<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.36134817" y3="-0.77398633" z3="1.52707805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97190686" y3="-0.2461926" z3="2.28034214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.9362808" y3="-0.7779316" z3="0.58547286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.44593037" y3="-0.17811948" z3="1.35887524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0178739" y3="-2.19688284" z3="1.96391149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50877405" y3="-2.71732569" z3="1.13308682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.94969553" y3="-2.76150175" z3="2.15356501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12014353" y3="-2.28189824" z3="3.20045251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1638296" y3="-1.76229093" z3="3.00054168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.86953332" y3="-3.33900508" z3="3.39621884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7544608" y3="-1.69024723" z3="4.47093143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7183305" y3="-2.19262126" z3="4.66641765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.9386753" y3="-0.61138969" z3="4.33870675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85346749" y3="-1.89889714" z3="5.65228809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.76709054" y3="-1.16091633" z3="6.88505736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.27014013" y3="-1.98774451" z3="6.34385236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.91805939" y3="-1.54135128" z3="7.91150509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.85099927" y3="0.06322989" z3="6.87867862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.37972255" y3="0.92672639" z3="7.32510777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64455919" y3="0.3437863" z3="5.82929059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.47159022" y3="-0.14348906" z3="7.61737921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.13914458" y3="0.71071137" z3="7.39854814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.97993006" y3="-1.04103637" z3="7.21491735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3290891" y3="-0.27800467" z3="9.13489945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3078821" y3="-1.14682085" z3="9.37928885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20333674" y3="0.61080389" z3="9.52484167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67023769" y3="-0.42277693" z3="9.84898966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.31958235" y3="0.45067627" z3="9.65919717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53789671" y3="-0.51369308" z3="10.94062632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21000575" y3="-1.32114832" z3="9.49997929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85160246" y3="-3.07494563" z3="6.19239512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89563864" y3="-2.87944537" z3="7.27933718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10546232" y3="-0.87216469" z3="6.23052513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.21211168" y3="0.10792333" z3="5.7520913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.84752433" y3="2.79846415" z3="9.0058997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.4428649" y3="2.7373007" z3="9.93408679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.04947801" y3="3.77794685" z3="8.53988237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78073951" y3="2.77583899" z3="9.2925688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18221729" y3="1.6500351" z3="8.05635191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2449581" y3="1.71475245" z3="7.75676253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.59391641" y3="1.7676234" z3="7.12993165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.91317332" y3="0.28474318" z3="8.68220639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.47715761" y3="0.20751129" z3="9.63267549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85208262" y3="0.17068612" z3="8.96408035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.36373991" y3="-0.93173352" z3="7.89420713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.1203324" y3="-2.08471825" z3="8.37035348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32992085" y3="-0.77114366" z3="7.36194902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" 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="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.3613,-.774,1.5271;-5.9719,-.2462,2.2803;-5.9363,-.7779,.5855;-4.4459,-.1781,1.3589;-5.0179,-2.1969,1.9639;-4.5088,-2.7173,1.1331;-5.9497,-2.7615,2.1536;-4.1201,-2.2819,3.2005;-3.1638,-1.7623,3.0005;-3.8695,-3.339,3.3962;-4.7545,-1.6902,4.4709;-5.7183,-2.1926,4.6664;-4.9387,-.6114,4.3387;-3.8535,-1.8989,5.6523;-1.7671,-1.1609,6.8851;-1.2701,-1.9877,6.3439;-1.9181,-1.5414,7.9115;-.851,.0632,6.8787;-1.3797,.9267,7.3251;-.6446,.3438,5.8293;.4716,-.1435,7.6174;1.1391,.7107,7.3985;.9799,-1.041,7.2149;.3291,-.278,9.1349;-.3079,-1.1468,9.3793;-.2033,.6108,9.5248;1.6702,-.4228,9.849;2.3196,.4507,9.6592;1.5379,-.5137,10.9406;2.21,-1.3211,9.5;-3.8516,-3.0749,6.1924;-3.8956,-2.8794,7.2793;-3.1055,-.8722,6.2305;-3.2121,.1079,5.7521;-3.8475,2.7985,9.0059;-4.4429,2.7373,9.9341;-4.0495,3.7779,8.5399;-2.7807,2.7758,9.2926;-4.1822,1.65,8.0564;-5.245,1.7148,7.7568;-3.5939,1.7676,7.1299;-3.9132,.2847,8.6822;-4.4772,.2075,9.6327;-2.8521,.1707,8.9641;-4.3637,-.9317,7.8942;-4.1203,-2.0847,8.3704;-5.3299,-.7711,7.3619;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263750858117</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">0.001906842955 0.000374501244 0.032746818114 0.008421682685</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123744263 0.000016020 0.000047052 0.000109020 0.000177462 0.000253674 0.000393685 0.000606813 0.000814047 0.001018890 0.002130839 0.002406524 0.002877454 0.002928820 0.003292369 0.003663550 0.005124327 0.005942782 0.006565306 0.007388788 0.008379944 0.010580630 0.010809742 0.013714886 0.017607062 0.017798897 0.021154526 0.022313803 0.025381790 0.029174597 0.029834898 0.032893046 0.034815305 0.035605935 0.039068982 0.039472828 0.041660543 0.043137372 0.046107057 0.047482330 0.050341803 0.051027800 0.052226237 0.053061111 0.053233563 0.055128725 0.056792210 0.059932114 0.066022018 0.066196724 0.068665401 0.069423740 0.072613895 0.075053406 0.076300470 0.077526895 0.078836989 0.080516868 0.082222330 0.086512933 0.092148890 0.093642178 0.098549550 0.105679601 0.109389959 0.112149694 0.112535359 0.115875941 0.116188294 0.117910714 0.121835798 0.130204276 0.133585031 0.135086859 0.140925542 0.144083295 0.149417543 0.151017424 0.154517086 0.158030358 0.168236392 0.177310090 0.184853036 0.188425757 0.196216047 0.199139986 0.205061092 0.216632811 0.222603129 0.232261732 0.247683636 0.280251881 0.297654976 0.313001602 0.340044382 0.363318724 0.389829695 0.415597983 0.476399895 0.536326661 0.553771864 0.582207190 0.603863652 0.609073759 0.627896529 0.698712651 0.745647001 0.753363178 0.767978223 0.771697061 0.779640652 0.780616339 0.784458852 0.791305666 0.794527577 0.797388061 0.807900531 0.825293638 0.826641489 0.828487673 0.833765836 0.851759816 0.856174393 0.876834786 0.878413904 0.901971036 0.904530389 0.912033333 0.914643937 0.923067422 0.933117819 0.935133246 1.067708052 1.098259909 1.286105698</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="-5.36793297" y3="-0.77504222" z3="1.52555817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97723905" y3="-0.24422969" z3="2.27772241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.94173957" y3="-0.77783472" z3="0.58323899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45009108" y3="-0.18270532" z3="1.35786102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.02973692" y3="-2.1985458" z3="1.9645952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52322634" y3="-2.72225285" z3="1.13419061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.96350438" y3="-2.75939168" z3="2.15597646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13042343" y3="-2.28413055" z3="3.19973985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17291628" y3="-1.76801217" z3="2.99656827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.8825438" y3="-3.34150237" z3="3.39752838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75637816" y3="-1.68809981" z3="4.47168651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71849306" y3="-2.19029757" z3="4.67695704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.94315759" y3="-0.60983882" z3="4.33697242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84511062" y3="-1.89551703" z3="5.64710694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.75562675" y3="-1.15313266" z3="6.8776391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.25144018" y3="-1.98247483" z3="6.34659225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.9175246" y3="-1.53062606" z3="7.90343433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83858683" y3="0.07093519" z3="6.88018805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36966713" y3="0.93322675" z3="7.32668865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62599431" y3="0.35507315" z3="5.83291649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.48104459" y3="-0.13786882" z3="7.62416746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.14957503" y3="0.71719608" z3="7.41128694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.99151815" y3="-1.03373308" z3="7.22061816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.33311706" y3="-0.2779107" z3="9.14063742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30424376" y3="-1.14805449" z3="9.3794522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20098271" y3="0.60937072" z3="9.5318622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67201832" y3="-0.42460825" z3="9.85870386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.32209298" y3="0.4491633" z3="9.67281725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53656081" y3="-0.51803505" z3="10.94976587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21270939" y3="-1.32220458" z3="9.50914021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84558181" y3="-3.06729518" z3="6.19483292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.91131334" y3="-2.85827049" z3="7.29200082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08591977" y3="-0.86790985" z3="6.20793481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.18574468" y3="0.10818472" z3="5.71934448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.84693357" y3="2.79242294" z3="9.00090993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44011739" y3="2.73884273" z3="9.93101813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.04505909" y3="3.77041869" z3="8.53041558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.77943908" y3="2.76513293" z3="9.28442276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19053034" y3="1.6419898" z3="8.05775228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.25446439" y3="1.70870725" z3="7.76296528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.60612816" y3="1.75062214" z3="7.12797875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.92278654" y3="0.27823092" z3="8.68562563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4828183" y3="0.20219892" z3="9.63880147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.86108919" y3="0.15990525" z3="8.96329645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.37392207" y3="-0.93121434" z3="7.894667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.12426093" y3="-2.08625845" z3="8.36041572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33345216" y3="-0.77528676" z3="7.3513571">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3679,-.775,1.5256;-5.9772,-.2442,2.2777;-5.9417,-.7778,.5832;-4.4501,-.1827,1.3579;-5.0297,-2.1985,1.9646;-4.5232,-2.7223,1.1342;-5.9635,-2.7594,2.156;-4.1304,-2.2841,3.1997;-3.1729,-1.768,2.9966;-3.8825,-3.3415,3.3975;-4.7564,-1.6881,4.4717;-5.7185,-2.1903,4.677;-4.9432,-.6098,4.337;-3.8451,-1.8955,5.6471;-1.7556,-1.1531,6.8776;-1.2514,-1.9825,6.3466;-1.9175,-1.5306,7.9034;-.8386,.0709,6.8802;-1.3697,.9332,7.3267;-.626,.3551,5.8329;.481,-.1379,7.6242;1.1496,.7172,7.4113;.9915,-1.0337,7.2206;.3331,-.2779,9.1406;-.3042,-1.1481,9.3795;-.201,.6094,9.5319;1.672,-.4246,9.8587;2.3221,.4492,9.6728;1.5366,-.518,10.9498;2.2127,-1.3222,9.5091;-3.8456,-3.0673,6.1948;-3.9113,-2.8583,7.292;-3.0859,-.8679,6.2079;-3.1857,.1082,5.7193;-3.8469,2.7924,9.0009;-4.4401,2.7388,9.931;-4.0451,3.7704,8.5304;-2.7794,2.7651,9.2844;-4.1905,1.642,8.0578;-5.2545,1.7087,7.763;-3.6061,1.7506,7.128;-3.9228,.2782,8.6856;-4.4828,.2022,9.6388;-2.8611,.1599,8.9633;-4.3739,-.9312,7.8947;-4.1243,-2.0863,8.3604;-5.3335,-.7753,7.3514;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263917056850</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">0.000813420718 0.000163691376 0.029879151103 0.008419652502</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123827680 -0.000019567 0.000044438 0.000101412 0.000175842 0.000238813 0.000386471 0.000600089 0.000807685 0.001018969 0.002130100 0.002403578 0.002879349 0.002947981 0.003290978 0.003661796 0.005100666 0.005965687 0.006573157 0.007382102 0.008517109 0.010580324 0.010920475 0.013741698 0.017726893 0.017797149 0.021217207 0.022370289 0.025386426 0.029185370 0.029836164 0.032893640 0.034830880 0.035605460 0.039071255 0.039472987 0.041652862 0.043154634 0.046153749 0.047519955 0.050345281 0.051028152 0.052226104 0.053062129 0.053234169 0.055132476 0.056792364 0.059931771 0.066022548 0.066196321 0.068665698 0.069424460 0.072614022 0.075055799 0.076300388 0.077527919 0.078837763 0.080517294 0.082223171 0.086518443 0.092149700 0.093649984 0.098550873 0.105709780 0.109400075 0.112149719 0.112536060 0.115877517 0.116195431 0.117911506 0.121851328 0.130209480 0.133585734 0.135090918 0.140932842 0.144101922 0.149419265 0.151017510 0.154516826 0.158031096 0.168236698 0.177311798 0.184853028 0.188426641 0.196215889 0.199139315 0.205061401 0.216637180 0.222617559 0.232261576 0.247703382 0.280257512 0.297687165 0.313002211 0.340062280 0.363323408 0.389845505 0.415604149 0.476399716 0.536326673 0.553771856 0.582207425 0.603863721 0.609074759 0.627897445 0.698726880 0.745650041 0.753363106 0.767978838 0.771721066 0.779645390 0.780628908 0.784459468 0.791306731 0.794527707 0.797400365 0.807910487 0.825293847 0.826651776 0.828491980 0.833765873 0.851765716 0.856178386 0.876835530 0.878414538 0.901981904 0.904533646 0.912042478 0.914645308 0.923071721 0.933118252 0.935151251 1.067811946 1.098275968 1.286114659</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="-5.379808" y3="-0.77696659" z3="1.52529328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98185493" y3="-0.23950831" z3="2.27867819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.95826552" y3="-0.77905882" z3="0.58580669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.45883299" y3="-0.19132625" z3="1.35103627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0489393" y3="-2.20132465" z3="1.96737235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55310549" y3="-2.73223446" z3="1.13496896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.98552463" y3="-2.75426766" z3="2.16839174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13999742" y3="-2.28902477" z3="3.19543819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17974078" y3="-1.78218422" z3="2.98157751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89982901" y3="-3.3476264" z3="3.3961951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7497729" y3="-1.68172941" z3="4.46991777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71451168" y3="-2.17506832" z3="4.68521616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.92919819" y3="-0.60262778" z3="4.33237307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83291105" y3="-1.89290029" z3="5.64077237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.74482917" y3="-1.14848664" z3="6.87524831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.23662533" y3="-1.97468262" z3="6.34365221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.91031816" y3="-1.52960957" z3="7.89894261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.83009732" y3="0.07765407" z3="6.88582362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36433394" y3="0.93783656" z3="7.33267124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61301589" y3="0.36577467" z3="5.84051625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.48718774" y3="-0.13100242" z3="7.6346051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.15427396" y3="0.7269087" z3="7.42840292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.00197718" y3="-1.0234767" z3="7.22894167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.33403459" y3="-0.27853102" z3="9.14994369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30280276" y3="-1.15083176" z3="9.38225698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20280057" y3="0.60603193" z3="9.54358632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.67045187" y3="-0.42672858" z3="9.87252373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.32019048" y3="0.44878296" z3="9.69353337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.53073906" y3="-0.52552067" z3="10.96263017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21382132" y3="-1.3219683" z3="9.52101444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83315726" y3="-3.06493105" z3="6.18534961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.90483785" y3="-2.85779562" z3="7.28590434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07450009" y3="-0.8655455" z3="6.20341835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.17193519" y3="0.1095319" z3="5.71146513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.84471728" y3="2.78912448" z3="8.99395858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.43286668" y3="2.7379416" z3="9.92735197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.04285658" y3="3.76704699" z3="8.52348473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.77570858" y3="2.75912437" z3="9.27152401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19626406" y3="1.63881328" z3="8.05382433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.26205831" y3="1.70667477" z3="7.76595313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.61772354" y3="1.7454408" z3="7.1202139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.92636177" y3="0.27519715" z3="8.6804584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.48894742" y3="0.19487754" z3="9.63167471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8651988" y3="0.1590735" z3="8.96068322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.36942337" y3="-0.93339347" z3="7.88362026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.11880065" y3="-2.0883646" z3="8.35147131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32768775" y3="-0.77978157" z3="7.33766557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3798,-.777,1.5253;-5.9819,-.2395,2.2787;-5.9583,-.7791,.5858;-4.4588,-.1913,1.351;-5.0489,-2.2013,1.9674;-4.5531,-2.7322,1.135;-5.9855,-2.7543,2.1684;-4.14,-2.289,3.1954;-3.1797,-1.7822,2.9816;-3.8998,-3.3476,3.3962;-4.7498,-1.6817,4.4699;-5.7145,-2.1751,4.6852;-4.9292,-.6026,4.3324;-3.8329,-1.8929,5.6408;-1.7448,-1.1485,6.8752;-1.2366,-1.9747,6.3437;-1.9103,-1.5296,7.8989;-.8301,.0777,6.8858;-1.3643,.9378,7.3327;-.613,.3658,5.8405;.4872,-.131,7.6346;1.1543,.7269,7.4284;1.002,-1.0235,7.2289;.334,-.2785,9.1499;-.3028,-1.1508,9.3823;-.2028,.606,9.5436;1.6705,-.4267,9.8725;2.3202,.4488,9.6935;1.5307,-.5255,10.9626;2.2138,-1.322,9.521;-3.8332,-3.0649,6.1853;-3.9048,-2.8578,7.2859;-3.0745,-.8655,6.2034;-3.1719,.1095,5.7115;-3.8447,2.7891,8.994;-4.4329,2.7379,9.9274;-4.0429,3.767,8.5235;-2.7757,2.7591,9.2715;-4.1963,1.6388,8.0538;-5.2621,1.7067,7.766;-3.6177,1.7454,7.1202;-3.9264,.2752,8.6805;-4.4889,.1949,9.6317;-2.8652,.1591,8.9607;-4.3694,-.9334,7.8836;-4.1188,-2.0884,8.3515;-5.3277,-.7798,7.3377;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263954301647</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">0.000804927530 0.000123719728 0.031383622670 0.008421870825</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123836030 0.000043106 0.000044897 0.000097903 0.000175541 0.000245253 0.000421720 0.000615747 0.000802084 0.001021768 0.002129909 0.002408726 0.002881366 0.002952595 0.003287839 0.003660506 0.005098710 0.005965518 0.006589330 0.007396753 0.008504772 0.010576228 0.010920639 0.013741543 0.017729299 0.017796975 0.021220173 0.022372361 0.025386767 0.029187202 0.029836288 0.032893657 0.034840049 0.035605439 0.039073129 0.039472975 0.041656163 0.043159893 0.046162798 0.047532581 0.050345259 0.051030147 0.052226049 0.053063421 0.053234664 0.055135345 0.056792360 0.059932638 0.066022331 0.066196307 0.068669308 0.069424344 0.072613792 0.075056339 0.076300389 0.077527863 0.078837970 0.080517318 0.082223201 0.086519877 0.092150291 0.093657856 0.098550943 0.105725297 0.109402429 0.112149771 0.112536137 0.115881426 0.116202590 0.117911751 0.121869947 0.130217459 0.133586972 0.135093349 0.140934486 0.144125959 0.149423444 0.151018028 0.154517494 0.158033035 0.168238911 0.177311770 0.184853329 0.188426674 0.196216370 0.199140052 0.205061409 0.216653390 0.222617207 0.232261719 0.247708413 0.280257193 0.297701315 0.313003686 0.340065928 0.363323415 0.389845885 0.415606105 0.476400447 0.536327056 0.553772894 0.582208630 0.603864423 0.609083875 0.627898036 0.698743443 0.745652411 0.753363553 0.767979501 0.771724893 0.779645444 0.780629023 0.784459918 0.791306832 0.794533016 0.797400278 0.807915361 0.825293909 0.826654284 0.828499341 0.833768285 0.851765899 0.856182214 0.876835594 0.878414981 0.901981878 0.904539249 0.912051677 0.914645858 0.923072691 0.933128441 0.935157984 1.067914645 1.098277323 1.286114747</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="-5.39285298" y3="-0.78022871" z3="1.52470321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98441477" y3="-0.23491554" z3="2.28089147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.9795132" y3="-0.78230008" z3="0.59023289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46909277" y3="-0.20210811" z3="1.33982385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.06862155" y3="-2.20502817" z3="1.97034311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.58448912" y3="-2.74349084" z3="1.13580689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.00761185" y3="-2.74988149" z3="2.18242813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14937085" y3="-2.29407205" z3="3.19073952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18688955" y3="-1.79615925" z3="2.96584782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91614092" y3="-3.35359359" z3="3.39476091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.74328914" y3="-1.67558618" z3="4.46713269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71087933" y3="-2.15940471" z3="4.69173856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.91451706" y3="-0.59554271" z3="4.3260918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.82028046" y3="-1.88946609" z3="5.63293832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.73523528" y3="-1.14439036" z3="6.87317294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.22284604" y3="-1.96830896" z3="6.34173234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.90463746" y3="-1.52856345" z3="7.89522273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.82322732" y3="0.08367864" z3="6.89170278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36140603" y3="0.94120617" z3="7.33899747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.60240354" y3="0.37572433" z3="5.84829808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.49140054" y3="-0.12444678" z3="7.64529343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.15686394" y3="0.73626565" z3="7.44563694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.0104605" y3="-1.01365609" z3="7.23791454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.33245663" y3="-0.27911867" z3="9.1593352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30318583" y3="-1.15398253" z3="9.38518518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20805357" y3="0.60237904" z3="9.55485686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66630199" y3="-0.42749496" z3="9.88663179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.31462756" y3="0.45045192" z3="9.71455011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.52238294" y3="-0.53192886" z3="10.97567332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21329428" y3="-1.31970825" z3="9.53300806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81788199" y3="-3.0628271" z3="6.17538079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.89588944" y3="-2.85608252" z3="7.27778579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0618778" y3="-0.86223912" z3="6.19555665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.1607991" y3="0.11420912" z3="5.70710189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.84239148" y3="2.78529402" z3="8.98996675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42836838" y3="2.73256603" z3="9.9245421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.0420469" y3="3.76375028" z3="8.5212379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.77280576" y3="2.75536786" z3="9.26504847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19530442" y3="1.63629333" z3="8.04896623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.26132062" y3="1.70480763" z3="7.7623912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.61770918" y3="1.7440441" z3="7.11502707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.92500652" y3="0.27180695" z3="8.6736766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.48932287" y3="0.18944862" z3="9.62387867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.86413023" y3="0.15627536" z3="8.95557338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.36560262" y3="-0.93573241" z3="7.87435235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.11437326" y3="-2.09130034" z3="8.33985155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32148319" y3="-0.78267384" z3="7.3243235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.3929,-.7802,1.5247;-5.9844,-.2349,2.2809;-5.9795,-.7823,.5902;-4.4691,-.2021,1.3398;-5.0686,-2.205,1.9703;-4.5845,-2.7435,1.1358;-6.0076,-2.7499,2.1824;-4.1494,-2.2941,3.1907;-3.1869,-1.7962,2.9658;-3.9161,-3.3536,3.3948;-4.7433,-1.6756,4.4671;-5.7109,-2.1594,4.6917;-4.9145,-.5955,4.3261;-3.8203,-1.8895,5.6329;-1.7352,-1.1444,6.8732;-1.2228,-1.9683,6.3417;-1.9046,-1.5286,7.8952;-.8232,.0837,6.8917;-1.3614,.9412,7.339;-.6024,.3757,5.8483;.4914,-.1244,7.6453;1.1569,.7363,7.4456;1.0105,-1.0137,7.2379;.3325,-.2791,9.1593;-.3032,-1.154,9.3852;-.2081,.6024,9.5549;1.6663,-.4275,9.8866;2.3146,.4505,9.7146;1.5224,-.5319,10.9757;2.2133,-1.3197,9.533;-3.8179,-3.0628,6.1754;-3.8959,-2.8561,7.2778;-3.0619,-.8622,6.1956;-3.1608,.1142,5.7071;-3.8424,2.7853,8.99;-4.4284,2.7326,9.9245;-4.042,3.7638,8.5212;-2.7728,2.7554,9.265;-4.1953,1.6363,8.049;-5.2613,1.7048,7.7624;-3.6177,1.744,7.115;-3.925,.2718,8.6737;-4.4893,.1894,9.6239;-2.8641,.1563,8.9556;-4.3656,-.9357,7.8744;-4.1144,-2.0913,8.3399;-5.3215,-.7827,7.3243;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263982831484</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">0.000278266097 0.000070464972 0.030002685085 0.008418389547</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001617157122 0.001078104748</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123836207 0.000041414 0.000048440 0.000099757 0.000182978 0.000249815 0.000403021 0.000614613 0.000805810 0.001021550 0.002135960 0.002408986 0.002881474 0.002951512 0.003289904 0.003662049 0.005098869 0.005965984 0.006588988 0.007399053 0.008506050 0.010577667 0.010924854 0.013742793 0.017729534 0.017797617 0.021224536 0.022376143 0.025386751 0.029187779 0.029836380 0.032893683 0.034841067 0.035605452 0.039074019 0.039472967 0.041657369 0.043161819 0.046164865 0.047534155 0.050345260 0.051031123 0.052226217 0.053063624 0.053234410 0.055135896 0.056792392 0.059932841 0.066022123 0.066196428 0.068670130 0.069424627 0.072613518 0.075056801 0.076300314 0.077527927 0.078837906 0.080517220 0.082223272 0.086519776 0.092150526 0.093659125 0.098550971 0.105728635 0.109402425 0.112149918 0.112536177 0.115881716 0.116204363 0.117912044 0.121874591 0.130218975 0.133587891 0.135094653 0.140934475 0.144128547 0.149426366 0.151018527 0.154517890 0.158034675 0.168238590 0.177315959 0.184853310 0.188426825 0.196216082 0.199141027 0.205061356 0.216658347 0.222622705 0.232260472 0.247715969 0.280256853 0.297703040 0.313005938 0.340065825 0.363323540 0.389846661 0.415606090 0.476400290 0.536327507 0.553772856 0.582210255 0.603864525 0.609085017 0.627898304 0.698743462 0.745652596 0.753363574 0.767979593 0.771725345 0.779645421 0.780629204 0.784460183 0.791307729 0.794537518 0.797400953 0.807916450 0.825294137 0.826654507 0.828499249 0.833768366 0.851766352 0.856182689 0.876836278 0.878415490 0.901982577 0.904539156 0.912053131 0.914646343 0.923073009 0.933131869 0.935159728 1.067914321 1.098280346 1.286114113</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="-5.40587904" y3="-0.78561723" z3="1.52232063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.9877219" y3="-0.23237452" z3="2.28026545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.00000928" y3="-0.78869956" z3="0.59258068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47983449" y3="-0.21465288" z3="1.32697735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.08757934" y3="-2.21016615" z3="1.97306412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.6144918" y3="-2.75655766" z3="1.13738089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.02845186" y3="-2.7472889" z3="2.19629267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15847203" y3="-2.29896661" z3="3.18599048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19404094" y3="-1.81018787" z3="2.94969361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9321198" y3="-3.35901426" z3="3.39490047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73663946" y3="-1.6677901" z3="4.46323901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70719991" y3="-2.14147885" z3="4.69723856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.89928759" y3="-0.5870214" z3="4.31784161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.80893382" y3="-1.88435712" z3="5.62483859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.72604199" y3="-1.13991708" z3="6.8690076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.21068697" y3="-1.95969657" z3="6.33429893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.89701623" y3="-1.53017349" z3="7.88839303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.81668021" y3="0.09009238" z3="6.89668585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35849261" y3="0.94467282" z3="7.34518382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5916466" y3="0.38703293" z3="5.85553788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.49499247" y3="-0.1185073" z3="7.65546439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.1596327" y3="0.74433736" z3="7.4623806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.01774632" y3="-1.00497688" z3="7.24687705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.32951319" y3="-0.27968444" z3="9.16815166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30553187" y3="-1.15661554" z3="9.38752592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21442903" y3="0.59916432" z3="9.56483925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66031163" y3="-0.42861813" z3="9.90097253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.30779177" y3="0.45123826" z3="9.73563536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.51156345" y3="-0.53793046" z3="10.98888511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.21063118" y3="-1.31830012" z3="9.54617029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80393007" y3="-3.05945219" z3="6.16336069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.88506188" y3="-2.85600763" z3="7.26661827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05209564" y3="-0.85776902" z3="6.19080603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.15194199" y3="0.12005426" z3="5.70522897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.8392042" y3="2.78220478" z3="8.98777848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42317679" y3="2.72836871" z3="9.92361038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.04003737" y3="3.76112644" z3="8.5204809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7689661" y3="2.75219319" z3="9.26043703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19383986" y3="1.63411445" z3="8.04623597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.26042252" y3="1.70270442" z3="7.76164248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.61799312" y3="1.74295279" z3="7.11126411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.92224034" y3="0.26892505" z3="8.66881607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.48811482" y3="0.18358027" z3="9.61777891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.86172753" y3="0.154547" z3="8.95245448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.35883445" y3="-0.9374875" z3="7.86571313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.10685404" y3="-2.09375216" z3="8.32988671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31403922" y3="-0.78491054" z3="7.3146058">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4059,-.7856,1.5223;-5.9877,-.2324,2.2803;-6,-.7887,.5926;-4.4798,-.2147,1.327;-5.0876,-2.2102,1.9731;-4.6145,-2.7566,1.1374;-6.0285,-2.7473,2.1963;-4.1585,-2.299,3.186;-3.194,-1.8102,2.9497;-3.9321,-3.359,3.3949;-4.7366,-1.6678,4.4632;-5.7072,-2.1415,4.6972;-4.8993,-.587,4.3178;-3.8089,-1.8844,5.6248;-1.726,-1.1399,6.869;-1.2107,-1.9597,6.3343;-1.897,-1.5302,7.8884;-.8167,.0901,6.8967;-1.3585,.9447,7.3452;-.5916,.387,5.8555;.495,-.1185,7.6555;1.1596,.7443,7.4624;1.0177,-1.005,7.2469;.3295,-.2797,9.1682;-.3055,-1.1566,9.3875;-.2144,.5992,9.5648;1.6603,-.4286,9.901;2.3078,.4512,9.7356;1.5116,-.5379,10.9889;2.2106,-1.3183,9.5462;-3.8039,-3.0595,6.1634;-3.8851,-2.856,7.2666;-3.0521,-.8578,6.1908;-3.1519,.1201,5.7052;-3.8392,2.7822,8.9878;-4.4232,2.7284,9.9236;-4.04,3.7611,8.5205;-2.769,2.7522,9.2604;-4.1938,1.6341,8.0462;-5.2604,1.7027,7.7616;-3.618,1.743,7.1113;-3.9222,.2689,8.6688;-4.4881,.1836,9.6178;-2.8617,.1545,8.9525;-4.3588,-.9375,7.8657;-4.1069,-2.0938,8.3299;-5.314,-.7849,7.3146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264007073167</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">0.000319115279 0.000075638113 0.029901527755 0.008419766329</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123836108 0.000041417 0.000047350 0.000104103 0.000181477 0.000250928 0.000413288 0.000612955 0.000806932 0.001021649 0.002137950 0.002409001 0.002881519 0.002952517 0.003290429 0.003661976 0.005099133 0.005966177 0.006588992 0.007399853 0.008506101 0.010577860 0.010925715 0.013743792 0.017729738 0.017798689 0.021224588 0.022376541 0.025386733 0.029187975 0.029836423 0.032893554 0.034841231 0.035605557 0.039074186 0.039472976 0.041657617 0.043161798 0.046164913 0.047534507 0.050345216 0.051031406 0.052226118 0.053063604 0.053234027 0.055136241 0.056792198 0.059932728 0.066021730 0.066196378 0.068670689 0.069423865 0.072613102 0.075056719 0.076299964 0.077527915 0.078837830 0.080517034 0.082223251 0.086519759 0.092150491 0.093659577 0.098551013 0.105729821 0.109402468 0.112149853 0.112536261 0.115881724 0.116204758 0.117912035 0.121875461 0.130219848 0.133588118 0.135094863 0.140934531 0.144129525 0.149426796 0.151018484 0.154517955 0.158035111 0.168238498 0.177314895 0.184853173 0.188426883 0.196215912 0.199141190 0.205061486 0.216658632 0.222620884 0.232256884 0.247715449 0.280257220 0.297703670 0.313006425 0.340066400 0.363323432 0.389846751 0.415607087 0.476400450 0.536328612 0.553772851 0.582210427 0.603864666 0.609085060 0.627898290 0.698743614 0.745652912 0.753363755 0.767979800 0.771725714 0.779645436 0.780629370 0.784460076 0.791307695 0.794538744 0.797400882 0.807917140 0.825294159 0.826654535 0.828499302 0.833768257 0.851766379 0.856183060 0.876836489 0.878415275 0.901982746 0.904539965 0.912053872 0.914646322 0.923073201 0.933132798 0.935160520 1.067914561 1.098285596 1.286114672</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="-5.41886484" y3="-0.79213427" z3="1.51856893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99022616" y3="-0.23018284" z3="2.27817313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.02124032" y3="-0.79698741" z3="0.59411271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.49069424" y3="-0.22869489" z3="1.31148396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.10630769" y3="-2.21600532" z3="1.97550798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64439333" y3="-2.7709295" z3="1.13915991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04891614" y3="-2.74518141" z3="2.2103546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16742857" y3="-2.30370606" z3="3.18099038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20121337" y3="-1.82426603" z3="2.93308497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.94779714" y3="-3.36401674" z3="3.39554955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73003719" y3="-1.65917399" z3="4.45837569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70386277" y3="-2.12185288" z3="4.7012843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88320967" y3="-0.57770968" z3="4.30803383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.79807664" y3="-1.87864045" z3="5.61614935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.71745546" y3="-1.13553478" z3="6.86557505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.19953421" y3="-1.95294718" z3="6.32952938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.89080293" y3="-1.52934924" z3="7.88324831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80982504" y3="0.09546301" z3="6.90016582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35470548" y3="0.94837661" z3="7.34801745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58036057" y3="0.39510506" z3="5.8608268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.4984867" y3="-0.11327621" z3="7.66473716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.16258656" y3="0.75125031" z3="7.47755355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.0247437" y3="-0.99761583" z3="7.2560747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.32584325" y3="-0.2793589" z3="9.1760998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.30861744" y3="-1.15811819" z3="9.38964443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22172001" y3="0.59722989" z3="9.57282392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.65324569" y3="-0.42815014" z3="9.91509759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.29977319" y3="0.45357124" z3="9.75616574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.49920016" y3="-0.54161624" z3="11.00184581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20715415" y3="-1.31547156" z3="9.55996229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.79117099" y3="-3.05529913" z3="6.15127526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.87575887" y3="-2.85424076" z3="7.25581098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04223124" y3="-0.8528776" z3="6.18484827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.14282612" y3="0.12652408" z3="5.70272446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.8360317" y3="2.77818426" z3="8.98904071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.41927301" y3="2.7216936" z3="9.92511586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.03803624" y3="3.75799734" z3="8.52413207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.76559373" y3="2.74844578" z3="9.26083911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.19032438" y3="1.63205702" z3="8.04507335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.25695829" y3="1.70081562" z3="7.76083246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.61476679" y3="1.74334484" z3="7.1102898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.9180519" y3="0.26551093" z3="8.66446791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.48511168" y3="0.1771138" z3="9.61242635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85779948" y3="0.15132087" z3="8.94916123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.35239038" y3="-0.9390283" z3="7.85747505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.10016671" y3="-2.09644762" z3="8.31868743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30673668" y3="-0.78585382" z3="7.30495442">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4189,-.7921,1.5186;-5.9902,-.2302,2.2782;-6.0212,-.797,.5941;-4.4907,-.2287,1.3115;-5.1063,-2.216,1.9755;-4.6444,-2.7709,1.1392;-6.0489,-2.7452,2.2104;-4.1674,-2.3037,3.181;-3.2012,-1.8243,2.9331;-3.9478,-3.364,3.3955;-4.73,-1.6592,4.4584;-5.7039,-2.1219,4.7013;-4.8832,-.5777,4.308;-3.7981,-1.8786,5.6161;-1.7175,-1.1355,6.8656;-1.1995,-1.9529,6.3295;-1.8908,-1.5293,7.8832;-.8098,.0955,6.9002;-1.3547,.9484,7.348;-.5804,.3951,5.8608;.4985,-.1133,7.6647;1.1626,.7513,7.4776;1.0247,-.9976,7.2561;.3258,-.2794,9.1761;-.3086,-1.1581,9.3896;-.2217,.5972,9.5728;1.6532,-.4282,9.9151;2.2998,.4536,9.7562;1.4992,-.5416,11.0018;2.2072,-1.3155,9.56;-3.7912,-3.0553,6.1513;-3.8758,-2.8542,7.2558;-3.0422,-.8529,6.1848;-3.1428,.1265,5.7027;-3.836,2.7782,8.989;-4.4193,2.7217,9.9251;-4.038,3.758,8.5241;-2.7656,2.7484,9.2608;-4.1903,1.6321,8.0451;-5.257,1.7008,7.7608;-3.6148,1.7433,7.1103;-3.9181,.2655,8.6645;-4.4851,.1771,9.6124;-2.8578,.1513,8.9492;-4.3524,-.939,7.8575;-4.1002,-2.0964,8.3187;-5.3067,-.7859,7.305;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264028281997</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">0.000301339117 0.000069751437 0.028505298443 0.008425038451</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123835757 0.000038596 0.000060636 0.000101397 0.000181741 0.000253214 0.000408992 0.000613626 0.000807038 0.001021708 0.002139219 0.002408968 0.002881527 0.002953017 0.003290683 0.003662088 0.005099754 0.005966452 0.006589243 0.007401820 0.008506154 0.010577743 0.010925892 0.013744285 0.017729708 0.017798258 0.021224777 0.022376761 0.025386737 0.029188178 0.029836419 0.032893384 0.034841397 0.035605468 0.039074355 0.039472956 0.041657882 0.043161741 0.046165112 0.047534339 0.050345142 0.051031308 0.052226049 0.053063683 0.053233401 0.055136312 0.056791865 0.059932638 0.066021385 0.066196346 0.068670615 0.069422896 0.072612702 0.075056809 0.076299535 0.077527928 0.078837610 0.080516773 0.082223226 0.086519567 0.092150467 0.093659824 0.098551008 0.105730460 0.109401836 0.112149789 0.112536286 0.115881693 0.116205127 0.117912030 0.121875710 0.130219925 0.133588298 0.135095052 0.140934478 0.144129324 0.149426996 0.151017953 0.154518053 0.158035442 0.168238310 0.177314159 0.184853012 0.188426898 0.196215587 0.199141291 0.205061428 0.216655329 0.222620099 0.232251391 0.247717018 0.280256711 0.297703717 0.313005978 0.340066710 0.363323565 0.389846987 0.415607381 0.476400296 0.536328440 0.553772774 0.582210560 0.603864950 0.609085138 0.627898322 0.698743654 0.745653025 0.753363940 0.767979964 0.771725728 0.779645421 0.780629395 0.784459963 0.791307685 0.794539120 0.797400817 0.807917212 0.825294016 0.826654538 0.828498870 0.833768068 0.851766373 0.856183059 0.876836197 0.878415243 0.901982796 0.904539842 0.912053942 0.914646211 0.923073185 0.933133234 0.935160566 1.067914786 1.098285758 1.286114160</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="-5.4319829" y3="-0.79961414" z3="1.51416797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99400298" y3="-0.22950469" z3="2.27452064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.04152661" y3="-0.80665239" z3="0.59449048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.50220844" y3="-0.24310374" z3="1.29633133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12441066" y3="-2.22236991" z3="1.97787689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67289863" y3="-2.78560687" z3="1.1414908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06829975" y3="-2.74407067" z3="2.22386004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.17634653" y3="-2.30824381" z3="3.17625513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.20865537" y3="-1.83797535" z3="2.91699319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.96306373" y3="-3.36853244" z3="3.39706006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.72383061" y3="-1.65025168" z3="4.45317307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70069563" y3="-2.10198745" z3="4.70482848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86775823" y3="-0.56831876" z3="4.29753602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.78792141" y3="-1.8724847" z3="5.60736237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70877587" y3="-1.13117393" z3="6.8602542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.18875664" y3="-1.94492384" z3="6.32083551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.88315582" y3="-1.53064588" z3="7.87548969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.80291227" y3="0.10107518" z3="6.90307582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35090269" y3="0.95202161" z3="7.3508596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56859537" y3="0.40428757" z3="5.86580307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.50179082" y3="-0.10836246" z3="7.67372939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.16610386" y3="0.75713186" z3="7.49193321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.03087179" y3="-0.99131594" z3="7.26576218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.32160289" y3="-0.27802296" z3="9.18383109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31358328" y3="-1.15748228" z3="9.39213559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22826807" y3="0.59743953" z3="9.57974641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6452047" y3="-0.42799638" z3="9.92941651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.29202883" y3="0.45448095" z3="9.77622085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.48548455" y3="-0.54437977" z3="11.01502384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.20149797" y3="-1.31406204" z3="9.57498606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.77896814" y3="-3.05084192" z3="6.13852677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.86590547" y3="-2.85307933" z3="7.24428343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03304362" y3="-0.84766261" z3="6.17925825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.13429966" y3="0.13316581" z3="5.70020584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.83224558" y3="2.77429312" z3="8.99157442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.41494569" y3="2.7153115" z3="9.92786852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.03487094" y3="3.75515281" z3="8.52914022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.76161076" y3="2.74429885" z3="9.26266544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18658939" y3="1.63031739" z3="8.04497439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.25334794" y3="1.69940461" z3="7.76121133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.61136666" y3="1.744025" z3="7.1102401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.91373489" y3="0.26235665" z3="8.66097067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.48229841" y3="0.17059013" z3="9.6077088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.85389056" y3="0.14853878" z3="8.94717435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.34514558" y3="-0.94027563" z3="7.84965471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.09218009" y3="-2.09876997" z3="8.3082795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29907455" y3="-0.78684255" z3="7.29656559">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.432,-.7996,1.5142;-5.994,-.2295,2.2745;-6.0415,-.8067,.5945;-4.5022,-.2431,1.2963;-5.1244,-2.2224,1.9779;-4.6729,-2.7856,1.1415;-6.0683,-2.7441,2.2239;-4.1763,-2.3082,3.1763;-3.2087,-1.838,2.917;-3.9631,-3.3685,3.3971;-4.7238,-1.6503,4.4532;-5.7007,-2.102,4.7048;-4.8678,-.5683,4.2975;-3.7879,-1.8725,5.6074;-1.7088,-1.1312,6.8603;-1.1888,-1.9449,6.3208;-1.8832,-1.5306,7.8755;-.8029,.1011,6.9031;-1.3509,.952,7.3509;-.5686,.4043,5.8658;.5018,-.1084,7.6737;1.1661,.7571,7.4919;1.0309,-.9913,7.2658;.3216,-.278,9.1838;-.3136,-1.1575,9.3921;-.2283,.5974,9.5797;1.6452,-.428,9.9294;2.292,.4545,9.7762;1.4855,-.5444,11.015;2.2015,-1.3141,9.575;-3.779,-3.0508,6.1385;-3.8659,-2.8531,7.2443;-3.033,-.8477,6.1793;-3.1343,.1332,5.7002;-3.8322,2.7743,8.9916;-4.4149,2.7153,9.9279;-4.0349,3.7552,8.5291;-2.7616,2.7443,9.2627;-4.1866,1.6303,8.045;-5.2533,1.6994,7.7612;-3.6114,1.744,7.1102;-3.9137,.2624,8.661;-4.4823,.1706,9.6077;-2.8539,.1485,8.9472;-4.3451,-.9403,7.8497;-4.0922,-2.0988,8.3083;-5.2991,-.7868,7.2966;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264047148129</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">0.000238457522 0.000054697039 0.029677163115 0.008422576383</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001887128562 0.001258085708</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123835485 0.000036438 0.000050404 0.000114594 0.000180765 0.000251442 0.000411606 0.000613641 0.000807112 0.001022414 0.002140720 0.002408970 0.002881535 0.002953565 0.003290668 0.003662153 0.005100079 0.005966383 0.006589617 0.007402931 0.008506008 0.010577654 0.010926089 0.013744636 0.017729682 0.017798269 0.021224898 0.022376954 0.025386731 0.029188278 0.029836406 0.032893222 0.034841410 0.035605438 0.039074402 0.039472958 0.041657734 0.043161540 0.046165043 0.047534184 0.050344997 0.051031231 0.052225936 0.053063593 0.053232605 0.055136204 0.056791448 0.059932495 0.066021014 0.066196325 0.068670613 0.069421537 0.072612154 0.075056561 0.076299033 0.077527934 0.078837338 0.080516392 0.082223188 0.086519469 0.092150446 0.093659777 0.098551014 0.105730554 0.109401324 0.112149696 0.112536299 0.115881672 0.116205183 0.117912023 0.121875747 0.130220090 0.133588287 0.135095035 0.140934443 0.144129115 0.149426849 0.151017526 0.154518092 0.158035424 0.168238093 0.177312227 0.184852785 0.188426935 0.196215282 0.199141295 0.205061346 0.216649927 0.222617046 0.232243521 0.247715962 0.280256098 0.297703771 0.313005074 0.340066712 0.363323167 0.389846963 0.415607693 0.476400179 0.536328397 0.553772692 0.582210163 0.603865054 0.609085187 0.627898278 0.698743573 0.745652990 0.753363963 0.767980080 0.771725715 0.779645423 0.780629429 0.784459790 0.791307654 0.794537318 0.797400764 0.807917264 0.825293896 0.826654472 0.828498113 0.833767791 0.851766367 0.856183073 0.876835565 0.878414822 0.901982805 0.904539702 0.912053965 0.914646102 0.923073109 0.933132440 0.935160567 1.067914803 1.098285782 1.286113346</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="-5.4428568" y3="-0.80716478" z3="1.50833231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99314614" y3="-0.22643811" z3="2.26967016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.06115103" y3="-0.81645646" z3="0.59439505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51042324" y3="-0.25987934" z3="1.27742578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.14259417" y3="-2.22891823" z3="1.98018896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.70257579" y3="-2.80217635" z3="1.14424132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.08866012" y3="-2.7412741" z3="2.23804445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18540782" y3="-2.31330685" z3="3.17142852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21584776" y3="-1.8532724" z3="2.90068028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97937524" y3="-3.37361597" z3="3.39902434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71737535" y3="-1.64080382" z3="4.44733939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69770767" y3="-2.08049811" z3="4.70760247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85105244" y3="-0.55839038" z3="4.28584024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77815438" y3="-1.8660683" z3="5.59835653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.70102341" y3="-1.1269809" z3="6.85632087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.17902445" y3="-1.93847154" z3="6.31532877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87734791" y3="-1.53000869" z3="7.86982366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.79645779" y3="0.10586079" z3="6.90549098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34711487" y3="0.95552682" z3="7.35235938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.55778641" y3="0.41124765" z3="5.86993499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.50482739" y3="-0.10395642" z3="7.68181162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.16943676" y3="0.7621792" z3="7.50436498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.03633003" y3="-0.98602462" z3="7.27508455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.31767841" y3="-0.27582774" z3="9.19080943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31792946" y3="-1.15593806" z3="9.39493322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23456872" y3="0.59878125" z3="9.58538126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.6377605" y3="-0.42614457" z3="9.94247361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.28465301" y3="0.45707758" z3="9.7940454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.47279939" y3="-0.54459409" z3="11.02705807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.19643006" y3="-1.31119237" z3="9.5891746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.76784391" y3="-3.04609998" z3="6.12575206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.85760041" y3="-2.85138216" z3="7.23273841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02426993" y3="-0.84246967" z3="6.17353343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.12592263" y3="0.13995977" z3="5.69792181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.82883009" y3="2.76951217" z3="8.99655043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.41148456" y3="2.70717311" z3="9.93264112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.03199242" y3="3.75175782" z3="8.53729745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75818285" y3="2.73920749" z3="9.26752758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.18256095" y3="1.62845032" z3="8.04623147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.24929098" y3="1.69800534" z3="7.76252199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.60727985" y3="1.74544199" z3="7.11196053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.90924647" y3="0.2586098" z3="8.65788508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.47858344" y3="0.16325923" z3="9.6038008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.84956196" y3="0.14448349" z3="8.94457879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.33900798" y3="-0.94150199" z3="7.84209374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.08595103" y3="-2.10139693" z3="8.29728883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.29220913" y3="-0.78694363" z3="7.28806311">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4429,-.8072,1.5083;-5.9931,-.2264,2.2697;-6.0612,-.8165,.5944;-4.5104,-.2599,1.2774;-5.1426,-2.2289,1.9802;-4.7026,-2.8022,1.1442;-6.0887,-2.7413,2.238;-4.1854,-2.3133,3.1714;-3.2158,-1.8533,2.9007;-3.9794,-3.3736,3.399;-4.7174,-1.6408,4.4473;-5.6977,-2.0805,4.7076;-4.8511,-.5584,4.2858;-3.7782,-1.8661,5.5984;-1.701,-1.127,6.8563;-1.179,-1.9385,6.3153;-1.8773,-1.53,7.8698;-.7965,.1059,6.9055;-1.3471,.9555,7.3524;-.5578,.4112,5.8699;.5048,-.104,7.6818;1.1694,.7622,7.5044;1.0363,-.986,7.2751;.3177,-.2758,9.1908;-.3179,-1.1559,9.3949;-.2346,.5988,9.5854;1.6378,-.4261,9.9425;2.2847,.4571,9.794;1.4728,-.5446,11.0271;2.1964,-1.3112,9.5892;-3.7678,-3.0461,6.1258;-3.8576,-2.8514,7.2327;-3.0243,-.8425,6.1735;-3.1259,.14,5.6979;-3.8288,2.7695,8.9966;-4.4115,2.7072,9.9326;-4.032,3.7518,8.5373;-2.7582,2.7392,9.2675;-4.1826,1.6285,8.0462;-5.2493,1.698,7.7625;-3.6073,1.7454,7.112;-3.9092,.2586,8.6579;-4.4786,.1633,9.6038;-2.8496,.1445,8.9446;-4.339,-.9415,7.8421;-4.086,-2.1014,8.2973;-5.2922,-.7869,7.2881;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264063635552</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">0.000469773396 0.000101621199 0.023690243866 0.008420249813</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123835170 -0.000002361 0.000076221 0.000117521 0.000186850 0.000250385 0.000411175 0.000615623 0.000807133 0.001030360 0.002143522 0.002409344 0.002881540 0.002954630 0.003290789 0.003662123 0.005100632 0.005966377 0.006589648 0.007403609 0.008505832 0.010577339 0.010926235 0.013744940 0.017729559 0.017797649 0.021225065 0.022377034 0.025386725 0.029188354 0.029836435 0.032893014 0.034841395 0.035605386 0.039074477 0.039472924 0.041657595 0.043161315 0.046165103 0.047533788 0.050344856 0.051031057 0.052225834 0.053063555 0.053231787 0.055136067 0.056791015 0.059932338 0.066020687 0.066196306 0.068670572 0.069420052 0.072611774 0.075056598 0.076298379 0.077527957 0.078837063 0.080515972 0.082223145 0.086519433 0.092150424 0.093659717 0.098551010 0.105730660 0.109400526 0.112149597 0.112536318 0.115881653 0.116205307 0.117912014 0.121875879 0.130220028 0.133588284 0.135095090 0.140934436 0.144128617 0.149427157 0.151016959 0.154518115 0.158035396 0.168238044 0.177310434 0.184852579 0.188426920 0.196214924 0.199141428 0.205061225 0.216648375 0.222617691 0.232237894 0.247717064 0.280255983 0.297703758 0.313005306 0.340067071 0.363323180 0.389846993 0.415608455 0.476400102 0.536328271 0.553772606 0.582210743 0.603865446 0.609085207 0.627898253 0.698743566 0.745653461 0.753364129 0.767980164 0.771725718 0.779645421 0.780629451 0.784459764 0.791307648 0.794539119 0.797400733 0.807917306 0.825293810 0.826654468 0.828497464 0.833767396 0.851766371 0.856183058 0.876835836 0.878414986 0.901982806 0.904539604 0.912054089 0.914645973 0.923073102 0.933133100 0.935160531 1.067914800 1.098285718 1.286112764</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="-5.45937085" y3="-0.81597719" z3="1.50482816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00555554" y3="-0.23221973" z3="2.26531646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.0811109" y3="-0.82776407" z3="0.59368473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5281669" y3="-0.27102953" z3="1.26826357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15869895" y3="-2.23554337" z3="1.98175089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.72626603" y3="-2.81360402" z3="1.14598214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10360752" y3="-2.74411782" z3="2.24865848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19323172" y3="-2.31672261" z3="3.16644581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.223421" y3="-1.86430625" z3="2.88517216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.99155509" y3="-3.37626999" z3="3.40045073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71147966" y3="-1.63224911" z3="4.44112959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69414133" y3="-2.06173838" z3="4.70912328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.83686757" y3="-0.54981131" z3="4.2744024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76883019" y3="-1.85997465" z3="5.58903406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.69263708" y3="-1.1232657" z3="6.84991302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.16873746" y3="-1.93111209" z3="6.30539481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.87001938" y3="-1.53204794" z3="7.86092924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.78957191" y3="0.11060224" z3="6.90743155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34343544" y3="0.95859914" z3="7.35350941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.54530195" y3="0.41908384" z3="5.87399089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.50751161" y3="-0.09988784" z3="7.69083115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.17300781" y3="0.76660807" z3="7.51822489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.04152012" y3="-0.98136649" z3="7.28608796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.3117981" y3="-0.27349957" z3="9.1986692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32511381" y3="-1.15376268" z3="9.3982292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24260197" y3="0.60071409" z3="9.59108777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.62754993" y3="-0.42484311" z3="9.95784936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.27540413" y3="0.45852125" z3="9.81435189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.45623151" y3="-0.54468263" z3="11.04134957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1882109" y3="-1.30947617" z3="9.60671568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.75699829" y3="-3.0414984" z3="6.1129256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.84863519" y3="-2.84974051" z3="7.22088332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.01538636" y3="-0.83744478" z3="6.16700245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11741569" y3="0.14629116" z3="5.69421694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.82222106" y3="2.76536784" z3="9.00055023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.40437114" y3="2.70017942" z3="9.93678459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.02547748" y3="3.74907902" z3="8.54448956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75140108" y3="2.73403468" z3="9.27083455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17662685" y3="1.62731358" z3="8.04684202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.24346539" y3="1.69793054" z3="7.76375638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.60170111" y3="1.74705835" z3="7.11267923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.90334439" y3="0.25559888" z3="8.65426645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4736305" y3="0.15691064" z3="9.59926103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.84396163" y3="0.14098968" z3="8.94177585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.33157784" y3="-0.94205234" z3="7.83413388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.0784634" y3="-2.10320736" z3="8.28639599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.28431845" y3="-0.78632954" z3="7.27974567">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4594,-.816,1.5048;-6.0056,-.2322,2.2653;-6.0811,-.8278,.5937;-4.5282,-.271,1.2683;-5.1587,-2.2355,1.9818;-4.7263,-2.8136,1.146;-6.1036,-2.7441,2.2487;-4.1932,-2.3167,3.1664;-3.2234,-1.8643,2.8852;-3.9916,-3.3763,3.4005;-4.7115,-1.6322,4.4411;-5.6941,-2.0617,4.7091;-4.8369,-.5498,4.2744;-3.7688,-1.86,5.589;-1.6926,-1.1233,6.8499;-1.1687,-1.9311,6.3054;-1.87,-1.532,7.8609;-.7896,.1106,6.9074;-1.3434,.9586,7.3535;-.5453,.4191,5.874;.5075,-.0999,7.6908;1.173,.7666,7.5182;1.0415,-.9814,7.2861;.3118,-.2735,9.1987;-.3251,-1.1538,9.3982;-.2426,.6007,9.5911;1.6275,-.4248,9.9578;2.2754,.4585,9.8144;1.4562,-.5447,11.0413;2.1882,-1.3095,9.6067;-3.757,-3.0415,6.1129;-3.8486,-2.8497,7.2209;-3.0154,-.8374,6.167;-3.1174,.1463,5.6942;-3.8222,2.7654,9.0006;-4.4044,2.7002,9.9368;-4.0255,3.7491,8.5445;-2.7514,2.734,9.2708;-4.1766,1.6273,8.0468;-5.2435,1.6979,7.7638;-3.6017,1.7471,7.1127;-3.9033,.2556,8.6543;-4.4736,.1569,9.5993;-2.844,.141,8.9418;-4.3316,-.9421,7.8341;-4.0785,-2.1032,8.2864;-5.2843,-.7863,7.2797;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264077244400</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">0.000461746255 0.000117417103 0.032267768911 0.008421855632</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123834865 -0.000207332 0.000065325 0.000167342 0.000248395 0.000261079 0.000411241 0.000619614 0.000807273 0.001139405 0.002159001 0.002410183 0.002881614 0.002962853 0.003297316 0.003663274 0.005101435 0.005966857 0.006590745 0.007403552 0.008505550 0.010576952 0.010926287 0.013744862 0.017729618 0.017797379 0.021225032 0.022377106 0.025386758 0.029188385 0.029836529 0.032893080 0.034841361 0.035605392 0.039074479 0.039472922 0.041657328 0.043161083 0.046165060 0.047533509 0.050344855 0.051031160 0.052225758 0.053063389 0.053231006 0.055135833 0.056790571 0.059932473 0.066020323 0.066196288 0.068670564 0.069421198 0.072611999 0.075057817 0.076298279 0.077527957 0.078837058 0.080516898 0.082223113 0.086520027 0.092150411 0.093659641 0.098551068 0.105730585 0.109400013 0.112149512 0.112537022 0.115881666 0.116205388 0.117911998 0.121876346 0.130220032 0.133588451 0.135095817 0.140934601 0.144128871 0.149428963 0.151018154 0.154518292 0.158035614 0.168239923 0.177315729 0.184852353 0.188427106 0.196214718 0.199142516 0.205063364 0.216664896 0.222634768 0.232261673 0.247726626 0.280258380 0.297703760 0.313010062 0.340081789 0.363327129 0.389847160 0.415631347 0.476405582 0.536328287 0.553772541 0.582214086 0.603869828 0.609085264 0.627899197 0.698743433 0.745657529 0.753364493 0.767980438 0.771725725 0.779645595 0.780629505 0.784469816 0.791307643 0.794557437 0.797400778 0.807917440 0.825293747 0.826654438 0.828496582 0.833767908 0.851766588 0.856183208 0.876855649 0.878421603 0.901982878 0.904539536 0.912055443 0.914647362 0.923073135 0.933135664 0.935160634 1.067916004 1.098285911 1.286112197</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="-5.46102917" y3="-0.82076626" z3="1.49653755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98501098" y3="-0.21668282" z3="2.26106499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.09955246" y3="-0.83499783" z3="0.59571837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52263748" y3="-0.29349573" z3="1.23602499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.17605855" y3="-2.2406252" z3="1.98513405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.7585338" y3="-2.83430008" z3="1.15057264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.12673122" y3="-2.73398257" z3="2.26622264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20187097" y3="-2.32209139" z3="3.16279624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22966998" y3="-1.88030016" z3="2.87123967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.00812195" y3="-3.3820312" z3="3.40276263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70588691" y3="-1.62423663" z3="4.43638886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69175705" y3="-2.04251665" z3="4.71191442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.82183933" y3="-0.54144434" z3="4.26427404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76093437" y3="-1.85478254" z3="5.5818294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.68677163" y3="-1.11990448" z3="6.84705373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.16142094" y3="-1.92579029" z3="6.30103245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.86498813" y3="-1.53163592" z3="7.85662981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7851807" y3="0.11453766" z3="6.90899242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34115281" y3="0.9614678" z3="7.35437847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53811691" y3="0.42456835" z3="5.87687783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.50935778" y3="-0.09598775" z3="7.69624721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.17519385" y3="0.77053871" z3="7.52590096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.04469392" y3="-0.97738605" z3="7.29316662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.30880199" y3="-0.26975975" z3="9.20325534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32876133" y3="-1.14989523" z3="9.40072274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24670632" y3="0.60452727" z3="9.59390952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.62190408" y3="-0.42148811" z3="9.96659305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.27028642" y3="0.46168503" z3="9.82520859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.44705852" y3="-0.54129527" z3="11.04939128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.18346937" y3="-1.30626418" z3="9.61731456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.74789823" y3="-3.03790108" z3="6.10213252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.8418896" y3="-2.84923041" z3="7.21102592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00893585" y3="-0.83336366" z3="6.16324721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.11154858" y3="0.15182217" z3="5.6936528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.82084662" y3="2.76004129" z3="9.00706802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.4029869" y3="2.6915676" z3="9.94305936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.02476003" y3="3.74500466" z3="8.55400918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75003988" y3="2.72861641" z3="9.27729617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.17441857" y3="1.62470095" z3="8.04987381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.24127999" y3="1.69542482" z3="7.76699537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.59961046" y3="1.74776767" z3="7.1160866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.90016585" y3="0.25129972" z3="8.65307611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4708264" y3="0.14908467" z3="9.59747237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.84081681" y3="0.13671973" z3="8.94072317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.32686494" y3="-0.94402722" z3="7.82882897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.07347933" y3="-2.10652369" z3="8.27774989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27914887" y3="-0.78733074" z3="7.27389929">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.461,-.8208,1.4965;-5.985,-.2167,2.2611;-6.0996,-.835,.5957;-4.5226,-.2935,1.236;-5.1761,-2.2406,1.9851;-4.7585,-2.8343,1.1506;-6.1267,-2.734,2.2662;-4.2019,-2.3221,3.1628;-3.2297,-1.8803,2.8712;-4.0081,-3.382,3.4028;-4.7059,-1.6242,4.4364;-5.6918,-2.0425,4.7119;-4.8218,-.5414,4.2643;-3.7609,-1.8548,5.5818;-1.6868,-1.1199,6.8471;-1.1614,-1.9258,6.301;-1.865,-1.5316,7.8566;-.7852,.1145,6.909;-1.3412,.9615,7.3544;-.5381,.4246,5.8769;.5094,-.096,7.6962;1.1752,.7705,7.5259;1.0447,-.9774,7.2932;.3088,-.2698,9.2033;-.3288,-1.1499,9.4007;-.2467,.6045,9.5939;1.6219,-.4215,9.9666;2.2703,.4617,9.8252;1.4471,-.5413,11.0494;2.1835,-1.3063,9.6173;-3.7479,-3.0379,6.1021;-3.8419,-2.8492,7.211;-3.0089,-.8334,6.1632;-3.1115,.1518,5.6937;-3.8208,2.76,9.0071;-4.403,2.6916,9.9431;-4.0248,3.745,8.554;-2.75,2.7286,9.2773;-4.1744,1.6247,8.0499;-5.2413,1.6954,7.767;-3.5996,1.7478,7.1161;-3.9002,.2513,8.6531;-4.4708,.1491,9.5975;-2.8408,.1367,8.9407;-4.3269,-.944,7.8288;-4.0735,-2.1065,8.2777;-5.2791,-.7873,7.2739;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264080199832</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">0.001883792594 0.000442105034 0.025195020469 0.008424598090</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123834516 -0.000713609 0.000066467 0.000166744 0.000250723 0.000283684 0.000415025 0.000620093 0.000807791 0.001673239 0.002294161 0.002413125 0.002882432 0.003021217 0.003409002 0.003687820 0.005102155 0.005973075 0.006596504 0.007404037 0.008505490 0.010576978 0.010926347 0.013745020 0.017729993 0.017797526 0.021224977 0.022377055 0.025386975 0.029188438 0.029836637 0.032895582 0.034841338 0.035605351 0.039074475 0.039472992 0.041657149 0.043160866 0.046165015 0.047533650 0.050345015 0.051031340 0.052225775 0.053063334 0.053230759 0.055135736 0.056790488 0.059933011 0.066020248 0.066196300 0.068670697 0.069437733 0.072614622 0.075062957 0.076301450 0.077527965 0.078837791 0.080528215 0.082223267 0.086524982 0.092150487 0.093659602 0.098551042 0.105730499 0.109399419 0.112149700 0.112540055 0.115882071 0.116205681 0.117911996 0.121878632 0.130221440 0.133589799 0.135100994 0.140935486 0.144134610 0.149438637 0.151035347 0.154518935 0.158038503 0.168252859 0.177352737 0.184852308 0.188427479 0.196215146 0.199154087 0.205075409 0.216874696 0.222830699 0.232516837 0.247834292 0.280300874 0.297704448 0.313068942 0.340205243 0.363371340 0.389848024 0.415757079 0.476460283 0.536336846 0.553772597 0.582264898 0.603892379 0.609085737 0.627903628 0.698745570 0.745699272 0.753366239 0.767980435 0.771725723 0.779646205 0.780629525 0.784549833 0.791307920 0.794774746 0.797400990 0.807917665 0.825293819 0.826654386 0.828495496 0.833767019 0.851767544 0.856183429 0.876995245 0.878482863 0.901982865 0.904543446 0.912060443 0.914649270 0.923074811 0.933184190 0.935160625 1.067916073 1.098285669 1.286113430</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="-5.47319089" y3="-0.82937797" z3="1.49264031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00502708" y3="-0.22923239" z3="2.24752265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.10000544" y3="-0.84099521" z3="0.58666547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53711223" y3="-0.30253772" z3="1.24472861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.1917926" y3="-2.24734733" z3="1.9858147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.77974473" y3="-2.8444243" z3="1.15379604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.14201543" y3="-2.73495152" z3="2.27047707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21342397" y3="-2.32983302" z3="3.15941043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23778044" y3="-1.90198077" z3="2.85827304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.03075423" y3="-3.38999938" z3="3.40790783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70098399" y3="-1.61409592" z3="4.42986635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69115041" y3="-2.01732163" z3="4.71475227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80392715" y3="-0.5309726" z3="4.24963004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.75271905" y3="-1.84778046" z3="5.57234592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.67930926" y3="-1.1159862" z3="6.84154425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.15240577" y3="-1.91914723" z3="6.29305075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.85886121" y3="-1.53212283" z3="7.84917203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7786578" y3="0.11910901" z3="6.91038592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33726234" y3="0.9647565" z3="7.35495107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52679374" y3="0.43156584" z3="5.88000886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51238636" y3="-0.09190952" z3="7.70363406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.17923875" y3="0.77465984" z3="7.53682865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.04955259" y3="-0.97319087" z3="7.30266297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.30474921" y3="-0.26618169" z3="9.20981123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.33441419" y3="-1.14601843" z3="9.40398477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25194554" y3="0.60834587" z3="9.59827572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.61425438" y3="-0.4189365" z3="9.97940606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.26385208" y3="0.46409149" z3="9.84171645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.43405629" y3="-0.53931161" z3="11.0614194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.17710515" y3="-1.30377243" z3="9.63227528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.73869238" y3="-3.03250919" z3="6.08875588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.83452481" y3="-2.84717952" z3="7.19877689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.00084446" y3="-0.82793244" z3="6.15705993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.10341829" y3="0.15877997" z3="5.69068257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81566575" y3="2.75506726" z3="9.01356333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39741602" y3="2.68294817" z3="9.94953197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01987867" y3="3.7417403" z3="8.56435704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7447288" y3="2.72268365" z3="9.28324621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16949746" y3="1.62332793" z3="8.05217414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.23643754" y3="1.69508299" z3="7.76982313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.59493145" y3="1.74985367" z3="7.11869951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8950678" y3="0.24773576" z3="8.65027532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.46638178" y3="0.14158926" z3="9.59383953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.83590686" y3="0.13253592" z3="8.93831131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.32049061" y3="-0.94460325" z3="7.82107898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.0673219" y3="-2.10861167" z3="8.2664993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.27219675" y3="-0.78627259" z3="7.26571857">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4732,-.8294,1.4926;-6.005,-.2292,2.2475;-6.1,-.841,.5867;-4.5371,-.3025,1.2447;-5.1918,-2.2473,1.9858;-4.7797,-2.8444,1.1538;-6.142,-2.735,2.2705;-4.2134,-2.3298,3.1594;-3.2378,-1.902,2.8583;-4.0308,-3.39,3.4079;-4.701,-1.6141,4.4299;-5.6912,-2.0173,4.7148;-4.8039,-.531,4.2496;-3.7527,-1.8478,5.5723;-1.6793,-1.116,6.8415;-1.1524,-1.9191,6.2931;-1.8589,-1.5321,7.8492;-.7787,.1191,6.9104;-1.3373,.9648,7.355;-.5268,.4316,5.88;.5124,-.0919,7.7036;1.1792,.7747,7.5368;1.0496,-.9732,7.3027;.3047,-.2662,9.2098;-.3344,-1.146,9.404;-.2519,.6083,9.5983;1.6143,-.4189,9.9794;2.2639,.4641,9.8417;1.4341,-.5393,11.0614;2.1771,-1.3038,9.6323;-3.7387,-3.0325,6.0888;-3.8345,-2.8472,7.1988;-3.0008,-.8279,6.1571;-3.1034,.1588,5.6907;-3.8157,2.7551,9.0136;-4.3974,2.6829,9.9495;-4.0199,3.7417,8.5644;-2.7447,2.7227,9.2832;-4.1695,1.6233,8.0522;-5.2364,1.6951,7.7698;-3.5949,1.7499,7.1187;-3.8951,.2477,8.6503;-4.4664,.1416,9.5938;-2.8359,.1325,8.9383;-4.3205,-.9446,7.8211;-4.0673,-2.1086,8.2665;-5.2722,-.7863,7.2657;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264085679864</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">0.002337896636 0.000536927597 0.032945481458 0.008424342662</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123834171 -0.000964444 0.000070611 0.000168206 0.000250909 0.000315509 0.000415214 0.000631466 0.000808498 0.001907093 0.002411582 0.002571771 0.002883182 0.003076462 0.003599769 0.004021578 0.005102629 0.005988776 0.006610324 0.007407251 0.008507448 0.010579195 0.010926515 0.013746203 0.017730985 0.017805447 0.021225200 0.022377541 0.025387161 0.029188423 0.029836623 0.032923097 0.034841439 0.035605342 0.039074567 0.039472953 0.041657188 0.043160959 0.046166022 0.047538641 0.050346143 0.051031245 0.052225583 0.053063554 0.053234495 0.055135412 0.056790028 0.059932110 0.066019828 0.066196234 0.068670773 0.069430775 0.072613219 0.075063563 0.076318806 0.077527991 0.078838021 0.080540403 0.082223424 0.086535154 0.092150527 0.093660255 0.098551533 0.105731109 0.109402145 0.112149525 0.112541670 0.115883838 0.116205712 0.117911997 0.121882202 0.130224780 0.133593043 0.135111302 0.140935400 0.144134043 0.149440201 0.151042660 0.154520094 0.158044428 0.168259097 0.177765156 0.184852240 0.188431973 0.196219788 0.199172681 0.205129067 0.216986317 0.223070243 0.232778541 0.248057872 0.280315796 0.297708790 0.313128036 0.340710411 0.363465379 0.389849594 0.416350760 0.476664844 0.536350473 0.553773025 0.582360944 0.603981819 0.609089182 0.627966626 0.698795065 0.745871485 0.753372125 0.767980442 0.771725985 0.779647863 0.780629544 0.784963818 0.791307902 0.795016428 0.797401645 0.807918040 0.825293851 0.826665643 0.828627157 0.833804135 0.851767537 0.856187135 0.877162717 0.878575480 0.901982924 0.904544556 0.912070172 0.914652262 0.923075383 0.933206535 0.935162658 1.067920872 1.098285444 1.286113130</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="-5.48342058" y3="-0.83658982" z3="1.48658417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99426723" y3="-0.21860851" z3="2.24885368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12988059" y3="-0.85488514" z3="0.59082775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54187665" y3="-0.32200386" z3="1.21178313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.20733706" y3="-2.25249004" z3="1.98913211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.80758524" y3="-2.85992618" z3="1.15681619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.15889985" y3="-2.73185111" z3="2.28802471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21905282" y3="-2.33076599" z3="3.15547151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24576238" y3="-1.90737074" z3="2.8455727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.03698386" y3="-3.38866264" z3="3.40909742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.69571146" y3="-1.60912722" z3="4.42422912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68493132" y3="-2.00656348" z3="4.71397771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.79587002" y3="-0.5276618" z3="4.2401147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.74487748" y3="-1.84343865" z3="5.56433853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.67259295" y3="-1.11259785" z3="6.83534149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.14381515" y3="-1.91230903" z3="6.2835552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.85254057" y3="-1.53384859" z3="7.84076325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.77363281" y3="0.12344169" z3="6.91135372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33515556" y3="0.96760104" z3="7.35502559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51695918" y3="0.43845771" z3="5.88293805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51359469" y3="-0.08804327" z3="7.71085294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18145272" y3="0.77845223" z3="7.54765333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.05261534" y3="-0.96929259" z3="7.31229536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29844032" y3="-0.26266184" z3="9.21602383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34261318" y3="-1.14189815" z3="9.40680483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25923282" y3="0.61232163" z3="9.60205399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.60392136" y3="-0.41693542" z3="9.99222564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.25505573" y3="0.46550891" z3="9.85814199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41812491" y3="-0.53744987" z3="11.07329048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16772371" y3="-1.30219283" z3="9.64775765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72900095" y3="-3.02923251" z3="6.07829521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.82647538" y3="-2.84611269" z3="7.18878846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.99400818" y3="-0.82388576" z3="6.15092073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09753357" y3="0.16373705" z3="5.68676891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80937795" y3="2.7503313" z3="9.01937915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39069504" y3="2.67488747" z3="9.95536813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01359936" y3="3.73868602" z3="8.57390932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73831305" y3="2.71674137" z3="9.28846225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16386929" y3="1.62207189" z3="8.05410577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.23090367" y3="1.69502763" z3="7.77240646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.58962517" y3="1.75167488" z3="7.12083526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.88948606" y3="0.24451703" z3="8.64761318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.46118831" y3="0.13521332" z3="9.59055966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.83047434" y3="0.12853402" z3="8.93581156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.31428364" y3="-0.94534047" z3="7.81475675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.06093637" y3="-2.11037582" z3="8.25726151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.26564374" y3="-0.78574603" z3="7.25920875">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4834,-.8366,1.4866;-5.9943,-.2186,2.2489;-6.1299,-.8549,.5908;-4.5419,-.322,1.2118;-5.2073,-2.2525,1.9891;-4.8076,-2.8599,1.1568;-6.1589,-2.7319,2.288;-4.2191,-2.3308,3.1555;-3.2458,-1.9074,2.8456;-4.037,-3.3887,3.4091;-4.6957,-1.6091,4.4242;-5.6849,-2.0066,4.714;-4.7959,-.5277,4.2401;-3.7449,-1.8434,5.5643;-1.6726,-1.1126,6.8353;-1.1438,-1.9123,6.2836;-1.8525,-1.5338,7.8408;-.7736,.1234,6.9114;-1.3352,.9676,7.355;-.517,.4385,5.8829;.5136,-.088,7.7109;1.1815,.7785,7.5477;1.0526,-.9693,7.3123;.2984,-.2627,9.216;-.3426,-1.1419,9.4068;-.2592,.6123,9.6021;1.6039,-.4169,9.9922;2.2551,.4655,9.8581;1.4181,-.5374,11.0733;2.1677,-1.3022,9.6478;-3.729,-3.0292,6.0783;-3.8265,-2.8461,7.1888;-2.994,-.8239,6.1509;-3.0975,.1637,5.6868;-3.8094,2.7503,9.0194;-4.3907,2.6749,9.9554;-4.0136,3.7387,8.5739;-2.7383,2.7167,9.2885;-4.1639,1.6221,8.0541;-5.2309,1.695,7.7724;-3.5896,1.7517,7.1208;-3.8895,.2445,8.6476;-4.4612,.1352,9.5906;-2.8305,.1285,8.9358;-4.3143,-.9453,7.8148;-4.0609,-2.1104,8.2573;-5.2656,-.7857,7.2592;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264099665074</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">0.002048101618 0.000485955575 0.031183792419 0.008417532319</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123833893 -0.000747000 0.000072089 0.000171374 0.000251477 0.000395583 0.000417282 0.000663645 0.000810532 0.001958488 0.002418056 0.002730016 0.002883509 0.003083105 0.003625199 0.004352004 0.005123386 0.005988955 0.006614208 0.007409515 0.008522724 0.010592859 0.010926874 0.013745744 0.017731028 0.017821255 0.021226570 0.022381548 0.025387208 0.029188428 0.029836678 0.032989392 0.034841944 0.035605616 0.039074824 0.039473165 0.041656886 0.043169863 0.046167759 0.047548015 0.050346858 0.051031007 0.052226250 0.053063459 0.053244051 0.055134945 0.056789642 0.059936140 0.066019688 0.066197328 0.068670786 0.069458046 0.072614338 0.075063404 0.076342437 0.077528358 0.078837688 0.080546891 0.082223474 0.086543884 0.092150612 0.093661091 0.098557164 0.105733984 0.109412925 0.112149322 0.112541729 0.115885131 0.116206443 0.117912014 0.121882626 0.130226398 0.133595574 0.135117962 0.140935733 0.144134595 0.149439937 0.151043194 0.154520455 0.158047344 0.168259187 0.178314186 0.184852072 0.188437822 0.196246725 0.199190651 0.205188608 0.217015922 0.223238549 0.232867454 0.248292522 0.280317912 0.297719786 0.313160725 0.341286757 0.363544474 0.389850334 0.416983580 0.476872816 0.536371380 0.553773444 0.582465488 0.604089340 0.609093280 0.628055040 0.698871986 0.746051228 0.753378985 0.767980664 0.771726545 0.779649001 0.780629577 0.785480591 0.791307894 0.795188271 0.797402831 0.807918423 0.825293802 0.826687254 0.828929832 0.833885992 0.851768174 0.856195480 0.877268732 0.878665941 0.901982982 0.904545556 0.912076756 0.914652082 0.923077743 0.933214647 0.935165450 1.067924938 1.098285247 1.286115339</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="-5.48918016" y3="-0.84329815" z3="1.48151734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99802874" y3="-0.22222441" z3="2.23794792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.13307433" y3="-0.85909488" z3="0.58655637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54774298" y3="-0.3350977" z3="1.20857517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.22322229" y3="-2.25920153" z3="1.99085686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.83342523" y3="-2.87625328" z3="1.16102997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.17798583" y3="-2.726887" z3="2.2975865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22933801" y3="-2.34042882" z3="3.15153824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25015276" y3="-1.93400068" z3="2.82967213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.06134068" y3="-3.39997148" z3="3.41394927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6881322" y3="-1.59707349" z3="4.41754748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68490567" y3="-1.97537969" z3="4.71789803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77065906" y3="-0.51381785" z3="4.22479472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73598044" y3="-1.83638409" z3="5.55560518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.66598804" y3="-1.10874935" z3="6.83202505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13587605" y3="-1.90612843" z3="6.27827064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84634547" y3="-1.5334201" z3="7.83580742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76895464" y3="0.12800885" z3="6.91248858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33295068" y3="0.97095178" z3="7.35525966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50942094" y3="0.44454574" z3="5.88549075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5152492" y3="-0.08342796" z3="7.71626211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18372569" y3="0.78287538" z3="7.55544087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.05545157" y3="-0.96490585" z3="7.31992378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29409763" y3="-0.25772459" z3="9.22040652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34883573" y3="-1.13601808" z3="9.40873931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26386645" y3="0.61807186" z3="9.60412176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.59617882" y3="-0.41387823" z3="10.00149272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.24912382" y3="0.4673334" z3="9.86928278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40615509" y3="-0.53348068" z3="11.08176047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15965571" y3="-1.30029815" z3="9.6596278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.72004361" y3="-3.02415027" z3="6.06504446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81977751" y3="-2.84516997" z3="7.17665564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98674606" y3="-0.81879471" z3="6.14711536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.09040778" y3="0.17056231" z3="5.68667575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80569131" y3="2.74450685" z3="9.026574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.38645754" y3="2.66595969" z3="9.9626313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01038487" y3="3.73419505" z3="8.58433278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73447094" y3="2.71031572" z3="9.29490757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16045435" y3="1.61929493" z3="8.05793545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2276425" y3="1.69285884" z3="7.77706344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.58682978" y3="1.75213149" z3="7.12475536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.88533614" y3="0.23984483" z3="8.64673363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45741722" y3="0.12673711" z3="9.5890227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82637628" y3="0.12368668" z3="8.93502315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.30869316" y3="-0.94716729" z3="7.80898498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.05536857" y3="-2.11399309" z3="8.24733132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25961753" y3="-0.78612346" z3="7.2530895">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4892,-.8433,1.4815;-5.998,-.2222,2.2379;-6.1331,-.8591,.5866;-4.5477,-.3351,1.2086;-5.2232,-2.2592,1.9909;-4.8334,-2.8763,1.161;-6.178,-2.7269,2.2976;-4.2293,-2.3404,3.1515;-3.2502,-1.934,2.8297;-4.0613,-3.4,3.4139;-4.6881,-1.5971,4.4175;-5.6849,-1.9754,4.7179;-4.7707,-.5138,4.2248;-3.736,-1.8364,5.5556;-1.666,-1.1087,6.832;-1.1359,-1.9061,6.2783;-1.8463,-1.5334,7.8358;-.769,.128,6.9125;-1.333,.971,7.3553;-.5094,.4445,5.8855;.5152,-.0834,7.7163;1.1837,.7829,7.5554;1.0555,-.9649,7.3199;.2941,-.2577,9.2204;-.3488,-1.136,9.4087;-.2639,.6181,9.6041;1.5962,-.4139,10.0015;2.2491,.4673,9.8693;1.4062,-.5335,11.0818;2.1597,-1.3003,9.6596;-3.72,-3.0242,6.065;-3.8198,-2.8452,7.1767;-2.9867,-.8188,6.1471;-3.0904,.1706,5.6867;-3.8057,2.7445,9.0266;-4.3865,2.666,9.9626;-4.0104,3.7342,8.5843;-2.7345,2.7103,9.2949;-4.1605,1.6193,8.0579;-5.2276,1.6929,7.7771;-3.5868,1.7521,7.1248;-3.8853,.2398,8.6467;-4.4574,.1267,9.589;-2.8264,.1237,8.935;-4.3087,-.9472,7.809;-4.0554,-2.114,8.2473;-5.2596,-.7861,7.2531;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264109870835</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">0.001965420633 0.000394379529 0.025205443180 0.008420621560</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123833394 -0.000617558 0.000079192 0.000172626 0.000251435 0.000414809 0.000473680 0.000746383 0.000817452 0.001988537 0.002427442 0.002880217 0.002909671 0.003084171 0.003640446 0.004514557 0.005181367 0.005990877 0.006613967 0.007410285 0.008557439 0.010614847 0.010927772 0.013751054 0.017731044 0.017839192 0.021229028 0.022390942 0.025387294 0.029188436 0.029837391 0.033077450 0.034842842 0.035606082 0.039075345 0.039473753 0.041657547 0.043199848 0.046171007 0.047559644 0.050347025 0.051030773 0.052226772 0.053063418 0.053243361 0.055135506 0.056790522 0.059955022 0.066019829 0.066202800 0.068670780 0.069592023 0.072621291 0.075066482 0.076370295 0.077528823 0.078838362 0.080547282 0.082223562 0.086545706 0.092150640 0.093661260 0.098575599 0.105738466 0.109427045 0.112149253 0.112542068 0.115885590 0.116208055 0.117912072 0.121883488 0.130227387 0.133597633 0.135117697 0.140938388 0.144148710 0.149447381 0.151046305 0.154520538 0.158049443 0.168260551 0.178909881 0.184851762 0.188446010 0.196311029 0.199194089 0.205241480 0.217064257 0.223230516 0.232869349 0.248332633 0.280357338 0.297727228 0.313165719 0.341608993 0.363550983 0.389850407 0.417369032 0.476954415 0.536373152 0.553773395 0.582477811 0.604160706 0.609096795 0.628174907 0.698952898 0.746077110 0.753380409 0.767980683 0.771727509 0.779649495 0.780629588 0.785847479 0.791308803 0.795199260 0.797403176 0.807918403 0.825293925 0.826710641 0.829415393 0.833932364 0.851770429 0.856207868 0.877278266 0.878669972 0.901983334 0.904545473 0.912082927 0.914652759 0.923077949 0.933251788 0.935172283 1.067950380 1.098285055 1.286131882</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="-5.50269935" y3="-0.85122634" z3="1.47549563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99730367" y3="-0.21860246" z3="2.23413475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15802443" y3="-0.87118277" z3="0.58752898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55910379" y3="-0.35256946" z3="1.18535499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.23944878" y3="-2.26380092" z3="1.99364791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.85863067" y3="-2.88703955" z3="1.1653594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.19281343" y3="-2.72594729" z3="2.31021947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23722495" y3="-2.34043732" z3="3.14784432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26245227" y3="-1.93644097" z3="2.81928113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.06774635" y3="-3.39694036" z3="3.41466113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68529346" y3="-1.59398708" z3="4.41209602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.678252" y3="-1.96957619" z3="4.71642518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76825601" y3="-0.51360529" z3="4.21624418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72848256" y3="-1.83259028" z3="5.54692908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.65833447" y3="-1.10522138" z3="6.82418936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12581903" y3="-1.89888998" z3="6.26731843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83966831" y3="-1.53534761" z3="7.82565605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76274184" y3="0.13265714" z3="6.9131428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33008701" y3="0.97409575" z3="7.3545162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49684212" y3="0.45202735" z3="5.88831791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51702154" y3="-0.07912861" z3="7.72478087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18708245" y3="0.78679896" z3="7.56771861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.05927611" y3="-0.96096608" z3="7.33192143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28701302" y3="-0.25264239" z3="9.22793121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35915007" y3="-1.12940063" z3="9.41284899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27102615" y3="0.62456567" z3="9.60831763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58432566" y3="-0.41165082" z3="10.01689408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.24035298" y3="0.46810568" z3="9.8886963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38734798" y3="-0.53075958" z3="11.09621689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14787949" y3="-1.29941168" z3="9.67850513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70964047" y3="-3.02103916" z3="6.05443512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81049715" y3="-2.84365948" z3="7.16660874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97911407" y3="-0.81498493" z3="6.13908262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08371313" y3="0.17516908" z3="5.68061195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79646159" y3="2.73934381" z3="9.03192047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37574745" y3="2.6575975" z3="9.96864921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.00113748" y3="3.73093568" z3="8.59388592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72480547" y3="2.70322709" z3="9.29843821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15362563" y3="1.61805147" z3="8.05950556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22118655" y3="1.69352717" z3="7.78046641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.581231" y3="1.75370395" z3="7.12596688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87872537" y3="0.2364144" z3="8.64317517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45115424" y3="0.11980542" z3="9.58480716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81995242" y3="0.11920336" z3="8.93159101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.30151144" y3="-0.94783653" z3="7.80146414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04780014" y3="-2.11553278" z3="8.23703492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25207892" y3="-0.78547428" z3="7.24551429">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5027,-.8512,1.4755;-5.9973,-.2186,2.2341;-6.158,-.8712,.5875;-4.5591,-.3526,1.1854;-5.2394,-2.2638,1.9936;-4.8586,-2.887,1.1654;-6.1928,-2.7259,2.3102;-4.2372,-2.3404,3.1478;-3.2625,-1.9364,2.8193;-4.0677,-3.3969,3.4147;-4.6853,-1.594,4.4121;-5.6783,-1.9696,4.7164;-4.7683,-.5136,4.2162;-3.7285,-1.8326,5.5469;-1.6583,-1.1052,6.8242;-1.1258,-1.8989,6.2673;-1.8397,-1.5353,7.8257;-.7627,.1327,6.9131;-1.3301,.9741,7.3545;-.4968,.452,5.8883;.517,-.0791,7.7248;1.1871,.7868,7.5677;1.0593,-.961,7.3319;.287,-.2526,9.2279;-.3592,-1.1294,9.4128;-.271,.6246,9.6083;1.5843,-.4117,10.0169;2.2404,.4681,9.8887;1.3873,-.5308,11.0962;2.1479,-1.2994,9.6785;-3.7096,-3.021,6.0544;-3.8105,-2.8437,7.1666;-2.9791,-.815,6.1391;-3.0837,.1752,5.6806;-3.7965,2.7393,9.0319;-4.3757,2.6576,9.9686;-4.0011,3.7309,8.5939;-2.7248,2.7032,9.2984;-4.1536,1.6181,8.0595;-5.2212,1.6935,7.7805;-3.5812,1.7537,7.126;-3.8787,.2364,8.6432;-4.4512,.1198,9.5848;-2.82,.1192,8.9316;-4.3015,-.9478,7.8015;-4.0478,-2.1155,8.237;-5.2521,-.7855,7.2455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264118421600</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">0.001809366824 0.000342172381 0.030169892872 0.008416459297</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123832960 -0.000524362 0.000083581 0.000172736 0.000253096 0.000414737 0.000497807 0.000796809 0.000884333 0.002005082 0.002438013 0.002882789 0.003078927 0.003096288 0.003657258 0.004513833 0.005211576 0.006003545 0.006616963 0.007410116 0.008594979 0.010637888 0.010928105 0.013768317 0.017731053 0.017849408 0.021231247 0.022402979 0.025387493 0.029188458 0.029837980 0.033128507 0.034844099 0.035607283 0.039075693 0.039474237 0.041660663 0.043240994 0.046174646 0.047572726 0.050346891 0.051030733 0.052227111 0.053063210 0.053242398 0.055136006 0.056792211 0.059986313 0.066019690 0.066211986 0.068671306 0.069754665 0.072628237 0.075071229 0.076406461 0.077530050 0.078840578 0.080548210 0.082223433 0.086546190 0.092150596 0.093661141 0.098607909 0.105742195 0.109435881 0.112149027 0.112543044 0.115885540 0.116208957 0.117912042 0.121889621 0.130233855 0.133597837 0.135122269 0.140942919 0.144176545 0.149460271 0.151051856 0.154520476 0.158052105 0.168260319 0.179354628 0.184851728 0.188452734 0.196391050 0.199198263 0.205281516 0.217156349 0.223227400 0.232918812 0.248358324 0.280409390 0.297738332 0.313183756 0.341828300 0.363551428 0.389850410 0.417603645 0.476996646 0.536375617 0.553773319 0.582486629 0.604217777 0.609099289 0.628278612 0.699009827 0.746076936 0.753381105 0.767981259 0.771728426 0.779649677 0.780629661 0.786117200 0.791309458 0.795272359 0.797403198 0.807918399 0.825294591 0.826723685 0.829887999 0.833957122 0.851773226 0.856224605 0.877278861 0.878671966 0.901983325 0.904552013 0.912098185 0.914658320 0.923077925 0.933297488 0.935178602 1.067981055 1.098284869 1.286141878</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="-5.50788647" y3="-0.85670908" z3="1.47126134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98958825" y3="-0.21416211" z3="2.22978591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.17199582" y3="-0.87618984" z3="0.5899261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.56253004" y3="-0.3690522" z3="1.16935672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25499682" y3="-2.26901029" z3="1.99656181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88723604" y3="-2.90352208" z3="1.16926819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.21218843" y3="-2.71804574" z3="2.32447788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24547365" y3="-2.34904635" z3="3.14400752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26506292" y3="-1.96137118" z3="2.80301254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.08911627" y3="-3.40715443" z3="3.4185559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67633971" y3="-1.58286395" z3="4.40570941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67713873" y3="-1.9394063" z3="4.72063272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.74231743" y3="-0.50051515" z3="4.20165142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71906524" y3="-1.82658787" z3="5.53871656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.65174339" y3="-1.10184068" z3="6.82134547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11778998" y3="-1.89294101" z3="6.26233847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83312464" y3="-1.53544053" z3="7.82110921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75851075" y3="0.13692846" z3="6.914686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32851121" y3="0.97698471" z3="7.35517655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49010599" y3="0.45787361" z3="5.89139077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51824963" y3="-0.0745182" z3="7.7303143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18840912" y3="0.79170154" z3="7.57593302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06201057" y3="-0.95614794" z3="7.33918882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28253561" y3="-0.24856272" z3="9.23235138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.36452211" y3="-1.12525668" z3="9.41429129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27671329" y3="0.62866842" z3="9.611028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57650904" y3="-0.40826013" z3="10.02597515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.23335949" y3="0.4710025" z3="9.899951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37558293" y3="-0.52687634" z3="11.10438609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14060472" y3="-1.29652682" z3="9.68981761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70059274" y3="-3.01693407" z3="6.04195252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.80409985" y3="-2.84355253" z3="7.15515074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97183928" y3="-0.81067232" z3="6.13568272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07679112" y3="0.18092493" z3="5.6804633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79304516" y3="2.73343819" z3="9.03739071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37107877" y3="2.64879115" z3="9.97460894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99849368" y3="3.72620759" z3="8.60251057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72105405" y3="2.69682719" z3="9.30234833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15115121" y3="1.61491272" z3="8.06227646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21896083" y3="1.69099678" z3="7.78454734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57975894" y3="1.75332751" z3="7.1285432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87543755" y3="0.23172035" z3="8.64179669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4483368" y3="0.11168312" z3="9.58270843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81675387" y3="0.11469023" z3="8.93047254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29638307" y3="-0.95012036" z3="7.79584091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04260245" y3="-2.1192933" z3="8.22774702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24640858" y3="-0.78676154" z3="7.23910426">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5079,-.8567,1.4713;-5.9896,-.2142,2.2298;-6.172,-.8762,.5899;-4.5625,-.3691,1.1694;-5.255,-2.269,1.9966;-4.8872,-2.9035,1.1693;-6.2122,-2.718,2.3245;-4.2455,-2.349,3.144;-3.2651,-1.9614,2.803;-4.0891,-3.4072,3.4186;-4.6763,-1.5829,4.4057;-5.6771,-1.9394,4.7206;-4.7423,-.5005,4.2017;-3.7191,-1.8266,5.5387;-1.6517,-1.1018,6.8213;-1.1178,-1.8929,6.2623;-1.8331,-1.5354,7.8211;-.7585,.1369,6.9147;-1.3285,.977,7.3552;-.4901,.4579,5.8914;.5182,-.0745,7.7303;1.1884,.7917,7.5759;1.062,-.9561,7.3392;.2825,-.2486,9.2324;-.3645,-1.1253,9.4143;-.2767,.6287,9.611;1.5765,-.4083,10.026;2.2334,.471,9.9;1.3756,-.5269,11.1044;2.1406,-1.2965,9.6898;-3.7006,-3.0169,6.042;-3.8041,-2.8436,7.1552;-2.9718,-.8107,6.1357;-3.0768,.1809,5.6805;-3.793,2.7334,9.0374;-4.3711,2.6488,9.9746;-3.9985,3.7262,8.6025;-2.7211,2.6968,9.3023;-4.1512,1.6149,8.0623;-5.219,1.691,7.7845;-3.5798,1.7533,7.1285;-3.8754,.2317,8.6418;-4.4483,.1117,9.5827;-2.8168,.1147,8.9305;-4.2964,-.9501,7.7958;-4.0426,-2.1193,8.2277;-5.2464,-.7868,7.2391;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264122180675</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">0.001834537610 0.000384474862 0.028228677217 0.008426393005</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123832353 -0.000437361 0.000086950 0.000172849 0.000253010 0.000414718 0.000505161 0.000801392 0.000961705 0.002016387 0.002444806 0.002882751 0.003082408 0.003299170 0.003683291 0.004530073 0.005214146 0.006010495 0.006620408 0.007410103 0.008624815 0.010652514 0.010928190 0.013784544 0.017731527 0.017859838 0.021233109 0.022415107 0.025388414 0.029188470 0.029838057 0.033149930 0.034845569 0.035609311 0.039075896 0.039474573 0.041664236 0.043281592 0.046177238 0.047582614 0.050346673 0.051030597 0.052227081 0.053063080 0.053244382 0.055136169 0.056799429 0.060018872 0.066019283 0.066223168 0.068671757 0.069937656 0.072635334 0.075077308 0.076441956 0.077530905 0.078842198 0.080547442 0.082223388 0.086545855 0.092150624 0.093660996 0.098639919 0.105744713 0.109440807 0.112148805 0.112544048 0.115885691 0.116209675 0.117912015 0.121901414 0.130254687 0.133598634 0.135136992 0.140947683 0.144211722 0.149474887 0.151063462 0.154520379 0.158055187 0.168260570 0.179594141 0.184851591 0.188458426 0.196466044 0.199198038 0.205301258 0.217462438 0.223296579 0.233126134 0.248359751 0.280522854 0.297741201 0.313274777 0.341875418 0.363565705 0.389850415 0.417630032 0.476996983 0.536384291 0.553773321 0.582507142 0.604222777 0.609099655 0.628330442 0.699024227 0.746158429 0.753381751 0.767981667 0.771729106 0.779649668 0.780629711 0.786169856 0.791311459 0.795623915 0.797405115 0.807918678 0.825296177 0.826729004 0.830182346 0.833957482 0.851775483 0.856235089 0.877295647 0.878685040 0.901983299 0.904553323 0.912105777 0.914664734 0.923081015 0.933429000 0.935184563 1.068023809 1.098284909 1.286147064</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="-5.52082465" y3="-0.86408612" z3="1.46527059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99517306" y3="-0.21437256" z3="2.22032966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18743681" y3="-0.88474001" z3="0.58717035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57504655" y3="-0.38462375" z3="1.15671401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27301886" y3="-2.27358028" z3="2.00004322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91546472" y3="-2.91569717" z3="1.17532648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.22939094" y3="-2.71480657" z3="2.33808706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25484291" y3="-2.350038" z3="3.14023067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27844103" y3="-1.96655171" z3="2.79148351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09866436" y3="-3.40538248" z3="3.41992424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67278024" y3="-1.5786654" z3="4.40015947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66978873" y3="-1.93132751" z3="4.71959049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.73785627" y3="-0.49918389" z3="4.19258091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71049218" y3="-1.82236146" z3="5.52961436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64357246" y3="-1.09812502" z3="6.81413599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.1070913" y3="-1.88577656" z3="6.25261057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82612867" y3="-1.53669773" z3="7.81167827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75200197" y3="0.14169419" z3="6.91552453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32537272" y3="0.98027891" z3="7.35445198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47738669" y3="0.46526361" z3="5.89439415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52022018" y3="-0.06999953" z3="7.73895401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.1916722" y3="0.79599664" z3="7.58856321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06625849" y3="-0.95175911" z3="7.3512174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27543818" y3="-0.24370186" z3="9.23977743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37410446" y3="-1.11935797" z3="9.41799951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28478941" y3="0.63436481" z3="9.61497853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56454098" y3="-0.40529044" z3="10.04148895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22373926" y3="0.47287653" z3="9.9192752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35663428" y3="-0.52332314" z3="11.11885735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12933286" y3="-1.29454006" z3="9.70914592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68891904" y3="-3.01362009" z3="6.03041921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79411409" y3="-2.84223721" z3="7.1442727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96341554" y3="-0.80675303" z3="6.12780108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06928006" y3="0.18595505" z3="5.67514644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78372217" y3="2.72781579" z3="9.04203617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35989139" y3="2.6401395" z3="9.9801353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98941869" y3="3.72232415" z3="8.61118632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71120003" y3="2.68949076" z3="9.30473256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14449402" y3="1.61298062" z3="8.06357788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21272697" y3="1.69092249" z3="7.78791019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57456346" y3="1.75400675" z3="7.12933914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86890485" y3="0.22768124" z3="8.63812425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44220085" y3="0.10411756" z3="9.57833524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81039707" y3="0.1096557" z3="8.92697092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28905772" y3="-0.95134562" z3="7.78798112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03478775" y3="-2.12157475" z3="8.21680494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23855772" y3="-0.78670799" z3="7.23100031">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5208,-.8641,1.4653;-5.9952,-.2144,2.2203;-6.1874,-.8847,.5872;-4.575,-.3846,1.1567;-5.273,-2.2736,2;-4.9155,-2.9157,1.1753;-6.2294,-2.7148,2.3381;-4.2548,-2.35,3.1402;-3.2784,-1.9666,2.7915;-4.0987,-3.4054,3.4199;-4.6728,-1.5787,4.4002;-5.6698,-1.9313,4.7196;-4.7379,-.4992,4.1926;-3.7105,-1.8224,5.5296;-1.6436,-1.0981,6.8141;-1.1071,-1.8858,6.2526;-1.8261,-1.5367,7.8117;-.752,.1417,6.9155;-1.3254,.9803,7.3545;-.4774,.4653,5.8944;.5202,-.07,7.739;1.1917,.796,7.5886;1.0663,-.9518,7.3512;.2754,-.2437,9.2398;-.3741,-1.1194,9.418;-.2848,.6344,9.615;1.5645,-.4053,10.0415;2.2237,.4729,9.9193;1.3566,-.5233,11.1189;2.1293,-1.2945,9.7091;-3.6889,-3.0136,6.0304;-3.7941,-2.8422,7.1443;-2.9634,-.8068,6.1278;-3.0693,.186,5.6751;-3.7837,2.7278,9.042;-4.3599,2.6401,9.9801;-3.9894,3.7223,8.6112;-2.7112,2.6895,9.3047;-4.1445,1.613,8.0636;-5.2127,1.6909,7.7879;-3.5746,1.754,7.1293;-3.8689,.2277,8.6381;-4.4422,.1041,9.5783;-2.8104,.1097,8.927;-4.2891,-.9513,7.788;-4.0348,-2.1216,8.2168;-5.2386,-.7867,7.231;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264127373500</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">0.001419312139 0.000306177314 0.027326453156 0.008426306670</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123831848 -0.000536866 0.000088542 0.000172886 0.000253161 0.000414650 0.000506740 0.000802319 0.000988417 0.002021988 0.002447259 0.002883270 0.003082445 0.003485081 0.003746065 0.004716105 0.005237134 0.006010387 0.006621892 0.007410194 0.008639347 0.010666774 0.010928716 0.013789520 0.017732208 0.017877700 0.021235688 0.022431836 0.025392927 0.029188488 0.029838069 0.033146961 0.034846496 0.035613593 0.039075971 0.039474641 0.041668667 0.043321197 0.046177552 0.047584509 0.050346516 0.051030339 0.052227164 0.053062826 0.053243120 0.055135563 0.056810586 0.060051817 0.066018771 0.066231641 0.068672559 0.070061113 0.072638259 0.075079691 0.076480331 0.077532057 0.078844117 0.080548779 0.082223271 0.086545488 0.092150588 0.093660839 0.098663285 0.105745985 0.109440484 0.112148603 0.112544421 0.115886642 0.116210059 0.117912014 0.121920913 0.130290261 0.133601100 0.135159510 0.140951207 0.144238747 0.149479748 0.151063505 0.154520431 0.158063644 0.168274033 0.179645930 0.184851277 0.188462013 0.196542038 0.199198559 0.205312664 0.217687786 0.223339325 0.233292594 0.248357715 0.280596013 0.297745577 0.313327287 0.341914857 0.363588706 0.389850685 0.417634144 0.477075414 0.536423945 0.553774283 0.582626155 0.604230884 0.609099749 0.628340715 0.699023633 0.746433548 0.753385968 0.767982082 0.771729259 0.779649647 0.780629846 0.786192564 0.791311844 0.795883638 0.797407205 0.807918637 0.825296908 0.826730771 0.830332118 0.833956672 0.851776933 0.856241085 0.877300695 0.878686428 0.901983259 0.904564113 0.912124104 0.914670115 0.923081741 0.933485719 0.935189507 1.068065627 1.098285089 1.286146341</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="-5.52865731" y3="-0.86981636" z3="1.46216516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98148131" y3="-0.20650198" z3="2.22284259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21425953" y3="-0.89251094" z3="0.59574078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5807103" y3="-0.40324799" z3="1.12987474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28670164" y3="-2.27766285" z3="2.00269735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.93742117" y3="-2.92497584" z3="1.17964862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24346013" y3="-2.71077857" z3="2.34705686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26338594" y3="-2.35744427" z3="3.13739744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28268228" y3="-1.98849492" z3="2.77845319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11829234" y3="-3.41380278" z3="3.42386748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66553894" y3="-1.56929088" z3="4.3943212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6694502" y3="-1.90400106" z3="4.72422651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71524463" y3="-0.48826578" z3="4.1790925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70198547" y3="-1.81729094" z3="5.52158853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.8194894" y3="-1.5378164" z3="7.8054279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74756094" y3="0.14580462" z3="6.91659219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.323916" y3="0.98297053" z3="7.35424348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46949382" y3="0.47114479" z3="5.89719831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52118166" y3="-0.06537643" z3="7.74504432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19302884" y3="0.80065614" z3="7.59730147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06884686" y3="-0.94721213" z3="7.35989326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26993347" y3="-0.23867909" z3="9.24470185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3820268" y3="-1.11310033" z3="9.42006613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29018024" y3="0.64041241" z3="9.61749061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55514253" y3="-0.40246198" z3="10.05177213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.21605089" y3="0.47479582" z3="9.93259701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34257211" y3="-0.52038954" z3="11.1280938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.11994361" y3="-1.29247988" z3="9.72166774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68046981" y3="-3.01006867" z3="6.01880002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7873708" y3="-2.84214115" z3="7.13347588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95619397" y3="-0.80302289" z3="6.12336495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06269392" y3="0.19082983" z3="5.67350742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77934423" y3="2.72203733" z3="9.04684425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35437286" y3="2.6314062" z3="9.98534389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98590102" y3="3.71766544" z3="8.61909717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70652949" y3="2.68340166" z3="9.30813512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14080071" y3="1.6098788" z3="8.06570857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.20928585" y3="1.68825458" z3="7.79131565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57185483" y3="1.7536569" z3="7.13129071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86429514" y3="0.22310914" z3="8.63617525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43773683" y3="0.09631506" z3="9.57585542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.80578566" y3="0.105044" z3="8.92493696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28318368" y3="-0.95353436" z3="7.78225953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.02870583" y3="-2.12499217" z3="8.20770433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23233196" y3="-0.78786168" z3="7.22491069">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5287,-.8698,1.4622;-5.9815,-.2065,2.2228;-6.2143,-.8925,.5957;-4.5807,-.4032,1.1299;-5.2867,-2.2777,2.0027;-4.9374,-2.925,1.1796;-6.2435,-2.7108,2.3471;-4.2634,-2.3574,3.1374;-3.2827,-1.9885,2.7785;-4.1183,-3.4138,3.4239;-4.6655,-1.5693,4.3943;-5.6695,-1.904,4.7242;-4.7152,-.4883,4.1791;-3.702,-1.8173,5.5216;-1.6368,-1.0951,6.8098;-1.0986,-1.8797,6.2457;-1.8195,-1.5378,7.8054;-.7476,.1458,6.9166;-1.3239,.983,7.3542;-.4695,.4711,5.8972;.5212,-.0654,7.745;1.193,.8007,7.5973;1.0688,-.9472,7.3599;.2699,-.2387,9.2447;-.382,-1.1131,9.4201;-.2902,.6404,9.6175;1.5551,-.4025,10.0518;2.2161,.4748,9.9326;1.3426,-.5204,11.1281;2.1199,-1.2925,9.7217;-3.6805,-3.0101,6.0188;-3.7874,-2.8421,7.1335;-2.9562,-.803,6.1234;-3.0627,.1908,5.6735;-3.7793,2.722,9.0468;-4.3544,2.6314,9.9853;-3.9859,3.7177,8.6191;-2.7065,2.6834,9.3081;-4.1408,1.6099,8.0657;-5.2093,1.6883,7.7913;-3.5719,1.7537,7.1313;-3.8643,.2231,8.6362;-4.4377,.0963,9.5759;-2.8058,.105,8.9249;-4.2832,-.9535,7.7823;-4.0287,-2.125,8.2077;-5.2323,-.7879,7.2249;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264117208118</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">0.002877227968 0.000571245699 0.040396397550 0.008419462074</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123831313 -0.001309121 0.000089673 0.000173423 0.000253179 0.000416084 0.000513333 0.000802418 0.000986662 0.002023915 0.002447660 0.002883373 0.003084738 0.003551696 0.003817394 0.004945555 0.005634795 0.006427667 0.006649709 0.007436761 0.008643021 0.010686599 0.010936339 0.013795660 0.017733047 0.017988637 0.021243260 0.022471280 0.025405917 0.029188769 0.029838115 0.033293662 0.034846319 0.035616476 0.039075942 0.039474959 0.041674545 0.043359530 0.046178326 0.047584101 0.050346467 0.051029794 0.052227201 0.053062868 0.053244133 0.055135237 0.056842888 0.060080100 0.066018314 0.066236766 0.068672396 0.070147953 0.072640403 0.075080331 0.076522972 0.077533280 0.078844824 0.080549957 0.082223184 0.086546556 0.092150641 0.093660910 0.098664521 0.105746555 0.109439497 0.112148346 0.112544026 0.115889149 0.116210597 0.117911974 0.121949298 0.130356333 0.133616266 0.135179827 0.140952594 0.144252656 0.149478987 0.151063977 0.154521685 0.158082759 0.168370970 0.179640649 0.184853208 0.188467393 0.196639325 0.199207297 0.205321828 0.218033961 0.223433944 0.233472119 0.248356244 0.280668004 0.297748242 0.313388877 0.341944207 0.363632574 0.389851492 0.417751590 0.477496569 0.536634916 0.553777365 0.583267515 0.604397666 0.609103135 0.628345145 0.699035541 0.747065452 0.753406039 0.767982137 0.771729227 0.779649646 0.780629906 0.786195326 0.791312131 0.796075718 0.797409368 0.807918966 0.825296941 0.826730993 0.830357377 0.833954757 0.851777672 0.856242134 0.877300809 0.878686977 0.901983255 0.904565237 0.912134705 0.914670764 0.923083689 0.933528107 0.935194925 1.068101555 1.098284765 1.286146213</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="-5.53448844" y3="-0.87496443" z3="1.45567526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98760181" y3="-0.20823541" z3="2.20661323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21255157" y3="-0.89476596" z3="0.58831761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.58703405" y3="-0.41590124" z3="1.12928507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.30533446" y3="-2.28190354" z3="2.00787158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.97781757" y3="-2.94943879" z3="1.18527331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26814173" y3="-2.69642771" z3="2.3741195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2695182" y3="-2.35916936" z3="3.13306022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29144695" y3="-1.99717475" z3="2.76455674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12749" y3="-3.41324133" z3="3.42547673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65830003" y3="-1.56410115" z3="4.3877433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65885152" y3="-1.89385138" z3="4.72013846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70597756" y3="-0.48607825" z3="4.16838901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69284815" y3="-1.81296404" z3="5.51321664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.62950678" y3="-1.09149569" z3="6.80506959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.08930063" y3="-1.87336843" z3="6.23915541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81290141" y3="-1.53789987" z3="7.79887558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74218829" y3="0.15032907" z3="6.91745529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32132857" y3="0.98627968" z3="7.35367934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45983868" y3="0.47740713" z3="5.8997508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.522903" y3="-0.06077639" z3="7.7516459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19583942" y3="0.80487561" z3="7.60657869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07194743" y3="-0.9430718" z3="7.36953238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26449311" y3="-0.23311132" z3="9.25024079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.39095007" y3="-1.1055253" z3="9.42280202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29461272" y3="0.64775227" z3="9.62032161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.54556207" y3="-0.40048772" z3="10.06322664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20947619" y3="0.47483186" z3="9.94682165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32764704" y3="-0.51757808" z3="11.13859977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10933606" y3="-1.29218439" z3="9.73593311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66961512" y3="-3.00687808" z3="6.00761418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.77864626" y3="-2.84160971" z3="7.12283778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94860538" y3="-0.79923512" z3="6.11783089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05571143" y3="0.19577133" z3="5.67059433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77432946" y3="2.71652123" z3="9.05166371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.34829853" y3="2.62288553" z3="9.9905195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98162817" y3="3.71339553" z3="8.62715433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70121244" y3="2.67735383" z3="9.31167563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13655466" y3="1.60721866" z3="8.06755635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2052817" y3="1.68628429" z3="7.79430355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.5684386" y3="1.75371609" z3="7.13306003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.85943642" y3="0.21883219" z3="8.63376793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43330729" y3="0.08859337" z3="9.57273143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.80105198" y3="0.1005693" z3="8.92280529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.27692122" y3="-0.95534751" z3="7.77579636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.02207546" y3="-2.12788724" z3="8.19809444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22554501" y3="-0.78860575" z3="7.21792084">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5345,-.875,1.4557;-5.9876,-.2082,2.2066;-6.2126,-.8948,.5883;-4.587,-.4159,1.1293;-5.3053,-2.2819,2.0079;-4.9778,-2.9494,1.1853;-6.2681,-2.6964,2.3741;-4.2695,-2.3592,3.1331;-3.2914,-1.9972,2.7646;-4.1275,-3.4132,3.4255;-4.6583,-1.5641,4.3877;-5.6589,-1.8939,4.7201;-4.706,-.4861,4.1684;-3.6928,-1.813,5.5132;-1.6295,-1.0915,6.8051;-1.0893,-1.8734,6.2392;-1.8129,-1.5379,7.7989;-.7422,.1503,6.9175;-1.3213,.9863,7.3537;-.4598,.4774,5.8998;.5229,-.0608,7.7516;1.1958,.8049,7.6066;1.0719,-.9431,7.3695;.2645,-.2331,9.2502;-.391,-1.1055,9.4228;-.2946,.6478,9.6203;1.5456,-.4005,10.0632;2.2095,.4748,9.9468;1.3276,-.5176,11.1386;2.1093,-1.2922,9.7359;-3.6696,-3.0069,6.0076;-3.7786,-2.8416,7.1228;-2.9486,-.7992,6.1178;-3.0557,.1958,5.6706;-3.7743,2.7165,9.0517;-4.3483,2.6229,9.9905;-3.9816,3.7134,8.6272;-2.7012,2.6774,9.3117;-4.1366,1.6072,8.0676;-5.2053,1.6863,7.7943;-3.5684,1.7537,7.1331;-3.8594,.2188,8.6338;-4.4333,.0886,9.5727;-2.8011,.1006,8.9228;-4.2769,-.9553,7.7758;-4.0221,-2.1279,8.1981;-5.2255,-.7886,7.2179;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264088341007</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">0.005121603828 0.000942326587 0.023072159209 0.008422920103</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830753 -0.002923745 0.000090065 0.000173442 0.000255073 0.000416019 0.000522183 0.000803166 0.001024132 0.002025290 0.002458416 0.002883435 0.003099358 0.003555163 0.003846826 0.004934214 0.005646731 0.006577701 0.007276535 0.008210108 0.008641859 0.010724192 0.010994259 0.013972441 0.017732451 0.018547514 0.021268290 0.022603559 0.025436507 0.029189953 0.029839053 0.034479913 0.034863185 0.035617323 0.039076433 0.039475630 0.041687840 0.043418060 0.046208151 0.047618060 0.050346639 0.051029273 0.052228173 0.053063947 0.053320340 0.055134654 0.056898630 0.060098929 0.066017772 0.066239674 0.068672195 0.070158748 0.072638694 0.075079352 0.076592138 0.077534687 0.078844703 0.080569320 0.082223137 0.086568130 0.092150925 0.093663362 0.098689799 0.105746265 0.109447206 0.112148645 0.112546301 0.115896820 0.116210655 0.117911934 0.121998481 0.130480378 0.133695558 0.135188558 0.140952513 0.144250163 0.149493550 0.151171630 0.154528322 0.158136316 0.168902641 0.179753384 0.184863181 0.188479092 0.196825271 0.199221968 0.205343527 0.218244503 0.223427224 0.233447853 0.248441603 0.280669151 0.297756599 0.313383704 0.342113934 0.363650258 0.389851904 0.418097365 0.478880728 0.537263951 0.553786644 0.585366930 0.605295915 0.609135469 0.628480473 0.699122792 0.748638495 0.753494803 0.767982450 0.771729622 0.779649717 0.780630205 0.786251237 0.791312102 0.796090944 0.797409335 0.807922137 0.825297630 0.826731215 0.830375459 0.833965335 0.851777667 0.856244267 0.877347462 0.878744481 0.901983243 0.904567295 0.912142057 0.914670718 0.923084089 0.933528270 0.935197401 1.068117268 1.098284619 1.286145216</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="-5.54751798" y3="-0.88254549" z3="1.45301621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98441145" y3="-0.19934317" z3="2.20541766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.23562373" y3="-0.9046826" z3="0.58997337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.59281369" y3="-0.43826941" z3="1.10896263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.32310483" y3="-2.28631566" z3="2.01121096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.99173396" y3="-2.94443284" z3="1.19551098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.27770883" y3="-2.70175556" z3="2.36862541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2846831" y3="-2.36659245" z3="3.13142026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30607821" y3="-2.01444285" z3="2.75236521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14745662" y3="-3.41989184" z3="3.42930343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65545351" y3="-1.55776462" z3="4.38410565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66051311" y3="-1.8725908" z3="4.73014004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69136716" y3="-0.47903" z3="4.15727533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68362696" y3="-1.80845054" z3="5.50475152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.62143742" y3="-1.08742485" z3="6.79908128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.07913204" y3="-1.86627927" z3="6.23102827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80563262" y3="-1.53808575" z3="7.79087623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.73588783" y3="0.15529699" z3="6.91816922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31798401" y3="0.99000875" z3="7.35283431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44847949" y3="0.48444433" z3="5.90243859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5250783" y3="-0.0561176" z3="7.75889865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19956033" y3="0.80882392" z3="7.61661252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07531535" y3="-0.93916253" z3="7.38022553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25898519" y3="-0.22703228" z3="9.2564202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.40014991" y3="-1.09721177" z3="9.42621586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29894294" y3="0.65587572" z3="9.62347936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53543601" y3="-0.39852117" z3="10.07598399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20332283" y3="0.47416039" z3="9.96232991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31152659" y3="-0.51393862" z3="11.15037745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09753218" y3="-1.29264317" z3="9.7523513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.657307" y3="-3.00351006" z3="5.99620639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76850744" y3="-2.84051995" z3="7.11250107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94015437" y3="-0.79515932" z3="6.11116579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04866524" y3="0.20095742" z3="5.66671853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.76851048" y3="2.71070839" z3="9.05653664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.34138169" y3="2.61379451" z3="9.99574753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.9763587" y3="3.70906489" z3="8.63573953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.69508286" y3="2.67068847" z3="9.31523191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13177361" y3="1.60472706" z3="8.06897737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.20070603" y3="1.68487661" z3="7.7968203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.5643567" y3="1.75412444" z3="7.13450641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.85433753" y3="0.21453408" z3="8.63059221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42895487" y3="0.08068264" z3="9.56858611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.79622261" y3="0.09607876" z3="8.92028528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.26993632" y3="-0.95718583" z3="7.76847668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.01410432" y3="-2.13075331" z3="8.18764447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21814162" y3="-0.78985682" z3="7.21021423">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5475,-.8825,1.453;-5.9844,-.1993,2.2054;-6.2356,-.9047,.59;-4.5928,-.4383,1.109;-5.3231,-2.2863,2.0112;-4.9917,-2.9444,1.1955;-6.2777,-2.7018,2.3686;-4.2847,-2.3666,3.1314;-3.3061,-2.0144,2.7524;-4.1475,-3.4199,3.4293;-4.6555,-1.5578,4.3841;-5.6605,-1.8726,4.7301;-4.6914,-.479,4.1573;-3.6836,-1.8085,5.5048;-1.6214,-1.0874,6.7991;-1.0791,-1.8663,6.231;-1.8056,-1.5381,7.7909;-.7359,.1553,6.9182;-1.318,.99,7.3528;-.4485,.4844,5.9024;.5251,-.0561,7.7589;1.1996,.8088,7.6166;1.0753,-.9392,7.3802;.259,-.227,9.2564;-.4001,-1.0972,9.4262;-.2989,.6559,9.6235;1.5354,-.3985,10.076;2.2033,.4742,9.9623;1.3115,-.5139,11.1504;2.0975,-1.2926,9.7524;-3.6573,-3.0035,5.9962;-3.7685,-2.8405,7.1125;-2.9402,-.7952,6.1112;-3.0487,.201,5.6667;-3.7685,2.7107,9.0565;-4.3414,2.6138,9.9957;-3.9764,3.7091,8.6357;-2.6951,2.6707,9.3152;-4.1318,1.6047,8.069;-5.2007,1.6849,7.7968;-3.5644,1.7541,7.1345;-3.8543,.2145,8.6306;-4.429,.0807,9.5686;-2.7962,.0961,8.9203;-4.2699,-.9572,7.7685;-4.0141,-2.1308,8.1876;-5.2181,-.7899,7.2102;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264070363291</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">0.005521208053 0.001144823743 0.032921690619 0.008420734601</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830313 -0.003366543 0.000091419 0.000173552 0.000255170 0.000415993 0.000522131 0.000803308 0.001032148 0.002026471 0.002461711 0.002883512 0.003106718 0.003555370 0.003856173 0.004991874 0.005713652 0.006584228 0.007274828 0.008360029 0.008644818 0.010725941 0.011020785 0.014200340 0.017733274 0.019297657 0.021310297 0.022771977 0.025460506 0.029190571 0.029838778 0.034829017 0.035614697 0.037229121 0.039077975 0.039475757 0.041707932 0.043489508 0.046299866 0.047724534 0.050348622 0.051028577 0.052229238 0.053064821 0.053621929 0.055135440 0.056912989 0.060097048 0.066017137 0.066239152 0.068676657 0.070157551 0.072637960 0.075078407 0.076678560 0.077536074 0.078844062 0.080591477 0.082223752 0.086628210 0.092152229 0.093671175 0.098933957 0.105747861 0.109463849 0.112154593 0.112578345 0.115910869 0.116210830 0.117911903 0.122059618 0.130625557 0.133826451 0.135191385 0.140955489 0.144258683 0.149529812 0.151375500 0.154538272 0.158192157 0.169476313 0.179862948 0.184878525 0.188498188 0.197023697 0.199237108 0.205389707 0.218353764 0.223435471 0.233489458 0.248755595 0.280673529 0.297769729 0.313399437 0.342601014 0.363649165 0.389851877 0.418282648 0.480595621 0.538171532 0.553798409 0.588477674 0.607142473 0.609288693 0.628787744 0.699240286 0.750666667 0.753807020 0.767982456 0.771730104 0.779650362 0.780630873 0.786715888 0.791312391 0.797283526 0.797529279 0.807934652 0.825308166 0.826731248 0.830481862 0.834299050 0.851777701 0.856245260 0.877439236 0.878855205 0.901983870 0.904585781 0.912143543 0.914672929 0.923083990 0.933529447 0.935197749 1.068121102 1.098284784 1.286147322</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="-5.55199115" y3="-0.88653837" z3="1.4469507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.9767631" y3="-0.2031075" z3="2.20162153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.25551348" y3="-0.91132371" z3="0.59465668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.60405712" y3="-0.44620351" z3="1.0907511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33279554" y3="-2.28774803" z3="2.01366071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02465565" y3="-2.97092139" z3="1.19505118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.29802297" y3="-2.68413424" z3="2.39623462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28807549" y3="-2.3685665" z3="3.12894079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30747875" y3="-2.02972396" z3="2.74512865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.16277732" y3="-3.42263572" z3="3.43392284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64836417" y3="-1.55032196" z3="4.37732219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65213185" y3="-1.85647553" z3="4.72668677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.67907998" y3="-0.47350378" z3="4.14622857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.67573992" y3="-1.80354947" z3="5.49622327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.61442725" y3="-1.0839222" z3="6.79305231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.07020372" y3="-1.85924361" z3="6.2219321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79877956" y3="-1.53949503" z3="7.78259457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.73083067" y3="0.1596649" z3="6.91891834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31571386" y3="0.99301755" z3="7.35236409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43889767" y3="0.49115189" z3="5.90532171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5261907" y3="-0.05215325" z3="7.76546012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2020713" y3="0.81206262" z3="7.62560704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07732619" y3="-0.93599239" z3="7.38999998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25322065" y3="-0.22152228" z3="9.26189621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.40915372" y3="-1.08968786" z3="9.42923347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30371981" y3="0.66320118" z3="9.6260986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52532265" y3="-0.39638819" z3="10.08727558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19677165" y3="0.47379594" z3="9.97577497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29615026" y3="-0.5096684" z3="11.16070917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08568596" y3="-1.29291918" z3="9.76728455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6483106" y3="-2.99989102" z3="5.98450779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76032291" y3="-2.8403662" z3="7.10127297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93312126" y3="-0.79112853" z3="6.10520821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04269735" y3="0.20604166" z3="5.66347234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.76396218" y3="2.70478242" z3="9.06106551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.33611472" y3="2.60459286" z3="10.000357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.97224066" y3="3.70448016" z3="8.64377476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.6903565" y3="2.66403933" z3="9.31885368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12769495" y3="1.60192907" z3="8.07024714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1967448" y3="1.68278873" z3="7.79883204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56070924" y3="1.75414119" z3="7.13596902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84977423" y3="0.21027174" z3="8.62780085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42496512" y3="0.07330639" z3="9.56496342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.79179658" y3="0.09166707" z3="8.91786533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.26375398" y3="-0.95926541" z3="7.76226924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.00677247" y3="-2.13364218" z3="8.17828212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2117131" y3="-0.79155808" z3="7.20370797">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.552,-.8865,1.447;-5.9768,-.2031,2.2016;-6.2555,-.9113,.5947;-4.6041,-.4462,1.0908;-5.3328,-2.2877,2.0137;-5.0247,-2.9709,1.1951;-6.298,-2.6841,2.3962;-4.2881,-2.3686,3.1289;-3.3075,-2.0297,2.7451;-4.1628,-3.4226,3.4339;-4.6484,-1.5503,4.3773;-5.6521,-1.8565,4.7267;-4.6791,-.4735,4.1462;-3.6757,-1.8035,5.4962;-1.6144,-1.0839,6.7931;-1.0702,-1.8592,6.2219;-1.7988,-1.5395,7.7826;-.7308,.1597,6.9189;-1.3157,.993,7.3524;-.4389,.4912,5.9053;.5262,-.0522,7.7655;1.2021,.8121,7.6256;1.0773,-.936,7.39;.2532,-.2215,9.2619;-.4092,-1.0897,9.4292;-.3037,.6632,9.6261;1.5253,-.3964,10.0873;2.1968,.4738,9.9758;1.2962,-.5097,11.1607;2.0857,-1.2929,9.7673;-3.6483,-2.9999,5.9845;-3.7603,-2.8404,7.1013;-2.9331,-.7911,6.1052;-3.0427,.206,5.6635;-3.764,2.7048,9.0611;-4.3361,2.6046,10.0004;-3.9722,3.7045,8.6438;-2.6904,2.664,9.3189;-4.1277,1.6019,8.0702;-5.1967,1.6828,7.7988;-3.5607,1.7541,7.136;-3.8498,.2103,8.6278;-4.425,.0733,9.565;-2.7918,.0917,8.9179;-4.2638,-.9593,7.7623;-4.0068,-2.1336,8.1783;-5.2117,-.7916,7.2037;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264078290090</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">0.007727380154 0.001062167851 0.024754176365 0.008420427869</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830885 -0.002587614 0.000093143 0.000173461 0.000255110 0.000416291 0.000522102 0.000803426 0.001037169 0.002026818 0.002463452 0.002883436 0.003110228 0.003557643 0.003875625 0.005019246 0.005828283 0.006610556 0.007288306 0.008375837 0.008643769 0.010725510 0.011019956 0.014244530 0.017737950 0.019600015 0.021333865 0.022843133 0.025461918 0.029190842 0.029840810 0.034828622 0.035615412 0.039069013 0.039427988 0.039494714 0.041730917 0.043576438 0.046413578 0.047847676 0.050352297 0.051027908 0.052229886 0.053064614 0.054036798 0.055138154 0.056928497 0.060106160 0.066016775 0.066241594 0.068695400 0.070154361 0.072641540 0.075082258 0.076744590 0.077537175 0.078843491 0.080602075 0.082224199 0.086682086 0.092156885 0.093679157 0.099557772 0.105755272 0.109489536 0.112164358 0.112669927 0.115931335 0.116210932 0.117911887 0.122116620 0.130704511 0.133901296 0.135191998 0.140957582 0.144274914 0.149557555 0.151519123 0.154541784 0.158202780 0.169571672 0.179866757 0.184881366 0.188503718 0.197075486 0.199235810 0.205419369 0.218336869 0.223569571 0.233714559 0.249176756 0.280726182 0.297779817 0.313480729 0.343100392 0.363695805 0.389851932 0.418280398 0.481229170 0.538544462 0.553803915 0.589850980 0.608151641 0.609641025 0.629016883 0.699274741 0.751608784 0.754242495 0.767983305 0.771730944 0.779651978 0.780631682 0.787280811 0.791313987 0.797393325 0.802320032 0.807976658 0.825327795 0.826731352 0.830663513 0.835330746 0.851778056 0.856245231 0.877460975 0.878880416 0.901985131 0.904669740 0.912184126 0.914672694 0.923084862 0.933535281 0.935200468 1.068121667 1.098286107 1.286146975</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="-5.56646053" y3="-0.89438508" z3="1.4451677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98229268" y3="-0.19604875" z3="2.19355526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.26441978" y3="-0.91565006" z3="0.59411304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.61312082" y3="-0.46784199" z3="1.08224294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.35542667" y3="-2.29464939" z3="2.01956172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.04940982" y3="-2.97210638" z3="1.20676005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.31295048" y3="-2.68816948" z3="2.40068572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29972671" y3="-2.37469194" z3="3.12585365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32021213" y3="-2.0449332" z3="2.72828743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17604877" y3="-3.42500898" z3="3.43665371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64094756" y3="-1.54344293" z3="4.37174128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64731239" y3="-1.83600079" z3="4.72960233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.66119605" y3="-0.46721588" z3="4.13233222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66556562" y3="-1.798436" z3="5.48773286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.60610572" y3="-1.08030874" z3="6.78750447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.06003131" y3="-1.85209358" z3="6.21346543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79062211" y3="-1.54067512" z3="7.77470334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.72484194" y3="0.16408284" z3="6.91961785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31275416" y3="0.99612883" z3="7.3514262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42832145" y3="0.49747808" z3="5.90809817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52775782" y3="-0.048064" z3="7.77250878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20538435" y3="0.8152262" z3="7.63543318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07977386" y3="-0.93296391" z3="7.40081837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.24634747" y3="-0.21557886" z3="9.26768959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.41968858" y3="-1.08158211" z3="9.43212684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30993061" y3="0.67109006" z3="9.62820673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5135494" y3="-0.39366888" z3="10.09992474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.18859362" y3="0.47396915" z3="9.9904065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27842316" y3="-0.50441217" z3="11.17237795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07231012" y3="-1.29268612" z3="9.78411723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63690626" y3="-2.99609053" z3="5.97265686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.75103609" y3="-2.8395725" z3="7.09013997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92457351" y3="-0.78685356" z3="6.09978151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03487101" y3="0.21152905" z3="5.66093687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75812836" y3="2.69887311" z3="9.06580131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32969606" y3="2.59556701" z3="10.00509289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.96692316" y3="3.69977575" z3="8.65173797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.6843598" y3="2.65757546" z3="9.32279267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12211198" y3="1.59896772" z3="8.0718851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.191334" y3="1.68027451" z3="7.80130557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.55573679" y3="1.75411833" z3="7.13771226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84341499" y3="0.20576346" z3="8.62519828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.41890172" y3="0.06543627" z3="9.56169469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.78546943" y3="0.08691459" z3="8.91528601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.25614552" y3="-0.96121826" z3="7.75557484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.99886383" y3="-2.13678035" z3="8.16823695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20376542" y3="-0.79230362" z3="7.19680278">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5665,-.8944,1.4452;-5.9823,-.196,2.1936;-6.2644,-.9157,.5941;-4.6131,-.4678,1.0822;-5.3554,-2.2946,2.0196;-5.0494,-2.9721,1.2068;-6.313,-2.6882,2.4007;-4.2997,-2.3747,3.1259;-3.3202,-2.0449,2.7283;-4.176,-3.425,3.4367;-4.6409,-1.5434,4.3717;-5.6473,-1.836,4.7296;-4.6612,-.4672,4.1323;-3.6656,-1.7984,5.4877;-1.6061,-1.0803,6.7875;-1.06,-1.8521,6.2135;-1.7906,-1.5407,7.7747;-.7248,.1641,6.9196;-1.3128,.9961,7.3514;-.4283,.4975,5.9081;.5278,-.0481,7.7725;1.2054,.8152,7.6354;1.0798,-.933,7.4008;.2463,-.2156,9.2677;-.4197,-1.0816,9.4321;-.3099,.6711,9.6282;1.5135,-.3937,10.0999;2.1886,.474,9.9904;1.2784,-.5044,11.1724;2.0723,-1.2927,9.7841;-3.6369,-2.9961,5.9727;-3.751,-2.8396,7.0901;-2.9246,-.7869,6.0998;-3.0349,.2115,5.6609;-3.7581,2.6989,9.0658;-4.3297,2.5956,10.0051;-3.9669,3.6998,8.6517;-2.6844,2.6576,9.3228;-4.1221,1.599,8.0719;-5.1913,1.6803,7.8013;-3.5557,1.7541,7.1377;-3.8434,.2058,8.6252;-4.4189,.0654,9.5617;-2.7855,.0869,8.9153;-4.2561,-.9612,7.7556;-3.9989,-2.1368,8.1682;-5.2038,-.7923,7.1968;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264088815355</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">0.005872272992 0.000817646198 0.029189510143 0.008425609891</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830947 -0.001597530 0.000093543 0.000173449 0.000256027 0.000416364 0.000523478 0.000803599 0.001035437 0.002027194 0.002464412 0.002883411 0.003112943 0.003559483 0.003899631 0.005035856 0.005924402 0.006649328 0.007309591 0.008451183 0.008654918 0.010724822 0.011021112 0.014241169 0.017742077 0.019679435 0.021341469 0.022858102 0.025462267 0.029190964 0.029844655 0.034830324 0.035624084 0.039076053 0.039474564 0.040401690 0.041745248 0.043669637 0.046500079 0.047913420 0.050357362 0.051027177 0.052229517 0.053064477 0.054252577 0.055142936 0.056978095 0.060120716 0.066016377 0.066243792 0.068718525 0.070150813 0.072648860 0.075092211 0.076794206 0.077537913 0.078842793 0.080602044 0.082224596 0.086705557 0.092160444 0.093682138 0.100414601 0.105767820 0.109523296 0.112171095 0.112746136 0.115954346 0.116211110 0.117911864 0.122166422 0.130749685 0.133934909 0.135193092 0.140957638 0.144277936 0.149563788 0.151558814 0.154542544 0.158203421 0.169568854 0.179934422 0.184880936 0.188505530 0.197083751 0.199239215 0.205441336 0.218333800 0.223640585 0.233814994 0.249311537 0.280735233 0.297782472 0.313494638 0.343334606 0.363728955 0.389851909 0.418333583 0.481298353 0.538637350 0.553805855 0.590408946 0.608466439 0.610020733 0.629117311 0.699278000 0.751979255 0.754611228 0.767985074 0.771731557 0.779652609 0.780632394 0.787545268 0.791315367 0.797394712 0.806656125 0.808211811 0.825343218 0.826731633 0.830748853 0.836465766 0.851781540 0.856245203 0.877476854 0.878920759 0.901986802 0.904788899 0.912243584 0.914672716 0.923084741 0.933541443 0.935200883 1.068124911 1.098286730 1.286146913</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.57342471" y3="-0.89911919" z3="1.44101336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97280492" y3="-0.19696826" z3="2.19374283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.29360929" y3="-0.92326215" z3="0.60164306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.62295627" y3="-0.48105242" z3="1.06109953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.36635325" y3="-2.29619799" z3="2.02219263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07761186" y3="-2.99041432" z3="1.20946825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.32861679" y3="-2.67595495" z3="2.42059576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.30635035" y3="-2.37690345" z3="3.12221249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32852226" y3="-2.05583665" z3="2.7192856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18950971" y3="-3.42710973" z3="3.44125599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63519268" y3="-1.53645118" z3="4.36412826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64222083" y3="-1.81769245" z3="4.72933367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.64812367" y3="-0.4619433" z3="4.12078736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6569984" y3="-1.79414043" z3="5.478078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.5986717" y3="-1.07760409" z3="6.78164772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.05060424" y3="-1.84658304" z3="6.20588596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78413957" y3="-1.54178341" z3="7.76684768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71897889" y3="0.16738454" z3="6.92001429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30978409" y3="0.99849448" z3="7.34959127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41712174" y3="0.50232813" z3="5.91047718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52914544" y3="-0.04479082" z3="7.77968169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20817739" y3="0.81783481" z3="7.64536644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.08246705" y3="-0.93047371" z3="7.41175882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23978355" y3="-0.21042293" z3="9.2735092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4284198" y3="-1.07516087" z3="9.43532655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31677504" y3="0.67756408" z3="9.6303431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50218796" y3="-0.38998726" z3="10.11262226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17976116" y3="0.4760247" z3="10.00555275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26110221" y3="-0.49869118" z3="11.18400394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06061651" y3="-1.29066926" z3="9.80099534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.62684919" y3="-2.99288236" z3="5.96022617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74215413" y3="-2.83904666" z3="7.07839145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91670722" y3="-0.78357853" z3="6.09298687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02749324" y3="0.21596969" z3="5.65694964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.7529196" y3="2.69308261" z3="9.07010461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32408666" y3="2.5869274" z3="10.00932791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.96222192" y3="3.69512212" z3="8.65902061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.67902752" y3="2.6514111" z3="9.32657682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11698659" y3="1.59595635" z3="8.07308008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18634069" y3="1.67776005" z3="7.80317549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.55105527" y3="1.75396483" z3="7.1391222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83766528" y3="0.20115032" z3="8.62205531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.41343297" y3="0.05739811" z3="9.55787391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.77985946" y3="0.08213509" z3="8.91234775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.24923375" y3="-0.96324921" z3="7.74850492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.99142956" y3="-2.1399779" z3="8.15761924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19647214" y3="-0.79322346" z3="7.18952786">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5734,-.8991,1.441;-5.9728,-.197,2.1937;-6.2936,-.9233,.6016;-4.623,-.4811,1.0611;-5.3664,-2.2962,2.0222;-5.0776,-2.9904,1.2095;-6.3286,-2.676,2.4206;-4.3064,-2.3769,3.1222;-3.3285,-2.0558,2.7193;-4.1895,-3.4271,3.4413;-4.6352,-1.5365,4.3641;-5.6422,-1.8177,4.7293;-4.6481,-.4619,4.1208;-3.657,-1.7941,5.4781;-1.5987,-1.0776,6.7816;-1.0506,-1.8466,6.2059;-1.7841,-1.5418,7.7668;-.719,.1674,6.92;-1.3098,.9985,7.3496;-.4171,.5023,5.9105;.5291,-.0448,7.7797;1.2082,.8178,7.6454;1.0825,-.9305,7.4118;.2398,-.2104,9.2735;-.4284,-1.0752,9.4353;-.3168,.6776,9.6303;1.5022,-.39,10.1126;2.1798,.476,10.0056;1.2611,-.4987,11.184;2.0606,-1.2907,9.801;-3.6268,-2.9929,5.9602;-3.7422,-2.839,7.0784;-2.9167,-.7836,6.093;-3.0275,.216,5.6569;-3.7529,2.6931,9.0701;-4.3241,2.5869,10.0093;-3.9622,3.6951,8.659;-2.679,2.6514,9.3266;-4.117,1.596,8.0731;-5.1863,1.6778,7.8032;-3.5511,1.754,7.1391;-3.8377,.2012,8.6221;-4.4134,.0574,9.5579;-2.7799,.0821,8.9123;-4.2492,-.9632,7.7485;-3.9914,-2.14,8.1576;-5.1965,-.7932,7.1895;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264084901914</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">0.005249936919 0.000667080809 0.027876421781 0.008420908328</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830485 -0.001055877 0.000094063 0.000173229 0.000256966 0.000415857 0.000522654 0.000803770 0.001036729 0.002030157 0.002464999 0.002883402 0.003116397 0.003562893 0.003930748 0.005048765 0.006009015 0.006706336 0.007328091 0.008505988 0.008705510 0.010725340 0.011023130 0.014269270 0.017745198 0.019672325 0.021340755 0.022855981 0.025469238 0.029190939 0.029850660 0.034844712 0.035658946 0.039077632 0.039474793 0.040702168 0.041745394 0.043728010 0.046561904 0.047948425 0.050362243 0.051026576 0.052229353 0.053064284 0.054408161 0.055145711 0.057021311 0.060124515 0.066016142 0.066243689 0.068729747 0.070147124 0.072651024 0.075093320 0.076819563 0.077538443 0.078842251 0.080602093 0.082224634 0.086716817 0.092161193 0.093682598 0.101160664 0.105786246 0.109576414 0.112173034 0.112784951 0.115974852 0.116211074 0.117911818 0.122203644 0.130772261 0.133944414 0.135193624 0.140957496 0.144276987 0.149564836 0.151566680 0.154542652 0.158204500 0.169568015 0.180137345 0.184880913 0.188506857 0.197085273 0.199249032 0.205461386 0.218388063 0.223759361 0.233918139 0.249395766 0.280743736 0.297784471 0.313520792 0.343445031 0.363764984 0.389853099 0.418489591 0.481328806 0.538635892 0.553805868 0.590502873 0.608541481 0.610215440 0.629228532 0.699300171 0.752010864 0.754640911 0.767985315 0.771731545 0.779653617 0.780632900 0.787670539 0.791316170 0.797394940 0.807755832 0.810258134 0.825355245 0.826732737 0.830759766 0.837437774 0.851787136 0.856245471 0.877527667 0.879013208 0.901987481 0.904852547 0.912265805 0.914673751 0.923084612 0.933543215 0.935201501 1.068125435 1.098287444 1.286145493</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.58913154" y3="-0.90532112" z3="1.43916288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98230761" y3="-0.19411302" z3="2.18586831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.30260354" y3="-0.9283704" z3="0.60100585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.638684" y3="-0.49517983" z3="1.05505837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.38652508" y3="-2.30020541" z3="2.02832948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10548828" y3="-2.99514954" z3="1.21878883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.3447641" y3="-2.67370044" z3="2.43266439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3153656" y3="-2.38158274" z3="3.11928434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3347916" y3="-2.075782" z3="2.70097977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20640506" y3="-3.43055189" z3="3.44355795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62596385" y3="-1.52765884" z3="4.35775333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.63341116" y3="-1.79710075" z3="4.72771752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.6292416" y3="-0.45430584" z3="4.10631924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64689666" y3="-1.78879915" z3="5.46939927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.59047271" y3="-1.07526125" z3="6.77726463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.04091252" y3="-1.84157635" z3="6.19931016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77722978" y3="-1.54351909" z3="7.76036133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71212867" y3="0.17008365" z3="6.92159204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30553012" y3="1.00048548" z3="7.34887297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40541534" y3="0.50618426" z3="5.91400421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53153709" y3="-0.04215227" z3="7.78757625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21159265" y3="0.82006294" z3="7.65606992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.08623434" y3="-0.9283884" z3="7.42316506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23450792" y3="-0.20641263" z3="9.28004575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.43422106" y3="-1.07121278" z3="9.43914915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32414042" y3="0.68175313" z3="9.63316851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.49235954" y3="-0.38451348" z3="10.12607488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17004506" y3="0.48168167" z3="10.02184796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24549408" y3="-0.49202483" z3="11.19621575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05281714" y3="-1.28528409" z3="9.81839769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61703082" y3="-2.98903623" z3="5.94779598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.73437176" y3="-2.83869792" z3="7.06658723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90761765" y3="-0.77978078" z3="6.08777468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01829357" y3="0.22080731" z3="5.65418387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74756937" y3="2.68698559" z3="9.07381634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.31810667" y3="2.57790575" z3="10.01310809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.95687599" y3="3.6904344" z3="8.66611824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.67349323" y3="2.64407808" z3="9.32947306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11255711" y3="1.59307828" z3="8.0735655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18202835" y3="1.67593606" z3="7.80442751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.54705471" y3="1.75364677" z3="7.13978811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83318566" y3="0.19676032" z3="8.61845279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40984886" y3="0.04971695" z3="9.55318089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.77566309" y3="0.07752857" z3="8.90944384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.24268042" y3="-0.96514358" z3="7.74084744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.98493467" y3="-2.14281707" z3="8.14709183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18912956" y3="-0.79415021" z3="7.18069062">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5891,-.9053,1.4392;-5.9823,-.1941,2.1859;-6.3026,-.9284,.601;-4.6387,-.4952,1.0551;-5.3865,-2.3002,2.0283;-5.1055,-2.9951,1.2188;-6.3448,-2.6737,2.4327;-4.3154,-2.3816,3.1193;-3.3348,-2.0758,2.701;-4.2064,-3.4306,3.4436;-4.626,-1.5277,4.3578;-5.6334,-1.7971,4.7277;-4.6292,-.4543,4.1063;-3.6469,-1.7888,5.4694;-1.5905,-1.0753,6.7773;-1.0409,-1.8416,6.1993;-1.7772,-1.5435,7.7604;-.7121,.1701,6.9216;-1.3055,1.0005,7.3489;-.4054,.5062,5.914;.5315,-.0422,7.7876;1.2116,.8201,7.6561;1.0862,-.9284,7.4232;.2345,-.2064,9.28;-.4342,-1.0712,9.4391;-.3241,.6818,9.6332;1.4924,-.3845,10.1261;2.17,.4817,10.0218;1.2455,-.492,11.1962;2.0528,-1.2853,9.8184;-3.617,-2.989,5.9478;-3.7344,-2.8387,7.0666;-2.9076,-.7798,6.0878;-3.0183,.2208,5.6542;-3.7476,2.687,9.0738;-4.3181,2.5779,10.0131;-3.9569,3.6904,8.6661;-2.6735,2.6441,9.3295;-4.1126,1.5931,8.0736;-5.182,1.6759,7.8044;-3.5471,1.7536,7.1398;-3.8332,.1968,8.6185;-4.4098,.0497,9.5532;-2.7757,.0775,8.9094;-4.2427,-.9651,7.7408;-3.9849,-2.1428,8.1471;-5.1891,-.7942,7.1807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264071682992</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">0.003921729298 0.000595029510 0.032522846543 0.008417222088</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829859 -0.001238613 0.000094393 0.000173382 0.000255130 0.000414484 0.000520035 0.000803888 0.001038379 0.002042772 0.002470071 0.002883585 0.003130165 0.003574047 0.004050432 0.005055951 0.006125762 0.006812782 0.007343982 0.008505926 0.008768766 0.010731445 0.011022294 0.014329316 0.017757284 0.019680377 0.021341725 0.022868984 0.025520617 0.029190938 0.029866425 0.034914327 0.035894729 0.039081900 0.039474983 0.040751544 0.041755050 0.043755619 0.046618869 0.047978819 0.050368013 0.051026256 0.052229551 0.053064288 0.054507072 0.055146813 0.057037461 0.060122668 0.066015735 0.066245309 0.068729253 0.070158548 0.072650637 0.075092494 0.076850506 0.077538577 0.078841307 0.080606809 0.082224515 0.086716220 0.092162168 0.093682412 0.101705224 0.105806750 0.109629492 0.112174518 0.112788837 0.115990704 0.116211068 0.117911785 0.122235924 0.130790224 0.133955988 0.135194141 0.140957584 0.144276346 0.149564161 0.151569594 0.154543095 0.158206575 0.169567865 0.180748210 0.184881536 0.188510760 0.197090684 0.199269530 0.205502575 0.218405834 0.223832156 0.233943272 0.249410546 0.280743075 0.297784460 0.313519140 0.343488366 0.363784944 0.389855169 0.418853567 0.481707097 0.538679318 0.553806492 0.590505746 0.608582153 0.610381291 0.629447864 0.699367300 0.752013229 0.754647622 0.767986635 0.771732433 0.779655085 0.780633061 0.787865654 0.791316170 0.797395460 0.807827102 0.811838031 0.825356947 0.826735918 0.830794548 0.837792621 0.851791155 0.856246335 0.877590216 0.879146605 0.901987423 0.904866874 0.912278779 0.914673406 0.923086212 0.933590589 0.935201558 1.068131250 1.098290533 1.286145901</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.59724502" y3="-0.90925462" z3="1.4344733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97149063" y3="-0.18577993" z3="2.18319244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.33055219" y3="-0.93417786" z3="0.607479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.64441205" y3="-0.51399578" z3="1.03001856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.40296587" y3="-2.30205291" z3="2.03282251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.13801113" y3="-3.01050613" z3="1.22522002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.36295948" y3="-2.66255787" z3="2.45232584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32359083" y3="-2.38253834" z3="3.11482742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35232272" y3="-2.07501753" z3="2.69382403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21021987" y3="-3.42777487" z3="3.44371989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61987218" y3="-1.52352456" z3="4.35149195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.63045322" y3="-1.77821539" z3="4.73260011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.61372956" y3="-0.4510574" z3="4.09619822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63681953" y3="-1.78673781" z3="5.46047575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.58285742" y3="-1.07416981" z3="6.77420675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.03117307" y3="-1.83893638" z3="6.19638187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77173002" y3="-1.54440064" z3="7.75579026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.70576453" y3="0.17150876" z3="6.923614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30159747" y3="1.00130094" z3="7.34874735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39450767" y3="0.50861697" z3="5.91778004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53404562" y3="-0.04015919" z3="7.79535378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21446575" y3="0.82219909" z3="7.66657312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.09071205" y3="-0.92639928" z3="7.43392912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23035867" y3="-0.20355062" z3="9.28657804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.43748655" y3="-1.06946075" z3="9.44341232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33160763" y3="0.68392676" z3="9.63614609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48447175" y3="-0.37811654" z3="10.1389038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16042119" y3="0.48980099" z3="10.03770422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2325046" y3="-0.48572057" z3="11.20782332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04880777" y3="-1.27757051" z3="9.8345392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60591323" y3="-2.98770753" z3="5.93676165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72657878" y3="-2.83900326" z3="7.05618217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89867423" y3="-0.77848679" z3="6.08180827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00921752" y3="0.22331897" z3="5.65082902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.74356326" y3="2.68090366" z3="9.07553612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.31404429" y3="2.56950801" z3="10.01454441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.95256681" y3="3.68544585" z3="8.67053088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.66950477" y3="2.63703957" z3="9.33096355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10893272" y3="1.58974089" z3="8.07248708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17835218" y3="1.67365349" z3="7.80357782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.54335733" y3="1.7525115" z3="7.13913826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82997785" y3="0.19197153" z3="8.6138866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40819248" y3="0.0420991" z3="9.54720286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.7729246" y3="0.0724346" z3="8.90641922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.2374001" y3="-0.96773791" z3="7.73241808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.98015466" y3="-2.14638994" z3="8.13639623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18254796" y3="-0.79564269" z3="7.17051725">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5972,-.9093,1.4345;-5.9715,-.1858,2.1832;-6.3306,-.9342,.6075;-4.6444,-.514,1.03;-5.403,-2.3021,2.0328;-5.138,-3.0105,1.2252;-6.363,-2.6626,2.4523;-4.3236,-2.3825,3.1148;-3.3523,-2.075,2.6938;-4.2102,-3.4278,3.4437;-4.6199,-1.5235,4.3515;-5.6305,-1.7782,4.7326;-4.6137,-.4511,4.0962;-3.6368,-1.7867,5.4605;-1.5829,-1.0742,6.7742;-1.0312,-1.8389,6.1964;-1.7717,-1.5444,7.7558;-.7058,.1715,6.9236;-1.3016,1.0013,7.3487;-.3945,.5086,5.9178;.534,-.0402,7.7954;1.2145,.8222,7.6666;1.0907,-.9264,7.4339;.2304,-.2036,9.2866;-.4375,-1.0695,9.4434;-.3316,.6839,9.6361;1.4845,-.3781,10.1389;2.1604,.4898,10.0377;1.2325,-.4857,11.2078;2.0488,-1.2776,9.8345;-3.6059,-2.9877,5.9368;-3.7266,-2.839,7.0562;-2.8987,-.7785,6.0818;-3.0092,.2233,5.6508;-3.7436,2.6809,9.0755;-4.314,2.5695,10.0145;-3.9526,3.6854,8.6705;-2.6695,2.637,9.331;-4.1089,1.5897,8.0725;-5.1784,1.6737,7.8036;-3.5434,1.7525,7.1391;-3.83,.192,8.6139;-4.4082,.0421,9.5472;-2.7729,.0724,8.9064;-4.2374,-.9677,7.7324;-3.9802,-2.1464,8.1364;-5.1825,-.7956,7.1705;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264035504961</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">0.003884394696 0.000883606753 0.024298335918 0.008421640058</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829073 -0.002604993 0.000094510 0.000173918 0.000251224 0.000413629 0.000527493 0.000805506 0.001083602 0.002061865 0.002480995 0.002883514 0.003151588 0.003581761 0.004261646 0.005073488 0.006290001 0.007050100 0.007400527 0.008520695 0.008788674 0.010746434 0.011040854 0.014384988 0.017802419 0.019722437 0.021351268 0.022923761 0.025698580 0.029191096 0.029921198 0.035013324 0.037071325 0.039107845 0.039474874 0.040772589 0.041869162 0.043764268 0.046705381 0.048062556 0.050378329 0.051025783 0.052229617 0.053064545 0.054680439 0.055157159 0.057049287 0.060135276 0.066015523 0.066252398 0.068737305 0.070171057 0.072649455 0.075116674 0.076905756 0.077539683 0.078840568 0.080626700 0.082226820 0.086717462 0.092162915 0.093684616 0.101907211 0.105823120 0.109656958 0.112175036 0.112789145 0.116001316 0.116211298 0.117911817 0.122252371 0.130791801 0.133975559 0.135203744 0.140957359 0.144277461 0.149567265 0.151615737 0.154547603 0.158225574 0.169636814 0.181803361 0.184881289 0.188521686 0.197124342 0.199310799 0.205597263 0.218511003 0.224048937 0.234119108 0.249445832 0.280741379 0.297784451 0.313536932 0.343532986 0.363839906 0.389858312 0.419594159 0.482942140 0.538946610 0.553809008 0.590537333 0.608623456 0.610615434 0.630238264 0.699726069 0.752222666 0.755076620 0.767986614 0.771733583 0.779656563 0.780633053 0.788168007 0.791316112 0.797395541 0.807857841 0.812858233 0.825357686 0.826745497 0.831153976 0.837865100 0.851793552 0.856246975 0.877588347 0.879140242 0.901987466 0.904867811 0.912287015 0.914673249 0.923086122 0.933588361 0.935201699 1.068132319 1.098291876 1.286145135</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.61378556" y3="-0.91437123" z3="1.43378371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98314923" y3="-0.19394248" z3="2.18010291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.34942029" y3="-0.93914394" z3="0.61182749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.66871039" y3="-0.51954458" z3="1.02721575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.41712519" y3="-2.30253471" z3="2.03785147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15882078" y3="-3.01293036" z3="1.23407609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.37339997" y3="-2.65762202" z3="2.46277818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33116494" y3="-2.38257548" z3="3.11293923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35112932" y3="-2.09697311" z3="2.67062585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23279926" y3="-3.43075063" z3="3.4510487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61162005" y3="-1.51095742" z3="4.34588152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.61670699" y3="-1.76239381" z3="4.7267952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.60303459" y3="-0.44142081" z3="4.08722685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.62733788" y3="-1.78048229" z3="5.45182669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.57485407" y3="-1.07308634" z3="6.77074629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.02199732" y3="-1.83628847" z3="6.19188528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76595026" y3="-1.54636205" z3="7.75063258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6985458" y3="0.1726207" z3="6.9255399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29692647" y3="1.00197507" z3="7.3479757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38215346" y3="0.51038553" z3="5.9214276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53681872" y3="-0.03870569" z3="7.80392142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21785088" y3="0.82362421" z3="7.67810126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.09553484" y3="-0.92510234" z3="7.44601841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.22533229" y3="-0.20104192" z3="9.29382927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44149108" y3="-1.06825328" z3="9.44824119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34058551" y3="0.68561926" z3="9.63916646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47533108" y3="-0.37165665" z3="10.15335719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.14930626" y3="0.49826475" z3="10.05551226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21765119" y3="-0.47962411" z3="11.22098106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.04413995" y3="-1.26954698" z3="9.85264476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59668577" y3="-2.983642" z3="5.92321367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71972866" y3="-2.83917727" z3="7.04333603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88898734" y3="-0.77503754" z3="6.07669183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.99888679" y3="0.22790944" z3="5.64839175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73812566" y3="2.67526236" z3="9.07622185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.3087736" y3="2.56190628" z3="10.01488599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.94660334" y3="3.68081773" z3="8.67349407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.66411093" y3="2.63025479" z3="9.33164938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10379783" y3="1.58656399" z3="8.07068959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17306751" y3="1.67156786" z3="7.80155413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.53783397" y3="1.75107746" z3="7.13790048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82569804" y3="0.18754011" z3="8.60923956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40543932" y3="0.03536941" z3="9.54119726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.76909555" y3="0.06720383" z3="8.90312434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.23152756" y3="-0.96970603" z3="7.72408869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.97495936" y3="-2.14963233" z3="8.12510191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.1754196" y3="-0.79611964" z3="7.160611">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6138,-.9144,1.4338;-5.9831,-.1939,2.1801;-6.3494,-.9391,.6118;-4.6687,-.5195,1.0272;-5.4171,-2.3025,2.0379;-5.1588,-3.0129,1.2341;-6.3734,-2.6576,2.4628;-4.3312,-2.3826,3.1129;-3.3511,-2.097,2.6706;-4.2328,-3.4308,3.451;-4.6116,-1.511,4.3459;-5.6167,-1.7624,4.7268;-4.603,-.4414,4.0872;-3.6273,-1.7805,5.4518;-1.5749,-1.0731,6.7707;-1.022,-1.8363,6.1919;-1.766,-1.5464,7.7506;-.6985,.1726,6.9255;-1.2969,1.002,7.348;-.3822,.5104,5.9214;.5368,-.0387,7.8039;1.2179,.8236,7.6781;1.0955,-.9251,7.446;.2253,-.201,9.2938;-.4415,-1.0683,9.4482;-.3406,.6856,9.6392;1.4753,-.3717,10.1534;2.1493,.4983,10.0555;1.2177,-.4796,11.221;2.0441,-1.2695,9.8526;-3.5967,-2.9836,5.9232;-3.7197,-2.8392,7.0433;-2.889,-.775,6.0767;-2.9989,.2279,5.6484;-3.7381,2.6753,9.0762;-4.3088,2.5619,10.0149;-3.9466,3.6808,8.6735;-2.6641,2.6303,9.3316;-4.1038,1.5866,8.0707;-5.1731,1.6716,7.8016;-3.5378,1.7511,7.1379;-3.8257,.1875,8.6092;-4.4054,.0354,9.5412;-2.7691,.0672,8.9031;-4.2315,-.9697,7.7241;-3.975,-2.1496,8.1251;-5.1754,-.7961,7.1606;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263990404880</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">0.005723751042 0.001210779184 0.030529723725 0.008420568870</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829279 -0.004083989 0.000095224 0.000173192 0.000250578 0.000413139 0.000532455 0.000806117 0.001082670 0.002063244 0.002480454 0.002883496 0.003157012 0.003580827 0.004255235 0.005077622 0.006320491 0.007147993 0.007435589 0.008609786 0.008790340 0.010746092 0.011080731 0.014376729 0.017860350 0.019725487 0.021356545 0.022966457 0.025927508 0.029191363 0.029988863 0.035049814 0.038775115 0.039383777 0.039475578 0.041188160 0.042910050 0.043762522 0.046899791 0.048532922 0.050406943 0.051025725 0.052229056 0.053065694 0.054958736 0.055232888 0.057057989 0.060180085 0.066015257 0.066274112 0.068814210 0.070189060 0.072669051 0.075219321 0.077001782 0.077543019 0.078842404 0.080683868 0.082234107 0.086749054 0.092166175 0.093706874 0.101907423 0.105835589 0.109654834 0.112175824 0.112823720 0.116006529 0.116214259 0.117911996 0.122256526 0.130793608 0.134063174 0.135336591 0.140959734 0.144336070 0.149600666 0.151910932 0.154565919 0.158261164 0.169837629 0.183139817 0.184884010 0.188544475 0.197199688 0.199372845 0.205724904 0.218605723 0.224268553 0.234313462 0.249441730 0.280739874 0.297784651 0.313537143 0.343538075 0.363889287 0.389860542 0.420487048 0.485245669 0.539556048 0.553817470 0.590632392 0.608682463 0.611200871 0.632696372 0.700787873 0.752585357 0.756738894 0.767986629 0.771738012 0.779659209 0.780633303 0.788753278 0.791316345 0.797395679 0.807876005 0.813233053 0.825358357 0.826756508 0.832161986 0.837979848 0.851794005 0.856257641 0.877695133 0.879486109 0.901987398 0.904894106 0.912295806 0.914675690 0.923086548 0.933587010 0.935201575 1.068133935 1.098294372 1.286145515</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.62921475" y3="-0.91788795" z3="1.43595407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98777225" y3="-0.18427355" z3="2.18116905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.3675888" y3="-0.94332923" z3="0.61849687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.6810325" y3="-0.53290016" z3="1.01526983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.43330193" y3="-2.30538656" z3="2.04266248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.1893505" y3="-3.02181478" z3="1.23688152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.38845301" y3="-2.65294378" z3="2.4820378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33627722" y3="-2.38947803" z3="3.10708288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36825579" y3="-2.10078891" z3="2.67163826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23311099" y3="-3.43174816" z3="3.44521884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60224824" y3="-1.50982757" z3="4.33666225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.61751483" y3="-1.7369831" z3="4.73312324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57515352" y3="-0.43775693" z3="4.06766491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.6171514" y3="-1.77877287" z3="5.44207382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.56744538" y3="-1.07241003" z3="6.76673705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.01267359" y3="-1.83342627" z3="6.18668592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76033631" y3="-1.54875888" z3="7.74478552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69238386" y3="0.17370907" z3="6.92725485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2931743" y3="1.00255304" z3="7.34717114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3710135" y3="0.51243326" z3="5.92505443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53854855" y3="-0.03714749" z3="7.8119536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21986743" y3="0.82543677" z3="7.68927652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.0994468" y3="-0.92340472" z3="7.45722684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.21983818" y3="-0.19896734" z3="9.30038031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44512619" y3="-1.0680827" z3="9.45223115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.35052046" y3="0.68628419" z3="9.64194565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46584805" y3="-0.36468947" z3="10.16653454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.13701869" y3="0.50772782" z3="10.0719367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20307474" y3="-0.47319409" z3="11.23277585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03960173" y3="-1.26054723" z3="9.8692326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5874817" y3="-2.98196281" z3="5.91234822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71290696" y3="-2.83916237" z3="7.03230619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88059535" y3="-0.77367285" z3="6.07062848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9900066" y3="0.2305236" z3="5.64500602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73363692" y3="2.6698733" z3="9.07710528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30467169" y3="2.55438653" z3="10.01531041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.94200285" y3="3.67632882" z3="8.67651257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.65972442" y3="2.62431269" z3="9.33285131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09879356" y3="1.58340484" z3="8.06898914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16790814" y3="1.66900222" z3="7.79943316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.53232037" y3="1.74990376" z3="7.13683516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82104898" y3="0.18312704" z3="8.60450179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40210177" y3="0.02848558" z3="9.5352839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.76486015" y3="0.06230998" z3="8.89967998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.22541678" y3="-0.97183778" z3="7.71568415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96978336" y3="-2.15262592" z3="8.11451351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.16836926" y3="-0.79668374" z3="7.15124404">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6292,-.9179,1.436;-5.9878,-.1843,2.1812;-6.3676,-.9433,.6185;-4.681,-.5329,1.0153;-5.4333,-2.3054,2.0427;-5.1894,-3.0218,1.2369;-6.3885,-2.6529,2.482;-4.3363,-2.3895,3.1071;-3.3683,-2.1008,2.6716;-4.2331,-3.4317,3.4452;-4.6022,-1.5098,4.3367;-5.6175,-1.737,4.7331;-4.5752,-.4378,4.0677;-3.6172,-1.7788,5.4421;-1.5674,-1.0724,6.7667;-1.0127,-1.8334,6.1867;-1.7603,-1.5488,7.7448;-.6924,.1737,6.9273;-1.2932,1.0026,7.3472;-.371,.5124,5.9251;.5385,-.0371,7.812;1.2199,.8254,7.6893;1.0994,-.9234,7.4572;.2198,-.199,9.3004;-.4451,-1.0681,9.4522;-.3505,.6863,9.6419;1.4658,-.3647,10.1665;2.137,.5077,10.0719;1.2031,-.4732,11.2328;2.0396,-1.2605,9.8692;-3.5875,-2.982,5.9123;-3.7129,-2.8392,7.0323;-2.8806,-.7737,6.0706;-2.99,.2305,5.645;-3.7336,2.6699,9.0771;-4.3047,2.5544,10.0153;-3.942,3.6763,8.6765;-2.6597,2.6243,9.3329;-4.0988,1.5834,8.069;-5.1679,1.669,7.7994;-3.5323,1.7499,7.1368;-3.821,.1831,8.6045;-4.4021,.0285,9.5353;-2.7649,.0623,8.8997;-4.2254,-.9718,7.7157;-3.9698,-2.1526,8.1145;-5.1684,-.7967,7.1512;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263955463794</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">0.008110979433 0.001431075707 0.030747851423 0.008420870545</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829353 -0.005198900 0.000095553 0.000172971 0.000249523 0.000413829 0.000542066 0.000806561 0.001087485 0.002063470 0.002483062 0.002884154 0.003156848 0.003587205 0.004376600 0.005134642 0.006351661 0.007172837 0.007528264 0.008608952 0.008918390 0.010754582 0.011084379 0.014406848 0.017891366 0.019724714 0.021358745 0.022997921 0.026066403 0.029191836 0.030026372 0.035060614 0.038983547 0.039474030 0.039918491 0.041319659 0.043748005 0.044491679 0.047094339 0.050078497 0.050695656 0.051047008 0.052228820 0.053065596 0.055099286 0.056141271 0.057312884 0.060223716 0.066014953 0.066300650 0.068963990 0.070250925 0.072689293 0.075325188 0.077074031 0.077546092 0.078841415 0.080703103 0.082246103 0.086892655 0.092172180 0.093767616 0.101914983 0.105853505 0.109662391 0.112179334 0.112827355 0.116016614 0.116220724 0.117912571 0.122261401 0.130802207 0.134192017 0.135713288 0.140968462 0.144502888 0.149660650 0.152475572 0.154596114 0.158285709 0.169995597 0.183596073 0.184889309 0.188550430 0.197221353 0.199409374 0.205738122 0.218710839 0.224299556 0.234283706 0.249585817 0.280740710 0.297792822 0.313541348 0.344209279 0.363886147 0.389861539 0.420643541 0.487087039 0.540286812 0.553828195 0.590692146 0.608737501 0.612182668 0.637842314 0.703083221 0.752779268 0.760024729 0.767987428 0.771748981 0.779662497 0.780633750 0.789401703 0.791317412 0.797396551 0.807891917 0.813414394 0.825359930 0.826765922 0.833288332 0.838413322 0.851800410 0.856265777 0.877837336 0.880403956 0.901987407 0.904904569 0.912297148 0.914674985 0.923087744 0.933586279 0.935215542 1.068190235 1.098297258 1.286147029</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.63734717" y3="-0.91965422" z3="1.43309137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97661644" y3="-0.17642602" z3="2.1804619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.39649266" y3="-0.94635434" z3="0.62880221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.68973272" y3="-0.54827562" z3="0.99439312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.45149543" y3="-2.30645136" z3="2.05078418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.21874419" y3="-3.03086579" z3="1.24934338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.4042585" y3="-2.64479881" z3="2.49974392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34438582" y3="-2.38487827" z3="3.10560241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36976458" y3="-2.11262008" z3="2.64089041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24724397" y3="-3.42898289" z3="3.45224592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59467185" y3="-1.49962539" z3="4.33347628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.59834453" y3="-1.73154544" z3="4.72288192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.57326779" y3="-0.43481269" z3="4.06616282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60749208" y3="-1.77531696" z3="5.435655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.55981515" y3="-1.07169291" z3="6.76412993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.00347979" y3="-1.83103256" z3="6.18357558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75415648" y3="-1.55025306" z3="7.74062176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.68644304" y3="0.17471804" z3="6.92890344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28971394" y3="1.00303175" z3="7.34629125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36087711" y3="0.51396706" z3="5.92842542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54020866" y3="-0.03556531" z3="7.819285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22155723" y3="0.82744699" z3="7.69998679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.10320962" y3="-0.92154816" z3="7.46731013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.21427538" y3="-0.19758164" z3="9.30609993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44867307" y3="-1.06879376" z3="9.45505076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.36066747" y3="0.6860006" z3="9.64425115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45640224" y3="-0.3584404" z3="10.1786227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.12460362" y3="0.51656712" z3="10.08708741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.18859186" y3="-0.46759263" z3="11.24353339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0350352" y3="-1.25216284" z3="9.88446603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57676881" y3="-2.98046766" z3="5.9019892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70527931" y3="-2.84019487" z3="7.02248884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87153993" y3="-0.77208083" z3="6.06641906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98096789" y3="0.23249506" z3="5.64203875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73001489" y3="2.66507362" z3="9.07794066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30176039" y3="2.54764113" z3="10.01545163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.93828415" y3="3.6722477" z3="8.67914613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.65629908" y3="2.6193031" z3="9.33443348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09417975" y3="1.58051587" z3="8.06741767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16308632" y3="1.66653222" z3="7.79718312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.52703742" y3="1.74896454" z3="7.1360142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.81669361" y3="0.1792242" z3="8.60042881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.39887236" y3="0.02246544" z3="9.53010309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.76083598" y3="0.05804266" z3="8.89657226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.21968717" y3="-0.97387468" z3="7.70872903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96496523" y3="-2.15561725" z3="8.10536808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.16141175" y3="-0.79739337" z3="7.14245227">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6373,-.9197,1.4331;-5.9766,-.1764,2.1805;-6.3965,-.9464,.6288;-4.6897,-.5483,.9944;-5.4515,-2.3065,2.0508;-5.2187,-3.0309,1.2493;-6.4043,-2.6448,2.4997;-4.3444,-2.3849,3.1056;-3.3698,-2.1126,2.6409;-4.2472,-3.429,3.4522;-4.5947,-1.4996,4.3335;-5.5983,-1.7315,4.7229;-4.5733,-.4348,4.0662;-3.6075,-1.7753,5.4357;-1.5598,-1.0717,6.7641;-1.0035,-1.831,6.1836;-1.7542,-1.5503,7.7406;-.6864,.1747,6.9289;-1.2897,1.003,7.3463;-.3609,.514,5.9284;.5402,-.0356,7.8193;1.2216,.8274,7.7;1.1032,-.9215,7.4673;.2143,-.1976,9.3061;-.4487,-1.0688,9.4551;-.3607,.686,9.6443;1.4564,-.3584,10.1786;2.1246,.5166,10.0871;1.1886,-.4676,11.2435;2.035,-1.2522,9.8845;-3.5768,-2.9805,5.902;-3.7053,-2.8402,7.0225;-2.8715,-.7721,6.0664;-2.981,.2325,5.642;-3.73,2.6651,9.0779;-4.3018,2.5476,10.0155;-3.9383,3.6722,8.6791;-2.6563,2.6193,9.3344;-4.0942,1.5805,8.0674;-5.1631,1.6665,7.7972;-3.527,1.749,7.136;-3.8167,.1792,8.6004;-4.3989,.0225,9.5301;-2.7608,.058,8.8966;-4.2197,-.9739,7.7087;-3.965,-2.1556,8.1054;-5.1614,-.7974,7.1425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263906624313</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">0.010175268502 0.001586036813 0.025021874639 0.008422178613</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829016 -0.005965553 0.000096259 0.000173009 0.000249676 0.000413900 0.000548479 0.000806539 0.001176403 0.002066188 0.002488875 0.002884027 0.003161546 0.003588017 0.004467840 0.005302779 0.006465992 0.007251980 0.008360703 0.008610817 0.009843558 0.010929134 0.011124484 0.014416494 0.017902957 0.019762916 0.021368898 0.023075701 0.026179316 0.029192127 0.030043756 0.035064124 0.039019259 0.039473934 0.040586992 0.041310046 0.043750836 0.044760697 0.047142309 0.050305086 0.051008126 0.051991735 0.052230435 0.053066399 0.055109029 0.056702803 0.059407973 0.060295734 0.066014659 0.066324196 0.069062144 0.070344018 0.072687567 0.075327722 0.077165350 0.077550932 0.078841115 0.080712230 0.082247513 0.087295521 0.092181157 0.093868268 0.101936947 0.105907470 0.109660314 0.112195744 0.112851546 0.116063805 0.116231114 0.117913418 0.122306759 0.130802514 0.134283779 0.135953187 0.140974138 0.144608341 0.149688972 0.152789147 0.154619908 0.158293207 0.170040398 0.183619807 0.184889487 0.188551310 0.197223945 0.199414936 0.205763053 0.218700431 0.224438502 0.234631615 0.250908236 0.280815170 0.297840636 0.313760100 0.347343254 0.364056460 0.389861841 0.420775970 0.487789242 0.540674931 0.553831918 0.590715098 0.608796303 0.613659641 0.646204181 0.707517969 0.752817290 0.762142583 0.767987499 0.771759812 0.779666630 0.780633910 0.789887346 0.791319147 0.797396679 0.807911287 0.813515330 0.825362235 0.826767446 0.833480726 0.839133420 0.851812888 0.856266868 0.877859228 0.880536446 0.901987874 0.904904299 0.912363464 0.914681660 0.923093007 0.933832178 0.935257820 1.068288480 1.098299615 1.286146035</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.65300239" y3="-0.92471741" z3="1.43353958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99302539" y3="-0.19071656" z3="2.17696303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.40902696" y3="-0.94794193" z3="0.63168247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.71440095" y3="-0.55048982" z3="0.99958605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.46274566" y3="-2.30724138" z3="2.05221881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.23936905" y3="-3.03596735" z3="1.25307114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.41471954" y3="-2.63801784" z3="2.50983261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35178129" y3="-2.3916728" z3="3.09944299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38770781" y3="-2.11951322" z3="2.64002415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25607909" y3="-3.4325132" z3="3.45119061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58748398" y3="-1.49717392" z3="4.32484496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.60146542" y3="-1.70652357" z3="4.73434644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54969399" y3="-0.42835056" z3="4.05035984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59685735" y3="-1.77312356" z3="5.42515803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.55130183" y3="-1.07082375" z3="6.7594317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.99285649" y3="-1.82835602" z3="6.17853978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74751889" y3="-1.55189533" z3="7.7344336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67924519" y3="0.17605558" z3="6.92962011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28533063" y3="1.00386116" z3="7.34398776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3479686" y3="0.51599362" z3="5.93100869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54248638" y3="-0.03366195" z3="7.8273259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22412412" y3="0.82973541" z3="7.7121042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.10823703" y3="-0.91932652" z3="7.47873379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.20757448" y3="-0.19575638" z3="9.3123328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45409777" y3="-1.06861402" z3="9.45771001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37191506" y3="0.68650473" z3="9.64627498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44481413" y3="-0.3525911" z3="10.19298362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.11091682" y3="0.52454581" z3="10.10531744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17045679" y3="-0.46227579" z3="11.25639542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02827551" y3="-1.24452704" z3="9.90280094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56604275" y3="-2.97841089" z3="5.89027729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.69653748" y3="-2.8398882" z3="7.01131026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86196964" y3="-0.77055994" z3="6.0594334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9708486" y3="0.23532295" z3="5.63766763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.72430304" y3="2.66027918" z3="9.07864419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29672482" y3="2.54078449" z3="10.01549165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.93230916" y3="3.66837431" z3="8.68194317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.6507658" y3="2.61398414" z3="9.3358642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08776258" y3="1.57797191" z3="8.06536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15648584" y3="1.66466472" z3="7.79457283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.52002554" y3="1.7485602" z3="7.13470131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.81063763" y3="0.17534339" z3="8.59524982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.39394852" y3="0.01621227" z3="9.52385389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.75515938" y3="0.05372827" z3="8.89255057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.21216397" y3="-0.9756166" z3="7.6999033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.95799974" y3="-2.15843337" z3="8.09427328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.15309145" y3="-0.79788485" z3="7.13299357">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.653,-.9247,1.4335;-5.993,-.1907,2.177;-6.409,-.9479,.6317;-4.7144,-.5505,.9996;-5.4627,-2.3072,2.0522;-5.2394,-3.036,1.2531;-6.4147,-2.638,2.5098;-4.3518,-2.3917,3.0994;-3.3877,-2.1195,2.64;-4.2561,-3.4325,3.4512;-4.5875,-1.4972,4.3248;-5.6015,-1.7065,4.7343;-4.5497,-.4284,4.0504;-3.5969,-1.7731,5.4252;-1.5513,-1.0708,6.7594;-.9929,-1.8284,6.1785;-1.7475,-1.5519,7.7344;-.6792,.1761,6.9296;-1.2853,1.0039,7.344;-.348,.516,5.931;.5425,-.0337,7.8273;1.2241,.8297,7.7121;1.1082,-.9193,7.4787;.2076,-.1958,9.3123;-.4541,-1.0686,9.4577;-.3719,.6865,9.6463;1.4448,-.3526,10.193;2.1109,.5245,10.1053;1.1705,-.4623,11.2564;2.0283,-1.2445,9.9028;-3.566,-2.9784,5.8903;-3.6965,-2.8399,7.0113;-2.862,-.7706,6.0594;-2.9708,.2353,5.6377;-3.7243,2.6603,9.0786;-4.2967,2.5408,10.0155;-3.9323,3.6684,8.6819;-2.6508,2.614,9.3359;-4.0878,1.578,8.0654;-5.1565,1.6647,7.7946;-3.52,1.7486,7.1347;-3.8106,.1753,8.5952;-4.3939,.0162,9.5239;-2.7552,.0537,8.8926;-4.2122,-.9756,7.6999;-3.958,-2.1584,8.0943;-5.1531,-.7979,7.133;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263904412167</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">0.008599853751 0.001412526376 0.029517271024 0.008422183333</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123828796 -0.004326249 0.000096504 0.000172824 0.000249605 0.000416637 0.000562877 0.000806773 0.001188594 0.002065968 0.002491911 0.002883953 0.003163670 0.003588044 0.004465123 0.005320898 0.006483714 0.007253696 0.008506972 0.008615022 0.010485914 0.011039521 0.012036959 0.014416066 0.017902716 0.019948606 0.021391784 0.023246365 0.026264596 0.029192421 0.030048556 0.035065039 0.039027404 0.039474005 0.041096135 0.042030755 0.043753845 0.044740842 0.047141318 0.050314989 0.051007444 0.052207946 0.052311599 0.053066222 0.055111582 0.056758527 0.060191608 0.061184873 0.066014414 0.066328766 0.069078402 0.070338040 0.072689304 0.075335933 0.077200554 0.077553340 0.078847522 0.080815122 0.082249309 0.087595020 0.092187059 0.093910356 0.102580451 0.106025589 0.109697131 0.112212612 0.113041107 0.116169808 0.116261548 0.117913904 0.122493402 0.130870937 0.134313552 0.135933393 0.140973599 0.144598637 0.149687206 0.152764691 0.154616619 0.158293361 0.170086223 0.183617410 0.184889437 0.188560709 0.197239213 0.199414654 0.205819089 0.218693671 0.224646094 0.235276473 0.252524363 0.280980725 0.297878763 0.313972872 0.350941983 0.364592809 0.389864382 0.421545052 0.487874150 0.540757559 0.553832401 0.590933691 0.608832478 0.614959539 0.653787900 0.713004888 0.752816772 0.762400368 0.767987978 0.771762566 0.779669595 0.780634947 0.789988004 0.791319232 0.797396608 0.807918302 0.813732449 0.825362322 0.826767814 0.833709334 0.839160684 0.851814603 0.856289383 0.877912962 0.881648342 0.901990579 0.904904455 0.912425831 0.914702359 0.923112118 0.934231680 0.935314932 1.068348254 1.098299636 1.286148700</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.66802861" y3="-0.92736456" z3="1.43731793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98504357" y3="-0.17023581" z3="2.18402894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.43358928" y3="-0.95217648" z3="0.64427324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72321232" y3="-0.56979628" z3="0.97570475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.48021725" y3="-2.30812362" z3="2.06201391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.26888632" y3="-3.03994455" z3="1.26176712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.42794502" y3="-2.63344932" z3="2.5295185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35703996" y3="-2.39208527" z3="3.09974344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38969655" y3="-2.13338679" z3="2.62574794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.26642393" y3="-3.43314876" z3="3.45205498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57997053" y3="-1.49040589" z3="4.32091444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58736594" y3="-1.69653134" z3="4.72620915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53776057" y3="-0.42510667" z3="4.03969209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58885596" y3="-1.77007738" z3="5.41838579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.54352891" y3="-1.06974456" z3="6.7543387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.98348611" y3="-1.82510412" z3="6.17208244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74095715" y3="-1.55391976" z3="7.72763768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67293215" y3="0.17764949" z3="6.9298511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28164878" y3="1.00497129" z3="7.34112777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.33641595" y3="0.51828086" z3="5.93328751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54392229" y3="-0.03118173" z3="7.83434724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22504417" y3="0.83313327" z3="7.72326745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11277589" y3="-0.91596358" z3="7.4886814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.20097185" y3="-0.19400196" z3="9.31732949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45927208" y3="-1.06849692" z3="9.45902123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38251394" y3="0.68684259" z3="9.64773626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.43315941" y3="-0.34747553" z3="10.20537931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.09719735" y3="0.53165347" z3="10.12206372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.15280226" y3="-0.45822461" z3="11.26698046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02095721" y3="-1.23760658" z3="9.9187447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55774591" y3="-2.97673361" z3="5.88030577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6887575" y3="-2.84084199" z3="7.0013317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85351838" y3="-0.76883541" z3="6.05370054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96280123" y3="0.23770696" z3="5.63368468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.72108359" y3="2.65532884" z3="9.07918993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29451952" y3="2.53357284" z3="10.01513574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.92915723" y3="3.66409705" z3="8.68432725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64782402" y3="2.60902609" z3="9.33754479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08280602" y3="1.57490082" z3="8.06337084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15130886" y3="1.66134451" z3="7.79172711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.51428915" y3="1.74770112" z3="7.13359948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.80519613" y3="0.17154538" z3="8.5907826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.38920897" y3="0.01017496" z3="9.5185195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.74991976" y3="0.04989548" z3="8.8886473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.20523948" y3="-0.97781147" z3="7.69319591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.95052528" y3="-2.16105898" z3="8.08552359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.14562255" y3="-0.7996542" z3="7.12551641">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.668,-.9274,1.4373;-5.985,-.1702,2.184;-6.4336,-.9522,.6443;-4.7232,-.5698,.9757;-5.4802,-2.3081,2.062;-5.2689,-3.0399,1.2618;-6.4279,-2.6334,2.5295;-4.357,-2.3921,3.0997;-3.3897,-2.1334,2.6257;-4.2664,-3.4331,3.4521;-4.58,-1.4904,4.3209;-5.5874,-1.6965,4.7262;-4.5378,-.4251,4.0397;-3.5889,-1.7701,5.4184;-1.5435,-1.0697,6.7543;-.9835,-1.8251,6.1721;-1.741,-1.5539,7.7276;-.6729,.1776,6.9299;-1.2816,1.005,7.3411;-.3364,.5183,5.9333;.5439,-.0312,7.8343;1.225,.8331,7.7233;1.1128,-.916,7.4887;.201,-.194,9.3173;-.4593,-1.0685,9.459;-.3825,.6868,9.6477;1.4332,-.3475,10.2054;2.0972,.5317,10.1221;1.1528,-.4582,11.267;2.021,-1.2376,9.9187;-3.5577,-2.9767,5.8803;-3.6888,-2.8408,7.0013;-2.8535,-.7688,6.0537;-2.9628,.2377,5.6337;-3.7211,2.6553,9.0792;-4.2945,2.5336,10.0151;-3.9292,3.6641,8.6843;-2.6478,2.609,9.3375;-4.0828,1.5749,8.0634;-5.1513,1.6613,7.7917;-3.5143,1.7477,7.1336;-3.8052,.1715,8.5908;-4.3892,.0102,9.5185;-2.7499,.0499,8.8886;-4.2052,-.9778,7.6932;-3.9505,-2.1611,8.0855;-5.1456,-.7997,7.1255;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263907558912</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">0.008289904752 0.001206474829 0.025846774452 0.008422437588</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830158 -0.003159086 0.000096656 0.000173321 0.000250330 0.000417661 0.000558105 0.000806585 0.001197676 0.002065841 0.002491786 0.002883929 0.003164404 0.003589510 0.004473432 0.005322154 0.006484434 0.007253587 0.008509583 0.008635504 0.010557094 0.011048264 0.012553811 0.014420298 0.017903799 0.020097800 0.021412953 0.023378879 0.026291233 0.029192570 0.030048438 0.035064722 0.039028229 0.039474153 0.041113363 0.043071700 0.043758089 0.044922596 0.047146505 0.050313963 0.051007568 0.052211710 0.052331222 0.053066384 0.055110579 0.056779519 0.060220651 0.061476003 0.066013899 0.066328207 0.069076636 0.070387205 0.072688221 0.075346882 0.077194856 0.077553431 0.078845002 0.080871896 0.082256253 0.087617859 0.092187089 0.093907657 0.103744693 0.106193834 0.109841402 0.112223167 0.113323175 0.116215575 0.116368129 0.117914167 0.122760354 0.131059237 0.134317048 0.136175232 0.140982979 0.144734632 0.149725685 0.153268181 0.154652444 0.158293238 0.170215623 0.183616176 0.184889280 0.188563642 0.197237657 0.199414966 0.205820918 0.218701384 0.224742102 0.235474937 0.253294988 0.281093436 0.297899716 0.314089297 0.351932173 0.364940595 0.389866797 0.422109669 0.487888265 0.540767497 0.553832453 0.591247009 0.608852590 0.615645691 0.656719606 0.715507293 0.752831165 0.762619188 0.767988632 0.771763331 0.779670247 0.780637019 0.789986689 0.791321591 0.797397098 0.807918163 0.813798412 0.825362267 0.826771463 0.834644931 0.839416604 0.851820250 0.856356173 0.877979123 0.886688570 0.901992967 0.904904098 0.912429301 0.914712825 0.923153094 0.934557621 0.935341644 1.068352460 1.098299442 1.286147447</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.67673448" y3="-0.92862447" z3="1.43666214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99190632" y3="-0.18098466" z3="2.17965694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.45586795" y3="-0.95169718" z3="0.65220034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.74113725" y3="-0.57228045" z3="0.97898556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.49495354" y3="-2.30979506" z3="2.06594553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.29473309" y3="-3.0493862" z3="1.26977244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.44278058" y3="-2.62466408" z3="2.54479755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.36548789" y3="-2.39490627" z3="3.09477473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40250477" y3="-2.14269879" z3="2.61094368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27661546" y3="-3.43370204" z3="3.45495973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57082438" y3="-1.48641609" z3="4.31433145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58118029" y3="-1.67847459" z3="4.73228442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52473622" y3="-0.42387336" z3="4.03243825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57636059" y3="-1.76802855" z3="5.40960816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.53351333" y3="-1.06796857" z3="6.74875016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.9716447" y3="-1.82056072" z3="6.16464459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.73156717" y3="-1.55562511" z3="7.72007081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.66511907" y3="0.18006995" z3="6.92959584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27692721" y3="1.00694023" z3="7.33720476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3228643" y3="0.52101219" z3="5.93522498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54595979" y3="-0.02811089" z3="7.8419153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2271549" y3="0.83672477" z3="7.73558979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11765729" y3="-0.91248321" z3="7.50002679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19275662" y3="-0.19153587" z3="9.32258734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46766049" y3="-1.06670148" z3="9.45958662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39386694" y3="0.68870994" z3="9.64894158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41860893" y3="-0.34406159" z3="10.21958721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.08222135" y3="0.53581109" z3="10.14137027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.13033585" y3="-0.45554396" z3="11.27911635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00936208" y3="-1.23347868" z3="9.93706189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.54472769" y3="-2.97510173" z3="5.87003251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6780179" y3="-2.84057978" z3="6.99190351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84295053" y3="-0.76699249" z3="6.04731513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95280485" y3="0.23999685" z3="5.62872707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.71672919" y3="2.65075589" z3="9.07904103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29117243" y3="2.5266624" z3="10.01405556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.92489475" y3="3.66026322" z3="8.6861187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64373323" y3="2.60441215" z3="9.33852095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07671344" y3="1.57222946" z3="8.06059047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14505217" y3="1.65834413" z3="7.78818901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50754894" y3="1.74737082" z3="7.13164662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.79828177" y3="0.16811518" z3="8.58554427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.38277668" y3="0.00453322" z3="9.51258268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.74316206" y3="0.0469623" z3="8.88384958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19638582" y3="-0.97993483" z3="7.68543458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.94124922" y3="-2.16368194" z3="8.07611033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.13635413" y3="-0.80168388" z3="7.11705461">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6767,-.9286,1.4367;-5.9919,-.181,2.1797;-6.4559,-.9517,.6522;-4.7411,-.5723,.979;-5.495,-2.3098,2.0659;-5.2947,-3.0494,1.2698;-6.4428,-2.6247,2.5448;-4.3655,-2.3949,3.0948;-3.4025,-2.1427,2.6109;-4.2766,-3.4337,3.455;-4.5708,-1.4864,4.3143;-5.5812,-1.6785,4.7323;-4.5247,-.4239,4.0324;-3.5764,-1.768,5.4096;-1.5335,-1.068,6.7488;-.9716,-1.8206,6.1646;-1.7316,-1.5556,7.7201;-.6651,.1801,6.9296;-1.2769,1.0069,7.3372;-.3229,.521,5.9352;.546,-.0281,7.8419;1.2272,.8367,7.7356;1.1177,-.9125,7.5;.1928,-.1915,9.3226;-.4677,-1.0667,9.4596;-.3939,.6887,9.6489;1.4186,-.3441,10.2196;2.0822,.5358,10.1414;1.1303,-.4555,11.2791;2.0094,-1.2335,9.9371;-3.5447,-2.9751,5.87;-3.678,-2.8406,6.9919;-2.843,-.767,6.0473;-2.9528,.24,5.6287;-3.7167,2.6508,9.079;-4.2912,2.5267,10.0141;-3.9249,3.6603,8.6861;-2.6437,2.6044,9.3385;-4.0767,1.5722,8.0606;-5.1451,1.6583,7.7882;-3.5075,1.7474,7.1316;-3.7983,.1681,8.5855;-4.3828,.0045,9.5126;-2.7432,.047,8.8838;-4.1964,-.9799,7.6854;-3.9412,-2.1637,8.0761;-5.1364,-.8017,7.1171;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263888971024</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">0.009775438888 0.001114876250 0.023905274468 0.008419069692</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123831483 -0.002720485 0.000097096 0.000173112 0.000253394 0.000414083 0.000554625 0.000807747 0.001192057 0.002070951 0.002492810 0.002883774 0.003164253 0.003588915 0.004477209 0.005326586 0.006486072 0.007254181 0.008513091 0.008650949 0.010567254 0.011054729 0.012581155 0.014419210 0.017907388 0.020126756 0.021415611 0.023415403 0.026294418 0.029192650 0.030049145 0.035064965 0.039028534 0.039474423 0.041112591 0.043435660 0.043756445 0.045389027 0.047196640 0.050314124 0.051006123 0.052211304 0.052327366 0.053066489 0.055110595 0.056778067 0.060242933 0.061504697 0.066013175 0.066333877 0.069075392 0.070546080 0.072686343 0.075344743 0.077306407 0.077578257 0.078846065 0.080874720 0.082263325 0.087624915 0.092188979 0.093920278 0.104653113 0.106446387 0.110011432 0.112225273 0.113636101 0.116227076 0.116514792 0.117914114 0.123015403 0.131230791 0.134316821 0.136604822 0.140999565 0.144976057 0.149796799 0.154102834 0.154906301 0.158292140 0.170502087 0.183616240 0.184889515 0.188564441 0.197249506 0.199416989 0.205821940 0.218692936 0.224741052 0.235489054 0.253419344 0.281148001 0.297900717 0.314085218 0.352030694 0.364998408 0.389868440 0.422294869 0.487954135 0.540799909 0.553832423 0.591442283 0.608857282 0.615949515 0.657677899 0.716057746 0.752843032 0.762953672 0.767989806 0.771764287 0.779670372 0.780638993 0.789991231 0.791323624 0.797397817 0.807918044 0.813854533 0.825362676 0.826773037 0.835262344 0.840303673 0.851834843 0.856406237 0.878020722 0.893757455 0.902010148 0.904930912 0.912429320 0.914729227 0.923172386 0.934609127 0.935342995 1.068353631 1.098300226 1.286149482</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.69499679" y3="-0.93375101" z3="1.4417165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99321181" y3="-0.17021148" z3="2.186068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.46992754" y3="-0.95637797" z3="0.66100454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.7558308" y3="-0.58869379" z3="0.96379043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.51011005" y3="-2.31043642" z3="2.07543809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.31863837" y3="-3.0513784" z3="1.2794082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.45301997" y3="-2.62200688" z3="2.55932393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3736456" y3="-2.39741789" z3="3.09622424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41381671" y3="-2.15240342" z3="2.60662552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.28914932" y3="-3.43536446" z3="3.46099432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5669881" y3="-1.48037605" z3="4.3110589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.57358348" y3="-1.6647511" z3="4.73118801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50894628" y3="-0.41714558" z3="4.01844453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56806262" y3="-1.7643869" z3="5.40165328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.52378784" y3="-1.06533675" z3="6.74115275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.95985352" y3="-1.81480789" z3="6.15506077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72189958" y3="-1.557019" z3="7.71046787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.65733611" y3="0.18352307" z3="6.92854405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27228189" y3="1.00958558" z3="7.33296785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.30845826" y3="0.52593462" z3="5.93671679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54787488" y3="-0.02438852" z3="7.84899051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22940922" y3="0.84080933" z3="7.74760835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12236048" y3="-0.90833561" z3="7.51070616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18459914" y3="-0.18846345" z3="9.32709278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47748284" y3="-1.06311046" z3="9.45905357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.40345507" y3="0.69208574" z3="9.64980134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.40361143" y3="-0.34294829" z3="10.23293051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.06880132" y3="0.53626519" z3="10.16049392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.10715776" y3="-0.45503416" z3="11.29011604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99548308" y3="-1.23280429" z3="9.95433385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53300408" y3="-2.97290523" z3="5.85862998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.66560761" y3="-2.84127883" z3="6.98125573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83347926" y3="-0.76436577" z3="6.04003491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94454168" y3="0.24384633" z3="5.62422599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.71348691" y3="2.64595994" z3="9.07871538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28830259" y3="2.51947537" z3="10.01319212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.92253573" y3="3.65598704" z3="8.68761533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64055616" y3="2.600211" z3="9.33867794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07171485" y3="1.56897164" z3="8.05802938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14007924" y3="1.65415369" z3="7.78539978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50244611" y3="1.74667607" z3="7.12962054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.79134711" y3="0.16428845" z3="8.58045321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.37590292" y3="-0.0020062" z3="9.50701159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.73623603" y3="0.04434165" z3="8.8788587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18688991" y3="-0.98277206" z3="7.67815047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.92914204" y3="-2.16698175" z3="8.06650409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.12702656" y3="-0.80551779" z3="7.11000108">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.695,-.9338,1.4417;-5.9932,-.1702,2.1861;-6.4699,-.9564,.661;-4.7558,-.5887,.9638;-5.5101,-2.3104,2.0754;-5.3186,-3.0514,1.2794;-6.453,-2.622,2.5593;-4.3736,-2.3974,3.0962;-3.4138,-2.1524,2.6066;-4.2891,-3.4354,3.461;-4.567,-1.4804,4.3111;-5.5736,-1.6648,4.7312;-4.5089,-.4171,4.0184;-3.5681,-1.7644,5.4017;-1.5238,-1.0653,6.7412;-.9599,-1.8148,6.1551;-1.7219,-1.557,7.7105;-.6573,.1835,6.9285;-1.2723,1.0096,7.333;-.3085,.5259,5.9367;.5479,-.0244,7.849;1.2294,.8408,7.7476;1.1224,-.9083,7.5107;.1846,-.1885,9.3271;-.4775,-1.0631,9.4591;-.4035,.6921,9.6498;1.4036,-.3429,10.2329;2.0688,.5363,10.1605;1.1072,-.455,11.2901;1.9955,-1.2328,9.9543;-3.533,-2.9729,5.8586;-3.6656,-2.8413,6.9813;-2.8335,-.7644,6.04;-2.9445,.2438,5.6242;-3.7135,2.646,9.0787;-4.2883,2.5195,10.0132;-3.9225,3.656,8.6876;-2.6406,2.6002,9.3387;-4.0717,1.569,8.058;-5.1401,1.6542,7.7854;-3.5024,1.7467,7.1296;-3.7913,.1643,8.5805;-4.3759,-.002,9.507;-2.7362,.0443,8.8789;-4.1869,-.9828,7.6782;-3.9291,-2.167,8.0665;-5.127,-.8055,7.11;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263856378732</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">0.009101039613 0.001107459088 0.028159600015 0.008428108905</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123831402 -0.002624331 0.000099837 0.000178455 0.000249738 0.000414807 0.000552049 0.000811602 0.001192593 0.002084203 0.002492815 0.002883693 0.003164772 0.003589939 0.004477588 0.005345190 0.006496146 0.007254000 0.008534783 0.008653539 0.010565074 0.011059564 0.012584725 0.014426193 0.017911786 0.020125745 0.021415553 0.023420342 0.026294249 0.029192913 0.030050868 0.035066223 0.039028882 0.039474677 0.041112805 0.043498831 0.043772267 0.045717050 0.047299115 0.050316409 0.051004635 0.052210249 0.052330906 0.053067612 0.055108179 0.056782422 0.060286784 0.061514657 0.066012338 0.066343148 0.069075026 0.070735498 0.072693222 0.075361182 0.077477348 0.077845469 0.078859790 0.080875582 0.082265144 0.087672542 0.092189810 0.093937265 0.105132997 0.106749294 0.110093058 0.112229181 0.114011670 0.116232668 0.116667399 0.117914278 0.123204246 0.131360654 0.134317426 0.136955300 0.141013237 0.145188132 0.149829381 0.154426246 0.156042206 0.158295756 0.171087785 0.183617686 0.184893782 0.188564445 0.197280102 0.199419521 0.205835506 0.218683224 0.224738718 0.235459604 0.253455588 0.281173316 0.297901275 0.314081381 0.352031641 0.364994893 0.389869158 0.422310233 0.488010445 0.540861327 0.553832270 0.591616825 0.608860276 0.616158579 0.658158559 0.716159712 0.752843426 0.763008967 0.767989978 0.771764889 0.779670521 0.780639648 0.789990652 0.791323797 0.797398898 0.807917982 0.813899442 0.825363277 0.826773326 0.835456175 0.841572685 0.851856328 0.856481847 0.878023777 0.901177417 0.902175911 0.905049235 0.912448741 0.914737269 0.923202091 0.934618548 0.935345341 1.068357712 1.098301852 1.286181701</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.70212036" y3="-0.93470157" z3="1.44302337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99163943" y3="-0.17317104" z3="2.18650825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.49808714" y3="-0.95582602" z3="0.67356069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.76962944" y3="-0.595312" z3="0.9618228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.52545493" y3="-2.31208143" z3="2.08092593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3464963" y3="-3.0600391" z3="1.28712758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.46965633" y3="-2.61203192" z3="2.57912938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.37951057" y3="-2.40137477" z3="3.09265436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41889134" y3="-2.16872665" z3="2.59019319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29872703" y3="-3.43736997" z3="3.45986392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55441981" y3="-1.47708937" z3="4.30471218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56414487" y3="-1.64709953" z3="4.73758449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49630509" y3="-0.4185109" z3="4.01205928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.55465859" y3="-1.76186351" z3="5.3939617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.5134948" y3="-1.06129699" z3="6.73556028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.94732094" y3="-1.80703019" z3="6.14673313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71199678" y3="-1.55761859" z3="7.7025148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64977706" y3="0.18844859" z3="6.92916748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26768928" y3="1.01344246" z3="7.33108014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.29602563" y3="0.53236849" z3="5.93995782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54994981" y3="-0.02012792" z3="7.85622764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2323119" y3="0.84480344" z3="7.75934451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1258105" y3="-0.90420172" z3="7.52101122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.17746523" y3="-0.18495135" z3="9.33179812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48851549" y3="-1.05737432" z3="9.45860056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.40936413" y3="0.69724001" z3="9.65184092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38981018" y3="-0.3454763" z3="10.24503884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.05905263" y3="0.53092388" z3="10.17778034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.08601446" y3="-0.45748943" z3="11.29991852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97942596" y3="-1.23763751" z3="9.96957155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51977206" y3="-2.97034261" z3="5.84987223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.65333489" y3="-2.84062623" z3="6.97298793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.82310955" y3="-0.76111798" z3="6.03424185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9357507" y3="0.24704314" z3="5.61939669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.71285359" y3="2.64274782" z3="9.07668192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28721721" y3="2.51398471" z3="10.01113421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.92393745" y3="3.65282822" z3="8.68689107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.63977796" y3="2.59868566" z3="9.33632128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06916711" y3="1.56635629" z3="8.05479904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.13776967" y3="1.64966309" z3="7.7825431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50044614" y3="1.74621544" z3="7.12650297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.7858022" y3="0.16175819" z3="8.57554774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.37041645" y3="-0.00710742" z3="9.50159425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.73063205" y3="0.04386819" z3="8.87428277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17780232" y3="-0.98502289" z3="7.67161029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.91755765" y3="-2.1687662" z3="8.05882903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.11805234" y3="-0.8096549" z3="7.10284245">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7021,-.9347,1.443;-5.9916,-.1732,2.1865;-6.4981,-.9558,.6736;-4.7696,-.5953,.9618;-5.5255,-2.3121,2.0809;-5.3465,-3.06,1.2871;-6.4697,-2.612,2.5791;-4.3795,-2.4014,3.0927;-3.4189,-2.1687,2.5902;-4.2987,-3.4374,3.4599;-4.5544,-1.4771,4.3047;-5.5641,-1.6471,4.7376;-4.4963,-.4185,4.0121;-3.5547,-1.7619,5.394;-1.5135,-1.0613,6.7356;-.9473,-1.807,6.1467;-1.712,-1.5576,7.7025;-.6498,.1884,6.9292;-1.2677,1.0134,7.3311;-.296,.5324,5.94;.5499,-.0201,7.8562;1.2323,.8448,7.7593;1.1258,-.9042,7.521;.1775,-.185,9.3318;-.4885,-1.0574,9.4586;-.4094,.6972,9.6518;1.3898,-.3455,10.245;2.0591,.5309,10.1778;1.086,-.4575,11.2999;1.9794,-1.2376,9.9696;-3.5198,-2.9703,5.8499;-3.6533,-2.8406,6.973;-2.8231,-.7611,6.0342;-2.9358,.247,5.6194;-3.7129,2.6427,9.0767;-4.2872,2.514,10.0111;-3.9239,3.6528,8.6869;-2.6398,2.5987,9.3363;-4.0692,1.5664,8.0548;-5.1378,1.6497,7.7825;-3.5004,1.7462,7.1265;-3.7858,.1618,8.5755;-4.3704,-.0071,9.5016;-2.7306,.0439,8.8743;-4.1778,-.985,7.6716;-3.9176,-2.1688,8.0588;-5.1181,-.8097,7.1028;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263818332637</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">0.009323611010 0.001101286348 0.022535617331 0.008421590237</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123830667 -0.002701424 0.000098689 0.000172971 0.000248794 0.000392103 0.000551787 0.000813255 0.001205666 0.002095221 0.002493540 0.002883730 0.003164187 0.003596890 0.004509490 0.005361247 0.006507562 0.007253853 0.008577050 0.008657721 0.010586101 0.011060836 0.012736409 0.014449505 0.017913512 0.020124942 0.021416005 0.023423742 0.026293882 0.029193056 0.030053226 0.035068215 0.039029297 0.039476154 0.041114061 0.043499601 0.043832265 0.045810394 0.047400252 0.050326735 0.051003427 0.052210006 0.052332226 0.053068885 0.055106550 0.056817270 0.060386697 0.061557812 0.066011632 0.066357529 0.069086121 0.071043294 0.072717237 0.075376680 0.077501187 0.078559880 0.079037184 0.080884932 0.082273625 0.087710947 0.092200471 0.093953383 0.105395781 0.107112806 0.110104501 0.112232073 0.114487413 0.116238677 0.116895461 0.117914458 0.123373411 0.131414349 0.134319573 0.137082345 0.141018726 0.145285966 0.149855680 0.154468198 0.157144845 0.158294368 0.172097441 0.183642894 0.184900081 0.188565584 0.197318895 0.199441924 0.205850063 0.218688832 0.224774186 0.235534529 0.253445202 0.281171883 0.297901876 0.314110032 0.352105554 0.365044976 0.389869227 0.422325476 0.488013227 0.540874826 0.553832436 0.591655739 0.608860176 0.616235809 0.658472725 0.716157809 0.752852141 0.763101002 0.767990171 0.771765180 0.779670757 0.780639816 0.790016776 0.791324328 0.797399968 0.807918144 0.814004907 0.825363940 0.826773512 0.835544585 0.842922853 0.851884181 0.856527604 0.878031250 0.901947882 0.904634636 0.908804598 0.912459025 0.914758477 0.923201571 0.935089133 0.935522441 1.068384158 1.098311500 1.286223713</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.7207724" y3="-0.93865716" z3="1.44932929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00290638" y3="-0.17103903" z3="2.19034878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.50750188" y3="-0.95861796" z3="0.68091651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.78733688" y3="-0.60547901" z3="0.9579907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.53979859" y3="-2.31263265" z3="2.09076415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36873329" y3="-3.06219595" z3="1.29756936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.47758771" y3="-2.61164788" z3="2.5901044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38789846" y3="-2.4026337" z3="3.09397056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43482726" y3="-2.17137177" z3="2.58853712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30866358" y3="-3.4376977" z3="3.46857195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55242214" y3="-1.47353334" z3="4.30319524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55354634" y3="-1.64346597" z3="4.7350544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48674385" y3="-0.41441666" z3="4.00064856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54469006" y3="-1.75871405" z3="5.38624335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.50257684" y3="-1.05670092" z3="6.72762791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.93338249" y3="-1.79852048" z3="6.1368661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70084895" y3="-1.55735399" z3="7.69223547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64146272" y3="0.19404357" z3="6.92917637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26269575" y3="1.01752849" z3="7.32925812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28118963" y3="0.54086595" z3="5.94294997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.55267973" y3="-0.01582548" z3="7.86406615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2369291" y3="0.8483051" z3="7.77213752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12983602" y3="-0.90047864" z3="7.53223155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.17018725" y3="-0.18085491" z3="9.33729842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50246528" y3="-1.04908824" z3="9.45845505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.41285787" y3="0.70466561" z3="9.65521513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.37559063" y3="-0.35150428" z3="10.25841354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.05227329" y3="0.51972173" z3="10.19654762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.06347885" y3="-0.46221123" z3="11.3112704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96020168" y3="-1.24808309" z3="9.98617761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5031764" y3="-2.96852096" z3="5.83932754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.6374225" y3="-2.84025966" z3="6.96361147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81258684" y3="-0.75778484" z3="6.02623502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92726278" y3="0.25141152" z3="5.61378129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.71230052" y3="2.6403042" z3="9.07295423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28510922" y3="2.50868439" z3="10.00800719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.92723917" y3="3.65010094" z3="8.68442298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.63876956" y3="2.59959119" z3="9.33117073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06626238" y3="1.56379259" z3="8.05038033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1352522" y3="1.6444179" z3="7.77887934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.49860012" y3="1.74612919" z3="7.12186824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.77883681" y3="0.1593678" z3="8.56962318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.36359643" y3="-0.0124348" z3="9.49506989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.72354769" y3="0.0443566" z3="8.86892661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16702255" y3="-0.98724779" z3="7.66380974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.90337635" y3="-2.17121918" z3="8.04926806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.10739067" y3="-0.81375818" z3="7.09484468">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7208,-.9387,1.4493;-6.0029,-.171,2.1903;-6.5075,-.9586,.6809;-4.7873,-.6055,.958;-5.5398,-2.3126,2.0908;-5.3687,-3.0622,1.2976;-6.4776,-2.6116,2.5901;-4.3879,-2.4026,3.094;-3.4348,-2.1714,2.5885;-4.3087,-3.4377,3.4686;-4.5524,-1.4735,4.3032;-5.5535,-1.6435,4.7351;-4.4867,-.4144,4.0006;-3.5447,-1.7587,5.3862;-1.5026,-1.0567,6.7276;-.9334,-1.7985,6.1369;-1.7008,-1.5574,7.6922;-.6415,.194,6.9292;-1.2627,1.0175,7.3293;-.2812,.5409,5.9429;.5527,-.0158,7.8641;1.2369,.8483,7.7721;1.1298,-.9005,7.5322;.1702,-.1809,9.3373;-.5025,-1.0491,9.4585;-.4129,.7047,9.6552;1.3756,-.3515,10.2584;2.0523,.5197,10.1965;1.0635,-.4622,11.3113;1.9602,-1.2481,9.9862;-3.5032,-2.9685,5.8393;-3.6374,-2.8403,6.9636;-2.8126,-.7578,6.0262;-2.9273,.2514,5.6138;-3.7123,2.6403,9.073;-4.2851,2.5087,10.008;-3.9272,3.6501,8.6844;-2.6388,2.5996,9.3312;-4.0663,1.5638,8.0504;-5.1353,1.6444,7.7789;-3.4986,1.7461,7.1219;-3.7788,.1594,8.5696;-4.3636,-.0124,9.4951;-2.7235,.0444,8.8689;-4.167,-.9872,7.6638;-3.9034,-2.1712,8.0493;-5.1074,-.8138,7.0948;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263775651365</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">0.006993891662 0.001146682006 0.025402704961 0.008421704838</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829527 -0.003243815 0.000113144 0.000165205 0.000242941 0.000370803 0.000551801 0.000813420 0.001257718 0.002094052 0.002496203 0.002884150 0.003173281 0.003600529 0.004582210 0.005360481 0.006505369 0.007253866 0.008598037 0.008696638 0.010664390 0.011064811 0.013043355 0.014462723 0.017912295 0.020124589 0.021414913 0.023437650 0.026296454 0.029193334 0.030053270 0.035069938 0.039030027 0.039476879 0.041116699 0.043500276 0.043979023 0.045800087 0.047423138 0.050335844 0.051002051 0.052214479 0.052332007 0.053069438 0.055104402 0.056862290 0.060527332 0.061614027 0.066009933 0.066382853 0.069097976 0.071670133 0.072760778 0.075391949 0.077511130 0.078771116 0.080015135 0.081153699 0.082301797 0.087718550 0.092197505 0.093957279 0.105529963 0.107496955 0.110104921 0.112236219 0.115047254 0.116243235 0.117352411 0.117916535 0.123521683 0.131431101 0.134323243 0.137076030 0.141019180 0.145297263 0.149853711 0.154482983 0.157744477 0.158301119 0.173272669 0.183687644 0.184917296 0.188568006 0.197338056 0.199464238 0.205856346 0.218817962 0.224882994 0.235863265 0.253440493 0.281178699 0.297903604 0.314224768 0.352157965 0.365184316 0.389869208 0.422487821 0.488090326 0.540877738 0.553835191 0.591659096 0.608860452 0.616271681 0.658734401 0.716240908 0.752893329 0.764062150 0.767995530 0.771768794 0.779671240 0.780640059 0.790114034 0.791324866 0.797400198 0.807919539 0.814105886 0.825364882 0.826773613 0.835834262 0.844187040 0.851898218 0.856668746 0.878030964 0.901976889 0.904812519 0.912436367 0.913095649 0.914831009 0.923201137 0.935310169 0.937454394 1.068504804 1.098332980 1.286279036</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.72741213" y3="-0.94254984" z3="1.45023632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.9958442" y3="-0.16709311" z3="2.19281692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.53198361" y3="-0.96349676" z3="0.69163639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.79797818" y3="-0.61624692" z3="0.94871925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.55181207" y3="-2.31577611" z3="2.09744959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38805058" y3="-3.06948479" z3="1.30776646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.49113405" y3="-2.60500986" z3="2.61182605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39418804" y3="-2.40596526" z3="3.09429945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43831066" y3="-2.18764465" z3="2.57342222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31789584" y3="-3.43899866" z3="3.47165634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54168891" y3="-1.46766122" z3="4.29886486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55115837" y3="-1.61806327" z3="4.7492563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47277957" y3="-0.4111613" z3="3.99590652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53250797" y3="-1.75460784" z3="5.37972326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.49260888" y3="-1.0513358" z3="6.72191049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.92104451" y3="-1.78844545" z3="6.12738754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69058605" y3="-1.5579932" z3="7.68368513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.63513249" y3="0.20060824" z3="6.93086242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25947329" y3="1.02196032" z3="7.33027641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.27109191" y3="0.55086478" z3="5.94759331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.55434707" y3="-0.01119326" z3="7.87066243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.24008923" y3="0.85203347" z3="7.78281249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13141251" y3="-0.89629363" z3="7.540387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.16492401" y3="-0.1774525" z3="9.34164636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51539618" y3="-1.0403859" z3="9.45761748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.41175124" y3="0.71197463" z3="9.65991928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36474505" y3="-0.36129823" z3="10.26676858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.05008754" y3="0.5033904" z3="10.20920215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.04787883" y3="-0.47083533" z3="11.31780614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94121418" y3="-1.26318371" z3="9.99518529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49052076" y3="-2.96474538" z3="5.83074095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.62349053" y3="-2.83982317" z3="6.95553692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8029085" y3="-0.75325371" z3="6.02148221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92006585" y3="0.25599754" z3="5.61040447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.7174359" y3="2.6388876" z3="9.06866032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28845023" y3="2.50399762" z3="10.00433814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.93823083" y3="3.64756343" z3="8.68056076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.643384" y3="2.60389697" z3="9.32551546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06685829" y3="1.56081961" z3="8.04627654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.13619707" y3="1.63683192" z3="7.77483176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50002162" y3="1.74557511" z3="7.11776653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.77369965" y3="0.15753376" z3="8.56526336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.35818157" y3="-0.01700411" z3="9.49033628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.71811067" y3="0.04651018" z3="8.86496706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15717176" y3="-0.9897454" z3="7.65856151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.88930935" y3="-2.17307053" z3="8.04273738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.09831712" y3="-0.81928943" z3="7.09006976">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7274,-.9425,1.4502;-5.9958,-.1671,2.1928;-6.532,-.9635,.6916;-4.798,-.6162,.9487;-5.5518,-2.3158,2.0974;-5.3881,-3.0695,1.3078;-6.4911,-2.605,2.6118;-4.3942,-2.406,3.0943;-3.4383,-2.1876,2.5734;-4.3179,-3.439,3.4717;-4.5417,-1.4677,4.2989;-5.5512,-1.6181,4.7493;-4.4728,-.4112,3.9959;-3.5325,-1.7546,5.3797;-1.4926,-1.0513,6.7219;-.921,-1.7884,6.1274;-1.6906,-1.558,7.6837;-.6351,.2006,6.9309;-1.2595,1.022,7.3303;-.2711,.5509,5.9476;.5543,-.0112,7.8707;1.2401,.852,7.7828;1.1314,-.8963,7.5404;.1649,-.1775,9.3416;-.5154,-1.0404,9.4576;-.4118,.712,9.6599;1.3647,-.3613,10.2668;2.0501,.5034,10.2092;1.0479,-.4708,11.3178;1.9412,-1.2632,9.9952;-3.4905,-2.9647,5.8307;-3.6235,-2.8398,6.9555;-2.8029,-.7533,6.0215;-2.9201,.256,5.6104;-3.7174,2.6389,9.0687;-4.2885,2.504,10.0043;-3.9382,3.6476,8.6806;-2.6434,2.6039,9.3255;-4.0669,1.5608,8.0463;-5.1362,1.6368,7.7748;-3.5,1.7456,7.1178;-3.7737,.1575,8.5653;-4.3582,-.017,9.4903;-2.7181,.0465,8.865;-4.1572,-.9897,7.6586;-3.8893,-2.1731,8.0427;-5.0983,-.8193,7.0901;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263723038469</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">0.008345296509 0.001284956038 0.023928931475 0.008420182208</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123828637 -0.003703823 0.000100061 0.000178303 0.000231493 0.000358955 0.000554723 0.000814237 0.001325783 0.002098248 0.002509896 0.002883828 0.003188708 0.003600573 0.004597970 0.005361887 0.006504873 0.007254607 0.008595176 0.008730451 0.010720296 0.011091170 0.013291286 0.014460316 0.017913842 0.020129259 0.021416317 0.023512857 0.026346457 0.029193502 0.030053385 0.035070985 0.039031151 0.039477981 0.041121032 0.043505706 0.044185585 0.045942107 0.047420260 0.050341736 0.051000954 0.052218245 0.052358006 0.053069301 0.055103084 0.056869757 0.060649203 0.061649298 0.066008026 0.066403457 0.069106820 0.072503213 0.073066484 0.075387222 0.077510808 0.078789142 0.080352685 0.082031579 0.082986058 0.087746855 0.092198457 0.093957442 0.105592983 0.107778573 0.110216170 0.112244888 0.115517842 0.116250036 0.117906660 0.118234365 0.123677948 0.131431313 0.134325906 0.137249878 0.141021033 0.145305153 0.149852847 0.154483433 0.157849361 0.158300003 0.174429070 0.183806891 0.184937187 0.188578136 0.197341277 0.199515471 0.205855493 0.219172476 0.225104391 0.236460236 0.253431535 0.281232173 0.297917770 0.314422217 0.352156586 0.365398159 0.389869398 0.422766355 0.488466199 0.540979732 0.553839843 0.591709442 0.608865067 0.616271140 0.658956890 0.716666208 0.752977254 0.766248089 0.767999009 0.771789972 0.779674405 0.780640039 0.790319645 0.791324741 0.797401057 0.807921055 0.814148435 0.825365006 0.826776346 0.836716835 0.845368644 0.851898795 0.856770886 0.878031427 0.901977107 0.904858535 0.912524677 0.914415245 0.915036714 0.923257391 0.935324406 0.941813956 1.068757217 1.098368731 1.286285170</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.74146832" y3="-0.94526568" z3="1.45668195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00876785" y3="-0.17421397" z3="2.19512768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.54647313" y3="-0.96678255" z3="0.70231837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.81431959" y3="-0.62245413" z3="0.94996516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.56348479" y3="-2.31533977" z3="2.107356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.41197951" y3="-3.07615079" z3="1.31722614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.49754909" y3="-2.60175264" z3="2.62351619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39607552" y3="-2.40649612" z3="3.09451099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.44757869" y3="-2.1900473" z3="2.57538757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32189653" y3="-3.43867936" z3="3.47576021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.53611369" y3="-1.46383193" z3="4.29712137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53334382" y3="-1.61966374" z3="4.73895849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46443282" y3="-0.40852278" z3="3.98548396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52320379" y3="-1.74990228" z3="5.37412573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.48238505" y3="-1.04544192" z3="6.71555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.9077577" y3="-1.77747606" z3="6.11768056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67929034" y3="-1.55761944" z3="7.67446752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62803781" y3="0.20743688" z3="6.93267503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25508745" y3="1.02664869" z3="7.33217777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25944888" y3="0.56181313" z3="5.95244807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.55706368" y3="-0.00739689" z3="7.87777755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.24576082" y3="0.85390235" z3="7.79387096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13330913" y3="-0.89398158" z3="7.54972791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.16010185" y3="-0.17368793" z3="9.34693165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53082373" y3="-1.02897594" z3="9.45792781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.40748571" y3="0.72160293" z3="9.66567687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35453579" y3="-0.37529811" z3="10.27601815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.05206934" y3="0.47993787" z3="10.22179609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.03207692" y3="-0.48219798" z3="11.32599299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91940401" y3="-1.28490474" z3="10.00499806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.47692022" y3="-2.96082228" z3="5.8230988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60936112" y3="-2.83748322" z3="6.94855367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79353473" y3="-0.74832093" z3="6.01596442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91208736" y3="0.26179735" z3="5.6070612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.7239" y3="2.63999678" z3="9.06295239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29371484" y3="2.50188806" z3="9.99882754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.95121228" y3="3.64706525" z3="8.67444431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.64956407" y3="2.61193098" z3="9.31936398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06702498" y3="1.55941277" z3="8.04114996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.13649418" y3="1.62980519" z3="7.76872103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50034713" y3="1.74641147" z3="7.11301271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.76768985" y3="0.1576909" z3="8.56084593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.35191773" y3="-0.0192774" z3="9.48562475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.71183845" y3="0.05116545" z3="8.86107136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.14648971" y3="-0.99059788" z3="7.65361638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.87449371" y3="-2.1733081" z3="8.03679746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.08821138" y3="-0.82327535" z3="7.08498911">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7415,-.9453,1.4567;-6.0088,-.1742,2.1951;-6.5465,-.9668,.7023;-4.8143,-.6225,.95;-5.5635,-2.3153,2.1074;-5.412,-3.0762,1.3172;-6.4975,-2.6018,2.6235;-4.3961,-2.4065,3.0945;-3.4476,-2.19,2.5754;-4.3219,-3.4387,3.4758;-4.5361,-1.4638,4.2971;-5.5333,-1.6197,4.739;-4.4644,-.4085,3.9855;-3.5232,-1.7499,5.3741;-1.4824,-1.0454,6.7156;-.9078,-1.7775,6.1177;-1.6793,-1.5576,7.6745;-.628,.2074,6.9327;-1.2551,1.0266,7.3322;-.2594,.5618,5.9524;.5571,-.0074,7.8778;1.2458,.8539,7.7939;1.1333,-.894,7.5497;.1601,-.1737,9.3469;-.5308,-1.029,9.4579;-.4075,.7216,9.6657;1.3545,-.3753,10.276;2.0521,.4799,10.2218;1.0321,-.4822,11.326;1.9194,-1.2849,10.005;-3.4769,-2.9608,5.8231;-3.6094,-2.8375,6.9486;-2.7935,-.7483,6.016;-2.9121,.2618,5.6071;-3.7239,2.64,9.063;-4.2937,2.5019,9.9988;-3.9512,3.6471,8.6744;-2.6496,2.6119,9.3194;-4.067,1.5594,8.0411;-5.1365,1.6298,7.7687;-3.5003,1.7464,7.113;-3.7677,.1577,8.5608;-4.3519,-.0193,9.4856;-2.7118,.0512,8.8611;-4.1465,-.9906,7.6536;-3.8745,-2.1733,8.0368;-5.0882,-.8233,7.085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263684085563</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">0.008090773898 0.001335091473 0.028997218133 0.008421951625</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123827372 -0.003880587 0.000098322 0.000158535 0.000223367 0.000350730 0.000554676 0.000814677 0.001328256 0.002099419 0.002510248 0.002884512 0.003186999 0.003601623 0.004600362 0.005365319 0.006506561 0.007254276 0.008594477 0.008726255 0.010722351 0.011099085 0.013289507 0.014477386 0.017918066 0.020157359 0.021420060 0.023625419 0.026409047 0.029193855 0.030058347 0.035070594 0.039031006 0.039478290 0.041124384 0.043511564 0.044289536 0.046326704 0.047498947 0.050340912 0.050999860 0.052218677 0.052429687 0.053069275 0.055101408 0.056868287 0.060718791 0.061645997 0.066006478 0.066420968 0.069105210 0.072651062 0.073844013 0.075393019 0.077513517 0.078800619 0.080353820 0.082141193 0.084792412 0.087986545 0.092203460 0.093958986 0.105621749 0.107871926 0.110595440 0.112249802 0.115771867 0.116265382 0.117910928 0.119309111 0.123816611 0.131463344 0.134325944 0.138278525 0.141039815 0.145452090 0.149863170 0.154483730 0.157842463 0.158297508 0.175333337 0.183906649 0.184983187 0.188590878 0.197345630 0.199545159 0.205856783 0.219404253 0.225209087 0.236824542 0.253532007 0.281242222 0.297943698 0.314525003 0.352237806 0.365471829 0.389869405 0.422984164 0.489214846 0.541216629 0.553847007 0.591768906 0.608867294 0.616271458 0.659040840 0.717529624 0.753051972 0.767962274 0.768919936 0.771839942 0.779676057 0.780640836 0.790841302 0.791325238 0.797401648 0.807920952 0.814196288 0.825364971 0.826780972 0.839473598 0.846304304 0.851903449 0.857005189 0.878031065 0.901987366 0.904962159 0.912590603 0.914461280 0.915064585 0.923301901 0.935341136 0.946308207 1.068983302 1.098385847 1.286283722</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.75529232" y3="-0.95257607" z3="1.46052161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.01270307" y3="-0.16928522" z3="2.20087457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.55984655" y3="-0.9732711" z3="0.70864418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.83015554" y3="-0.631886" z3="0.94918231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.57228389" y3="-2.32107118" z3="2.11310666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.41935732" y3="-3.0758255" z3="1.32662843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.5038678" y3="-2.60573037" z3="2.63992689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.40149741" y3="-2.40696966" z3="3.09497364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45334212" y3="-2.19455946" z3="2.55904922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32195348" y3="-3.4364087" z3="3.48103728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52910177" y3="-1.46249101" z3="4.29394486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53386081" y3="-1.60489818" z3="4.75507177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45883045" y3="-0.40914652" z3="3.98361925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51141817" y3="-1.74679413" z3="5.36880617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47309419" y3="-1.03859733" z3="6.70994409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.89594739" y3="-1.76621736" z3="6.10940265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66974918" y3="-1.55572211" z3="7.66615561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62138988" y3="0.21464298" z3="6.93490535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25079793" y3="1.03167716" z3="7.335189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24909952" y3="0.5734302" z3="5.95757668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.56009053" y3="-0.00453881" z3="7.88397571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25223303" y3="0.85434273" z3="7.80344872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13417667" y3="-0.89269727" z3="7.55657213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.15818403" y3="-0.17152798" z3="9.35172883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54369636" y3="-1.01843363" z3="9.45821277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39835286" y3="0.72979998" z3="9.67306558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34797309" y3="-0.39314143" z3="10.28242998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.05946122" y3="0.45094065" z3="10.23089157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.02232696" y3="-0.49667686" z3="11.3316691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89874316" y3="-1.31137407" z3="10.01079564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46152499" y3="-2.95750083" z3="5.81746788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.59345246" y3="-2.83480849" z3="6.94392351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78475104" y3="-0.74324427" z3="6.01075525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90612802" y3="0.26642822" z3="5.60208868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.73551349" y3="2.64288172" z3="9.05702866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30602695" y3="2.50152945" z3="9.99195719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.96908331" y3="3.64813965" z3="8.66745608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.66149176" y3="2.62253895" z3="9.31538817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.06961319" y3="1.55938586" z3="8.03510833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.13874751" y3="1.62351547" z3="7.75977257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50150382" y3="1.74895975" z3="7.10834882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.76406584" y3="0.15938425" z3="8.55602904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.34823708" y3="-0.01983803" z3="9.48044863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70813035" y3="0.05800933" z3="8.85730842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.13711041" y3="-0.99078606" z3="7.64870936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.85991425" y3="-2.17251762" z3="8.03167067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.07974024" y3="-0.82773386" z3="7.08054033">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7553,-.9526,1.4605;-6.0127,-.1693,2.2009;-6.5598,-.9733,.7086;-4.8302,-.6319,.9492;-5.5723,-2.3211,2.1131;-5.4194,-3.0758,1.3266;-6.5039,-2.6057,2.6399;-4.4015,-2.407,3.095;-3.4533,-2.1946,2.559;-4.322,-3.4364,3.481;-4.5291,-1.4625,4.2939;-5.5339,-1.6049,4.7551;-4.4588,-.4091,3.9836;-3.5114,-1.7468,5.3688;-1.4731,-1.0386,6.7099;-.8959,-1.7662,6.1094;-1.6697,-1.5557,7.6662;-.6214,.2146,6.9349;-1.2508,1.0317,7.3352;-.2491,.5734,5.9576;.5601,-.0045,7.884;1.2522,.8543,7.8034;1.1342,-.8927,7.5566;.1582,-.1715,9.3517;-.5437,-1.0184,9.4582;-.3984,.7298,9.6731;1.348,-.3931,10.2824;2.0595,.4509,10.2309;1.0223,-.4967,11.3317;1.8987,-1.3114,10.0108;-3.4615,-2.9575,5.8175;-3.5935,-2.8348,6.9439;-2.7848,-.7432,6.0108;-2.9061,.2664,5.6021;-3.7355,2.6429,9.057;-4.306,2.5015,9.992;-3.9691,3.6481,8.6675;-2.6615,2.6225,9.3154;-4.0696,1.5594,8.0351;-5.1387,1.6235,7.7598;-3.5015,1.749,7.1083;-3.7641,.1594,8.556;-4.3482,-.0198,9.4804;-2.7081,.058,8.8573;-4.1371,-.9908,7.6487;-3.8599,-2.1725,8.0317;-5.0797,-.8277,7.0805;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263637310896</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">0.008635445301 0.001439756763 0.031337631423 0.008420206211</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123826843 -0.004394179 0.000079517 0.000177727 0.000222671 0.000355201 0.000555787 0.000814535 0.001367884 0.002099389 0.002512327 0.002884899 0.003188097 0.003603716 0.004688516 0.005364644 0.006504574 0.007254472 0.008594300 0.008769168 0.010744493 0.011101077 0.013393015 0.014523869 0.017915411 0.020223239 0.021428189 0.023706160 0.026445465 0.029193943 0.030057941 0.035071180 0.039031030 0.039479214 0.041130223 0.043541505 0.044322063 0.046650999 0.047684097 0.050342306 0.051000949 0.052217233 0.052440574 0.053069204 0.055101536 0.056871164 0.060738769 0.061734956 0.066004946 0.066421571 0.069107973 0.072680573 0.074104683 0.075441460 0.077512394 0.078807774 0.080352762 0.082140125 0.085622553 0.088527680 0.092201792 0.093961344 0.105622154 0.107868699 0.111427498 0.112277592 0.115914450 0.116303219 0.117910962 0.120115804 0.123916941 0.131497124 0.134358956 0.140171079 0.141186962 0.145878714 0.149876201 0.154485871 0.157852501 0.158304638 0.176468063 0.184101724 0.185039224 0.188605613 0.197423522 0.199557615 0.205856245 0.219457983 0.225230466 0.236803894 0.253810618 0.281271646 0.297958560 0.314537537 0.352406153 0.365470532 0.389869551 0.423054119 0.489604093 0.541417332 0.553851406 0.591808670 0.608868164 0.616273212 0.659061748 0.718772466 0.753090131 0.767987989 0.770788634 0.772050322 0.779683035 0.780641545 0.791321176 0.792153691 0.797401797 0.807925524 0.814680704 0.825375923 0.826792695 0.842700715 0.847764546 0.851957578 0.857173128 0.878038264 0.901987993 0.904988118 0.912773861 0.914471303 0.915153679 0.923397373 0.935341395 0.950934390 1.069127848 1.098398337 1.286281771</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.75893724" y3="-0.95368294" z3="1.46503977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.01669454" y3="-0.1791661" z3="2.20283089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.58003098" y3="-0.9825182" z3="0.7219558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.83741198" y3="-0.63468589" z3="0.93985276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.57589247" y3="-2.32102579" z3="2.12269793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.43467177" y3="-3.08983488" z3="1.33525843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.50483169" y3="-2.60332915" z3="2.65164147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39974874" y3="-2.40889608" z3="3.0976125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4559153" y3="-2.19924027" z3="2.56460172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32476733" y3="-3.4390761" z3="3.48563628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52400462" y3="-1.45428084" z3="4.29548918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52163824" y3="-1.5975415" z3="4.74936903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44498337" y3="-0.39933931" z3="3.97545462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50462388" y3="-1.74035949" z3="5.3668169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.4662385" y3="-1.03157292" z3="6.70799932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.88706929" y3="-1.75541928" z3="6.10463466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66282646" y3="-1.55331148" z3="7.66191135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61629573" y3="0.22170225" z3="6.93941078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24606593" y3="1.03679884" z3="7.34260564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24319991" y3="0.58505733" z3="5.96444463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.56384424" y3="-0.00294898" z3="7.88812544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25895115" y3="0.85379272" z3="7.81037811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13456604" y3="-0.89219531" z3="7.55833094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.16109653" y3="-0.17305952" z3="9.35503053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55044633" y3="-1.012447" z3="9.45721422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38432972" y3="0.73293718" z3="9.68188559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.34858481" y3="-0.41389896" z3="10.28306971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.07215669" y3="0.41960302" z3="10.23231079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.02339607" y3="-0.51475367" z3="11.33233004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8846404" y3="-1.33970363" z3="10.00818387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45159744" y3="-2.95210705" z3="5.81308394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.5820308" y3="-2.83171166" z3="6.94012002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77804689" y3="-0.73673567" z3="6.00920249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90092579" y3="0.27344671" z3="5.60177973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.75349551" y3="2.64734052" z3="9.05173358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32759981" y3="2.50296914" z3="9.98400528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.9918258" y3="3.65068931" z3="8.66023087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.68064947" y3="2.63441825" z3="9.31528967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.07556209" y3="1.56084864" z3="8.02905531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14367968" y3="1.61816349" z3="7.74820392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.5038417" y3="1.75326092" z3="7.10506146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.76423912" y3="0.16303837" z3="8.55240085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.3494513" y3="-0.01781781" z3="9.47585166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.70837213" y3="0.06692357" z3="8.85558926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.13057631" y3="-0.98962832" z3="7.64562855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.84846193" y3="-2.16996478" z3="8.0292306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.07374014" y3="-0.83140046" z3="7.07676173">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7589,-.9537,1.465;-6.0167,-.1792,2.2028;-6.58,-.9825,.722;-4.8374,-.6347,.9399;-5.5759,-2.321,2.1227;-5.4347,-3.0898,1.3353;-6.5048,-2.6033,2.6516;-4.3997,-2.4089,3.0976;-3.4559,-2.1992,2.5646;-4.3248,-3.4391,3.4856;-4.524,-1.4543,4.2955;-5.5216,-1.5975,4.7494;-4.445,-.3993,3.9755;-3.5046,-1.7404,5.3668;-1.4662,-1.0316,6.708;-.8871,-1.7554,6.1046;-1.6628,-1.5533,7.6619;-.6163,.2217,6.9394;-1.2461,1.0368,7.3426;-.2432,.5851,5.9644;.5638,-.0029,7.8881;1.259,.8538,7.8104;1.1346,-.8922,7.5583;.1611,-.1731,9.355;-.5504,-1.0124,9.4572;-.3843,.7329,9.6819;1.3486,-.4139,10.2831;2.0722,.4196,10.2323;1.0234,-.5148,11.3323;1.8846,-1.3397,10.0082;-3.4516,-2.9521,5.8131;-3.582,-2.8317,6.9401;-2.778,-.7367,6.0092;-2.9009,.2734,5.6018;-3.7535,2.6473,9.0517;-4.3276,2.503,9.984;-3.9918,3.6507,8.6602;-2.6806,2.6344,9.3153;-4.0756,1.5608,8.0291;-5.1437,1.6182,7.7482;-3.5038,1.7533,7.1051;-3.7642,.163,8.5524;-4.3495,-.0178,9.4759;-2.7084,.0669,8.8556;-4.1306,-.9896,7.6456;-3.8485,-2.17,8.0292;-5.0737,-.8314,7.0768;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263595106782</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">0.008275925396 0.001552227840 0.031980631672 0.008421142115</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123826223 -0.004799854 0.000079703 0.000168718 0.000258305 0.000354721 0.000555255 0.000814635 0.001388990 0.002107037 0.002513726 0.002884265 0.003192897 0.003605659 0.004769797 0.005363672 0.006507398 0.007260856 0.008608624 0.008904588 0.010826431 0.011173805 0.013817164 0.014566206 0.017926934 0.020234398 0.021427300 0.023694136 0.026438150 0.029193886 0.030058355 0.035072891 0.039031147 0.039478996 0.041137189 0.043655836 0.044323543 0.046741821 0.047764019 0.050342561 0.051000067 0.052217135 0.052440007 0.053069504 0.055102198 0.056870032 0.060740341 0.062002315 0.066002434 0.066421236 0.069111914 0.072681905 0.074099269 0.075437794 0.077512520 0.078817355 0.080346693 0.082140589 0.085793585 0.088706111 0.092209574 0.093964218 0.105626833 0.108010679 0.112194675 0.112692602 0.115990765 0.116375392 0.117911149 0.120608185 0.124041063 0.131499377 0.134534581 0.140869771 0.142562518 0.146792950 0.149909801 0.154486239 0.157879632 0.158315500 0.178107742 0.184332163 0.185274017 0.188612819 0.197734681 0.199588402 0.205874969 0.219458290 0.225242773 0.236976037 0.254388632 0.281572113 0.297969658 0.314554367 0.352519271 0.365507338 0.389870261 0.423051814 0.489713226 0.541443980 0.553851418 0.591823692 0.608868135 0.616320995 0.659061016 0.719965378 0.753101342 0.767989437 0.771072618 0.772205688 0.779683706 0.780641377 0.791322827 0.794457114 0.797406221 0.807937869 0.815775786 0.825377153 0.826800432 0.844972427 0.851291694 0.852942486 0.857827350 0.878053108 0.901990679 0.904989872 0.912789188 0.914610291 0.915492839 0.923433726 0.935342885 0.955069826 1.069163104 1.098421261 1.286282965</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.77150293" y3="-0.96435759" z3="1.46767656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02745064" y3="-0.17901131" z3="2.20630998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.5773465" y3="-0.98950077" z3="0.72105856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.852482" y3="-0.64076606" z3="0.95433644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.57936943" y3="-2.32860546" z3="2.12596938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.43340861" y3="-3.08770427" z3="1.34172209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.50635641" y3="-2.61151318" z3="2.66531248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3967379" y3="-2.405311" z3="3.09770734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45368624" y3="-2.19464307" z3="2.55698657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.31468891" y3="-3.43298227" z3="3.48811283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51719808" y3="-1.45448665" z3="4.29208451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51696442" y3="-1.59655866" z3="4.75229694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44925501" y3="-0.4039278" z3="3.97822583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49799786" y3="-1.73564421" z3="5.36547964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.4618668" y3="-1.02525822" z3="6.70806552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.88156267" y3="-1.74771228" z3="6.10441827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.65911299" y3="-1.54851765" z3="7.66074527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61178435" y3="0.22702723" z3="6.94348761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24083264" y3="1.04052108" z3="7.35136708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.23902323" y3="0.59484672" z3="5.96985611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.56932665" y3="-0.00357117" z3="7.8901854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.26717817" y3="0.85122064" z3="7.81466151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1371766" y3="-0.89350147" z3="7.5566341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.16747932" y3="-0.17756557" z3="9.3571329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55294493" y3="-1.00985536" z3="9.4561978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.36802255" y3="0.732349" z3="9.68980822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.35451969" y3="-0.43642637" z3="10.28185393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.08926666" y3="0.38762239" z3="10.23146813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.03009544" y3="-0.53603315" z3="11.33206299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87790492" y3="-1.36839845" z3="10.00306688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44458592" y3="-2.94640937" z3="5.81310524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57497857" y3="-2.82580067" z3="6.93998577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77334071" y3="-0.73073508" z3="6.0081007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89638759" y3="0.27958849" z3="5.60121009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77444383" y3="2.65454679" z3="9.04624062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35582394" y3="2.5080042" z3="9.97366504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01519053" y3="3.65592954" z3="8.65144259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70389022" y3="2.64826697" z3="9.3190249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0814873" y3="1.56500831" z3="8.02218154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14773339" y3="1.61543148" z3="7.73284997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50361545" y3="1.7599492" z3="7.1025375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.76612742" y3="0.16947717" z3="8.549086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.35313854" y3="-0.01167969" z3="9.47133377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.71057002" y3="0.07737307" z3="8.85491684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.12720058" y3="-0.98564763" z3="7.64341513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.84213899" y3="-2.16461127" z3="8.02869804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.07018338" y3="-0.83108932" z3="7.07326719">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7715,-.9644,1.4677;-6.0275,-.179,2.2063;-6.5773,-.9895,.7211;-4.8525,-.6408,.9543;-5.5794,-2.3286,2.126;-5.4334,-3.0877,1.3417;-6.5064,-2.6115,2.6653;-4.3967,-2.4053,3.0977;-3.4537,-2.1946,2.557;-4.3147,-3.433,3.4881;-4.5172,-1.4545,4.2921;-5.517,-1.5966,4.7523;-4.4493,-.4039,3.9782;-3.498,-1.7356,5.3655;-1.4619,-1.0253,6.7081;-.8816,-1.7477,6.1044;-1.6591,-1.5485,7.6607;-.6118,.227,6.9435;-1.2408,1.0405,7.3514;-.239,.5948,5.9699;.5693,-.0036,7.8902;1.2672,.8512,7.8147;1.1372,-.8935,7.5566;.1675,-.1776,9.3571;-.5529,-1.0099,9.4562;-.368,.7323,9.6898;1.3545,-.4364,10.2819;2.0893,.3876,10.2315;1.0301,-.536,11.3321;1.8779,-1.3684,10.0031;-3.4446,-2.9464,5.8131;-3.575,-2.8258,6.94;-2.7733,-.7307,6.0081;-2.8964,.2796,5.6012;-3.7744,2.6545,9.0462;-4.3558,2.508,9.9737;-4.0152,3.6559,8.6514;-2.7039,2.6483,9.319;-4.0815,1.565,8.0222;-5.1477,1.6154,7.7328;-3.5036,1.7599,7.1025;-3.7661,.1695,8.5491;-4.3531,-.0117,9.4713;-2.7106,.0774,8.8549;-4.1272,-.9856,7.6434;-3.8421,-2.1646,8.0287;-5.0702,-.8311,7.0733;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263577527164</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">0.008874142627 0.001490352305 0.032604741895 0.008421444403</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123825702 -0.004775563 0.000071152 0.000177104 0.000253482 0.000374846 0.000556480 0.000815291 0.001400939 0.002105438 0.002514085 0.002884623 0.003192300 0.003607702 0.004808340 0.005365268 0.006511481 0.007266114 0.008651167 0.009001083 0.010852000 0.011279628 0.014282363 0.014606022 0.017927691 0.020233402 0.021427817 0.023733478 0.026482706 0.029194251 0.030061751 0.035072690 0.039032162 0.039479128 0.041158163 0.044036697 0.044324511 0.046733689 0.047757167 0.050342419 0.050999438 0.052215827 0.052488351 0.053069983 0.055103843 0.056891348 0.060741677 0.062164827 0.066003970 0.066420786 0.069114373 0.072683468 0.074101691 0.075439130 0.077512108 0.078816168 0.080347493 0.082141670 0.085783803 0.088692403 0.092207669 0.093963552 0.105657597 0.108321972 0.112230622 0.113810895 0.116041061 0.116485269 0.117912035 0.120912251 0.124319768 0.131755374 0.135154621 0.140914413 0.143547739 0.147809680 0.149937308 0.154487569 0.158005364 0.158340578 0.179778152 0.184685004 0.186234416 0.188629991 0.198335759 0.199611681 0.205917219 0.219556537 0.225276167 0.237297737 0.254658112 0.281945918 0.297968844 0.314591381 0.352516867 0.365631309 0.389872515 0.423108043 0.489754541 0.541461089 0.553851499 0.591891546 0.608870962 0.616369685 0.659075682 0.720373082 0.753101347 0.767993489 0.771080905 0.772216232 0.779683310 0.780641806 0.791324370 0.797396316 0.797918685 0.807961164 0.816702372 0.825380679 0.826804554 0.845394384 0.851721749 0.855882241 0.861313771 0.878052351 0.901996939 0.905123904 0.912789781 0.914642107 0.916299125 0.923516690 0.935368247 0.958721999 1.069172227 1.098439024 1.286317081</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.77100985" y3="-0.96329504" z3="1.47492588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03569761" y3="-0.19182067" z3="2.21257434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.59114549" y3="-0.99912153" z3="0.73089091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.85100785" y3="-0.63713096" z3="0.94640727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.57129416" y3="-2.32831374" z3="2.1296086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.42234135" y3="-3.09065055" z3="1.34262347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.49322045" y3="-2.62178255" z3="2.65672459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39251248" y3="-2.40518575" z3="3.10079212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45198257" y3="-2.18783269" z3="2.55845161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.30258021" y3="-3.43198976" z3="3.48961815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51847435" y3="-1.45326852" z3="4.29729489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51810255" y3="-1.59703592" z3="4.75775496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44515379" y3="-0.3986435" z3="3.97608457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49700024" y3="-1.73278548" z3="5.36927432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.46266599" y3="-1.02121605" z3="6.71149032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.88285518" y3="-1.74483304" z3="6.10877946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66134642" y3="-1.54374373" z3="7.66433845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61064637" y3="0.22944437" z3="6.94722748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23732804" y3="1.04241747" z3="7.35986623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24109126" y3="0.59951397" z3="5.97332002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57367883" y3="-0.00652087" z3="7.8888758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27286748" y3="0.84711947" z3="7.81374954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13859379" y3="-0.89616631" z3="7.54965815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.17712272" y3="-0.18530542" z3="9.3567823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54788953" y3="-1.01337291" z3="9.45496359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.35135968" y3="0.72616325" z3="9.6960322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.36630659" y3="-0.45619038" z3="10.27489419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.10679114" y3="0.36238558" z3="10.22421675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.04710205" y3="-0.55753047" z3="11.32618907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88141211" y3="-1.39069213" z3="9.99012729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.4409941" y3="-2.94345916" z3="5.81812156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57336582" y3="-2.82075377" z3="6.94510591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77331536" y3="-0.72650773" z3="6.01052036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89672456" y3="0.28290599" z3="5.60194527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79669311" y3="2.66323219" z3="9.0427614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.38842868" y3="2.51576854" z3="9.96358404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.03706058" y3="3.66297223" z3="8.64360374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72931838" y3="2.66186793" z3="9.32808678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.08753082" y3="1.57095286" z3="8.01677681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15114133" y3="1.61565209" z3="7.71668768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50141886" y3="1.76785451" z3="7.10268962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.77070245" y3="0.17734416" z3="8.5479211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.35938624" y3="-0.00255143" z3="9.46932229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.71552258" y3="0.08735503" z3="8.85590458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.12885312" y3="-0.98010326" z3="7.64410616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.84278827" y3="-2.1581036" z3="8.03188192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.07140906" y3="-0.82770545" z3="7.07279608">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" 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 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.771,-.9633,1.4749;-6.0357,-.1918,2.2126;-6.5911,-.9991,.7309;-4.851,-.6371,.9464;-5.5713,-2.3283,2.1296;-5.4223,-3.0907,1.3426;-6.4932,-2.6218,2.6567;-4.3925,-2.4052,3.1008;-3.452,-2.1878,2.5585;-4.3026,-3.432,3.4896;-4.5185,-1.4533,4.2973;-5.5181,-1.597,4.7578;-4.4452,-.3986,3.9761;-3.497,-1.7328,5.3693;-1.4627,-1.0212,6.7115;-.8829,-1.7448,6.1088;-1.6613,-1.5437,7.6643;-.6106,.2294,6.9472;-1.2373,1.0424,7.3599;-.2411,.5995,5.9733;.5737,-.0065,7.8889;1.2729,.8471,7.8137;1.1386,-.8962,7.5497;.1771,-.1853,9.3568;-.5479,-1.0134,9.455;-.3514,.7262,9.696;1.3663,-.4562,10.2749;2.1068,.3624,10.2242;1.0471,-.5575,11.3262;1.8814,-1.3907,9.9901;-3.441,-2.9435,5.8181;-3.5734,-2.8208,6.9451;-2.7733,-.7265,6.0105;-2.8967,.2829,5.6019;-3.7967,2.6632,9.0428;-4.3884,2.5158,9.9636;-4.0371,3.663,8.6436;-2.7293,2.6619,9.3281;-4.0875,1.571,8.0168;-5.1511,1.6157,7.7167;-3.5014,1.7679,7.1027;-3.7707,.1773,8.5479;-4.3594,-.0026,9.4693;-2.7155,.0874,8.8559;-4.1289,-.9801,7.6441;-3.8428,-2.1581,8.0319;-5.0714,-.8277,7.0728;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263575865576</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">0.009677979739 0.001521333260 0.031245095263 0.008421272094</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123826803 -0.005309322 0.000047835 0.000191211 0.000242262 0.000372435 0.000584040 0.000816803 0.001497695 0.002111902 0.002527965 0.002885065 0.003206152 0.003607555 0.004813694 0.005363943 0.006511045 0.007276213 0.008727221 0.009106063 0.010857325 0.011303888 0.014372876 0.014598570 0.017928906 0.020313971 0.021449521 0.023875735 0.026561849 0.029196134 0.030062057 0.035075010 0.039035341 0.039481184 0.041191120 0.044324234 0.044448896 0.046828033 0.047951711 0.050342901 0.051002667 0.052215027 0.052553001 0.053070154 0.055109752 0.056906812 0.060745890 0.062267921 0.066002575 0.066422820 0.069114566 0.072685865 0.074143115 0.075458249 0.077511602 0.078820711 0.080349715 0.082148064 0.086014135 0.088960898 0.092207577 0.093964201 0.105680283 0.108522871 0.112235736 0.114271959 0.116064072 0.116504793 0.117912513 0.121059358 0.124898475 0.132318113 0.136992762 0.140918227 0.144148738 0.148516510 0.150016779 0.154487772 0.158206912 0.158984100 0.180659374 0.184777809 0.187955973 0.188697918 0.198926675 0.199714811 0.205995381 0.219637645 0.225288975 0.237380036 0.254677728 0.282084086 0.297968677 0.314643307 0.352540386 0.365695640 0.389872645 0.423208880 0.489950796 0.541561967 0.553855900 0.592014482 0.608871695 0.616419514 0.659087529 0.720365900 0.753108025 0.767993660 0.771516433 0.773166911 0.779683259 0.780642826 0.791325364 0.797401864 0.802368122 0.808042922 0.816770923 0.825387891 0.826812024 0.845396727 0.851761108 0.856278071 0.867515467 0.878055476 0.901996743 0.905484566 0.912842070 0.914698560 0.917808241 0.923555261 0.935369897 0.960409908 1.069172355 1.098481342 1.286343840</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.76794572" y3="-0.97065419" z3="1.47010418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.0326618" y3="-0.1904732" z3="2.21336959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.57790567" y3="-1.00467968" z3="0.72449667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.85390671" y3="-0.63264016" z3="0.9588986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.56181939" y3="-2.33505118" z3="2.12609964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40926889" y3="-3.09601524" z3="1.33925703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.48876151" y3="-2.62797211" z3="2.66743878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38180932" y3="-2.40179627" z3="3.10035333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.44157656" y3="-2.17899313" z3="2.56715861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.2939327" y3="-3.43135473" z3="3.49196087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51722336" y3="-1.45019669" z3="4.29726465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51578692" y3="-1.60194267" z3="4.74930611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45060629" y3="-0.39697622" z3="3.98350109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50073087" y3="-1.72995807" z3="5.37326394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.46764862" y3="-1.01996623" z3="6.71779912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.88924077" y3="-1.74620046" z3="6.11654977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.66786026" y3="-1.54004563" z3="7.67179223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6129813" y3="0.22927746" z3="6.95070745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23601741" y3="1.04251234" z3="7.36826124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.24849505" y3="0.60016656" z3="5.97523819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57635203" y3="-0.01023006" z3="7.88451288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27538918" y3="0.84339595" z3="7.80841471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13870063" y3="-0.89895076" z3="7.53878848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.18833882" y3="-0.19435704" z3="9.35381982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53664547" y3="-1.02215948" z3="9.45276561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33707255" y3="0.7159995" z3="9.70020778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.38258152" y3="-0.46991646" z3="10.26298962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.12298079" y3="0.3482017" z3="10.21125892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.06995619" y3="-0.57554891" z3="11.31586401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89481285" y3="-1.40344415" z3="9.97073414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.44666307" y3="-2.94021548" z3="5.82332206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.57903589" y3="-2.81742298" z3="6.94955816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.77735965" y3="-0.72389693" z3="6.01562226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89939308" y3="0.28578643" z3="5.6066477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81676234" y3="2.67126691" z3="9.04213509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.41967377" y3="2.52404892" z3="9.95583442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.05432327" y3="3.66989029" z3="8.63840318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75297256" y3="2.67261679" z3="9.34071354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09280368" y3="1.57702471" z3="8.0141653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15341944" y3="1.61797752" z3="7.70293426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.49788894" y3="1.77532022" z3="7.10599885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.77694193" y3="0.18463352" z3="8.54929601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.36758865" y3="0.00682823" z3="9.46992162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.72224198" y3="0.09514652" z3="8.85946671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.13413003" y3="-0.97470016" z3="7.64714448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.84923272" y3="-2.15229381" z3="8.03703172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.07626789" y3="-0.82270421" z3="7.07497942">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7679,-.9707,1.4701;-6.0327,-.1905,2.2134;-6.5779,-1.0047,.7245;-4.8539,-.6326,.9589;-5.5618,-2.3351,2.1261;-5.4093,-3.096,1.3393;-6.4888,-2.628,2.6674;-4.3818,-2.4018,3.1004;-3.4416,-2.179,2.5672;-4.2939,-3.4314,3.492;-4.5172,-1.4502,4.2973;-5.5158,-1.6019,4.7493;-4.4506,-.397,3.9835;-3.5007,-1.73,5.3733;-1.4676,-1.02,6.7178;-.8892,-1.7462,6.1165;-1.6679,-1.54,7.6718;-.613,.2293,6.9507;-1.236,1.0425,7.3683;-.2485,.6002,5.9752;.5764,-.0102,7.8845;1.2754,.8434,7.8084;1.1387,-.899,7.5388;.1883,-.1944,9.3538;-.5366,-1.0222,9.4528;-.3371,.716,9.7002;1.3826,-.4699,10.263;2.123,.3482,10.2113;1.07,-.5755,11.3159;1.8948,-1.4034,9.9707;-3.4467,-2.9402,5.8233;-3.579,-2.8174,6.9496;-2.7774,-.7239,6.0156;-2.8994,.2858,5.6066;-3.8168,2.6713,9.0421;-4.4197,2.524,9.9558;-4.0543,3.6699,8.6384;-2.753,2.6726,9.3407;-4.0928,1.577,8.0142;-5.1534,1.618,7.7029;-3.4979,1.7753,7.106;-3.7769,.1846,8.5493;-4.3676,.0068,9.4699;-2.7222,.0951,8.8595;-4.1341,-.9747,7.6471;-3.8492,-2.1523,8.037;-5.0763,-.8227,7.075;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263587495170</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">0.009475732334 0.001603175985 0.024135251492 0.008421932704</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123828483 -0.005598063 0.000112416 0.000180003 0.000263488 0.000365337 0.000578132 0.000817826 0.001553818 0.002122194 0.002534563 0.002885430 0.003208157 0.003607524 0.004832146 0.005364671 0.006524466 0.007281178 0.008740211 0.009137596 0.010859073 0.011303169 0.014388698 0.014636625 0.017932592 0.020400253 0.021468400 0.023954160 0.026588914 0.029196997 0.030062451 0.035081593 0.039038039 0.039481425 0.041220226 0.044324719 0.044659061 0.046940344 0.048202017 0.050349407 0.051002503 0.052215680 0.052628588 0.053070527 0.055112688 0.056908177 0.060756027 0.062258019 0.066006706 0.066421859 0.069116577 0.072687604 0.074288346 0.075453332 0.077512028 0.078843021 0.080371397 0.082157087 0.086524246 0.089789982 0.092213148 0.093971054 0.105703841 0.108623939 0.112236022 0.114331777 0.116065947 0.116504510 0.117914985 0.121161643 0.125712834 0.132739019 0.139887058 0.140928586 0.144830562 0.149239253 0.150177825 0.154491891 0.158270737 0.161048355 0.180948185 0.184829252 0.188560565 0.190041792 0.199186901 0.199922670 0.206037900 0.219686773 0.225299058 0.237416781 0.254751865 0.282079228 0.297968904 0.314674076 0.352589828 0.365710155 0.389875379 0.423319584 0.490076307 0.541612417 0.553856338 0.592012480 0.608871675 0.616427871 0.659124826 0.720601339 0.753121067 0.767993822 0.771642535 0.774799638 0.779687860 0.780642886 0.791326059 0.797402972 0.807586399 0.810411727 0.816976407 0.825413371 0.826812249 0.845837278 0.851805286 0.856351745 0.872362662 0.878056329 0.902029326 0.905980144 0.912858536 0.914713265 0.920004273 0.923692540 0.935392642 0.960837634 1.069172573 1.098495975 1.286354564</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.76232898" y3="-0.96710166" z3="1.47588985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.04625282" y3="-0.20189481" z3="2.21143446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.56604084" y3="-1.00875799" z3="0.72193442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.840906" y3="-0.62699685" z3="0.9600675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.55268305" y3="-2.33338112" z3="2.12632556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38866392" y3="-3.08901188" z3="1.33788047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.47437134" y3="-2.63946508" z3="2.64681321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.37656275" y3="-2.39914603" z3="3.10404658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43180735" y3="-2.17171923" z3="2.56644873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27782218" y3="-3.42623432" z3="3.48562451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.520608" y3="-1.45497655" z3="4.3018069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52434188" y3="-1.60894302" z3="4.7526203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45734272" y3="-0.40006426" z3="3.99019088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50713226" y3="-1.73068447" z3="5.38095534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47452901" y3="-1.02116501" z3="6.72489921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.89836201" y3="-1.75160461" z3="6.12677515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.67608282" y3="-1.53635924" z3="7.6810354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.61669721" y3="0.22669895" z3="6.95212325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23637544" y3="1.04055589" z3="7.37384987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.2576996" y3="0.5971011" z3="5.97428443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57841708" y3="-0.01412182" z3="7.87840477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2763275" y3="0.84029161" z3="7.80044492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13964999" y3="-0.90153333" z3="7.52712221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.19883628" y3="-0.20257836" z3="9.34952254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52382875" y3="-1.03237121" z3="9.45045117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32711624" y3="0.70561735" z3="9.70102582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.39916953" y3="-0.47769658" z3="10.25166227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.13703152" y3="0.34316167" z3="10.19919421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.09182839" y3="-0.58862939" z3="11.30602315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91351004" y3="-1.40832073" z3="9.95317179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.45629646" y3="-2.93978155" z3="5.83394144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.58901302" y3="-2.81429317" z3="6.95856968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.78333802" y3="-0.72421915" z3="6.02159621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90344977" y3="0.28479357" z3="5.61076104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.83067754" y3="2.67846625" z3="9.04273494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44380903" y3="2.53252847" z3="9.94981282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.06353099" y3="3.67663928" z3="8.63502399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.77037108" y3="2.68002351" z3="9.35325095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.095535" y3="1.58324311" z3="8.01303658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15319757" y3="1.62293582" z3="7.69187093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.49241255" y3="1.78166825" z3="7.11039498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.78332093" y3="0.1914459" z3="8.55177781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.37628455" y3="0.01664177" z3="9.47149152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.72937546" y3="0.10050276" z3="8.86444608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.14155797" y3="-0.96923032" z3="7.65166362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.85950791" y3="-2.14621875" z3="8.04459656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.08302131" y3="-0.81647751" z3="7.07835375">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7623,-.9671,1.4759;-6.0463,-.2019,2.2114;-6.566,-1.0088,.7219;-4.8409,-.627,.9601;-5.5527,-2.3334,2.1263;-5.3887,-3.089,1.3379;-6.4744,-2.6395,2.6468;-4.3766,-2.3991,3.104;-3.4318,-2.1717,2.5664;-4.2778,-3.4262,3.4856;-4.5206,-1.455,4.3018;-5.5243,-1.6089,4.7526;-4.4573,-.4001,3.9902;-3.5071,-1.7307,5.381;-1.4745,-1.0212,6.7249;-.8984,-1.7516,6.1268;-1.6761,-1.5364,7.681;-.6167,.2267,6.9521;-1.2364,1.0406,7.3738;-.2577,.5971,5.9743;.5784,-.0141,7.8784;1.2763,.8403,7.8004;1.1396,-.9015,7.5271;.1988,-.2026,9.3495;-.5238,-1.0324,9.4505;-.3271,.7056,9.701;1.3992,-.4777,10.2517;2.137,.3432,10.1992;1.0918,-.5886,11.306;1.9135,-1.4083,9.9532;-3.4563,-2.9398,5.8339;-3.589,-2.8143,6.9586;-2.7833,-.7242,6.0216;-2.9034,.2848,5.6108;-3.8307,2.6785,9.0427;-4.4438,2.5325,9.9498;-4.0635,3.6766,8.635;-2.7704,2.68,9.3533;-4.0955,1.5832,8.013;-5.1532,1.6229,7.6919;-3.4924,1.7817,7.1104;-3.7833,.1914,8.5518;-4.3763,.0166,9.4715;-2.7294,.1005,8.8644;-4.1416,-.9692,7.6517;-3.8595,-2.1462,8.0446;-5.083,-.8165,7.0784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263632398729</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">0.008805301255 0.001587200211 0.029486728457 0.008421537547</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123829377 -0.005084401 0.000136603 0.000182493 0.000246030 0.000364131 0.000576380 0.000818088 0.001570551 0.002123959 0.002538444 0.002885246 0.003213873 0.003608734 0.004843072 0.005369895 0.006542851 0.007285037 0.008755229 0.009151349 0.010860923 0.011314128 0.014597716 0.014850023 0.017932665 0.020416115 0.021472772 0.023960086 0.026593131 0.029197104 0.030062904 0.035083404 0.039039474 0.039481666 0.041228144 0.044331260 0.044675498 0.046957936 0.048179817 0.050359925 0.051004189 0.052219092 0.052614885 0.053071628 0.055116047 0.056968235 0.060760583 0.062258430 0.066012285 0.066421079 0.069125542 0.072696727 0.074317980 0.075464791 0.077512853 0.078850506 0.080438665 0.082166879 0.086858856 0.090943911 0.092225711 0.093979112 0.105712210 0.108627187 0.112236560 0.114337463 0.116066437 0.116538112 0.117920635 0.121267220 0.126584536 0.132969388 0.140905498 0.141832513 0.145739405 0.149648934 0.150858690 0.154493315 0.158278610 0.164056209 0.181070885 0.184842760 0.188590622 0.190884164 0.199255719 0.199991619 0.206073023 0.219700407 0.225317293 0.237500518 0.254909935 0.282103595 0.297969021 0.314718087 0.352591727 0.365732821 0.389875125 0.423329125 0.490092780 0.541629512 0.553857945 0.592143058 0.608875630 0.616573641 0.659235726 0.720937028 0.753135069 0.767997760 0.771668391 0.775825841 0.779690806 0.780643026 0.791326957 0.797403330 0.807815176 0.815138785 0.820354258 0.825484058 0.826815085 0.847482249 0.851876729 0.856354509 0.877551972 0.878092450 0.902028545 0.906442685 0.912939644 0.914724374 0.922165029 0.923934330 0.935398959 0.960855617 1.069179404 1.098498551 1.286363723</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.7528944" y3="-0.97036044" z3="1.46936955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03435349" y3="-0.2013389" z3="2.21836739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.56490149" y3="-1.00978844" z3="0.71758668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.83794981" y3="-0.6169242" z3="0.96756881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.53416089" y3="-2.33629317" z3="2.11441086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35917719" y3="-3.08513215" z3="1.32410503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.46120283" y3="-2.64848191" z3="2.63605901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3677806" y3="-2.39733581" z3="3.10180247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42648631" y3="-2.15667152" z3="2.58172655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.26788886" y3="-3.42772247" z3="3.48786525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52807651" y3="-1.45675816" z3="4.30501852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52874703" y3="-1.62331615" z3="4.74726326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46742059" y3="-0.39997988" z3="3.99465854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51704702" y3="-1.73217114" z3="5.38759555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.48394327" y3="-1.02411715" z3="6.73204034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.9104507" y3="-1.75943806" z3="6.1372981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.68662259" y3="-1.53403294" z3="7.69088349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62224655" y3="0.22224522" z3="6.95240907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23824338" y3="1.0375941" z3="7.37648541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26877039" y3="0.59034283" z3="5.97169498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57839915" y3="-0.01854569" z3="7.87177959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.27428396" y3="0.83724717" z3="7.7909437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13938306" y3="-0.90420801" z3="7.51573971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.20773892" y3="-0.21003642" z3="9.34487349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51015908" y3="-1.04340852" z3="9.44923286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32098616" y3="0.69534291" z3="9.69970732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.41455578" y3="-0.47946221" z3="10.23998517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.14615956" y3="0.34655491" z3="10.18563691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.11433078" y3="-0.595271" z3="11.29539762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93396808" y3="-1.40571036" z3="9.93632544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.46739761" y3="-2.94084198" z3="5.84315995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.60161525" y3="-2.8123186" z3="6.96776134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.79214136" y3="-0.72593571" z3="6.02760212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91014752" y3="0.2824051" z3="5.61462906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.83823603" y3="2.68408746" z3="9.04473777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.45939943" y3="2.54008714" z3="9.94655479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.06550087" y3="3.68247537" z3="8.63425967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78071211" y3="2.68361399" z3="9.36436058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09663326" y3="1.58865929" z3="8.01378613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15182335" y3="1.62946037" z3="7.6848578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.48673298" y3="1.78594343" z3="7.11554446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.78990433" y3="0.19681535" z3="8.55566254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.38494529" y3="0.0258632" z3="9.474716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.73667354" y3="0.10287644" z3="8.87016982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.15097334" y3="-0.96453303" z3="7.65742308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.87206509" y3="-2.1418219" z3="8.05250066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.09189278" y3="-0.81032108" z3="7.08379539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7529,-.9704,1.4694;-6.0344,-.2013,2.2184;-6.5649,-1.0098,.7176;-4.8379,-.6169,.9676;-5.5342,-2.3363,2.1144;-5.3592,-3.0851,1.3241;-6.4612,-2.6485,2.6361;-4.3678,-2.3973,3.1018;-3.4265,-2.1567,2.5817;-4.2679,-3.4277,3.4879;-4.5281,-1.4568,4.305;-5.5287,-1.6233,4.7473;-4.4674,-.4,3.9947;-3.517,-1.7322,5.3876;-1.4839,-1.0241,6.732;-.9105,-1.7594,6.1373;-1.6866,-1.534,7.6909;-.6222,.2222,6.9524;-1.2382,1.0376,7.3765;-.2688,.5903,5.9717;.5784,-.0185,7.8718;1.2743,.8372,7.7909;1.1394,-.9042,7.5157;.2077,-.21,9.3449;-.5102,-1.0434,9.4492;-.321,.6953,9.6997;1.4146,-.4795,10.24;2.1462,.3466,10.1856;1.1143,-.5953,11.2954;1.934,-1.4057,9.9363;-3.4674,-2.9408,5.8432;-3.6016,-2.8123,6.9678;-2.7921,-.7259,6.0276;-2.9101,.2824,5.6146;-3.8382,2.6841,9.0447;-4.4594,2.5401,9.9466;-4.0655,3.6825,8.6343;-2.7807,2.6836,9.3644;-4.0966,1.5887,8.0138;-5.1518,1.6295,7.6849;-3.4867,1.7859,7.1155;-3.7899,.1968,8.5557;-4.3849,.0259,9.4747;-2.7367,.1029,8.8702;-4.151,-.9645,7.6574;-3.8721,-2.1418,8.0525;-5.0919,-.8103,7.0838;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263678997842</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">0.009027444808 0.001519394202 0.032700277610 0.008421455458</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123831306 -0.004806861 0.000138091 0.000189878 0.000242139 0.000361458 0.000582498 0.000817943 0.001672789 0.002157371 0.002559672 0.002885522 0.003242688 0.003609176 0.004842382 0.005376619 0.006544049 0.007296461 0.008837080 0.009341824 0.010863801 0.011342970 0.014647717 0.015583272 0.017943537 0.020433833 0.021475957 0.023972743 0.026592787 0.029197196 0.030063718 0.035083839 0.039039372 0.039481706 0.041228866 0.044351921 0.044675677 0.046965421 0.048431799 0.050360613 0.051008454 0.052222578 0.052749422 0.053074560 0.055122405 0.056992387 0.060763274 0.062271579 0.066014779 0.066421264 0.069130643 0.072700714 0.074367427 0.075478792 0.077514534 0.078851724 0.080472772 0.082172879 0.087054473 0.091763707 0.092338077 0.093986046 0.105720476 0.108627478 0.112236562 0.114348902 0.116068377 0.116556937 0.117923641 0.121416970 0.127601127 0.133163796 0.140910208 0.142714209 0.146742539 0.149837036 0.152202407 0.154496610 0.158280126 0.166176589 0.181114665 0.184853626 0.188595717 0.191085297 0.199254247 0.199988280 0.206075900 0.219718506 0.225333104 0.237530870 0.254979955 0.282108838 0.297968888 0.314783823 0.352621479 0.365765413 0.389875034 0.423353499 0.490679587 0.542031842 0.553864567 0.593016593 0.608896692 0.617315527 0.659715370 0.721093139 0.753139929 0.767998146 0.771673363 0.775900313 0.779691297 0.780643401 0.791327372 0.797403423 0.807844302 0.816113720 0.824265732 0.825855624 0.826824603 0.849863437 0.852165641 0.856361697 0.878055345 0.883027411 0.902041021 0.907258907 0.913125051 0.914728423 0.922843978 0.924303319 0.935413791 0.961391490 1.069191659 1.098503540 1.286390475</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.74325346" y3="-0.96447932" z3="1.4700793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.04342911" y3="-0.20771513" z3="2.21007964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.53220121" y3="-1.00790313" z3="0.70652951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.82112124" y3="-0.60790827" z3="0.96889732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.52445588" y3="-2.33421191" z3="2.11176479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34647047" y3="-3.08638421" z3="1.31648075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.45165553" y3="-2.6527955" z3="2.62637543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35971001" y3="-2.39368178" z3="3.1046889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41084139" y3="-2.15088557" z3="2.58229651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25750419" y3="-3.42428278" z3="3.48118815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.53150158" y3="-1.46007861" z3="4.30850119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53768009" y3="-1.63064757" z3="4.74556867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47676038" y3="-0.40266155" z3="4.0069435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52654589" y3="-1.73533696" z3="5.39540632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.49403619" y3="-1.02825627" z3="6.73977551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.92310235" y3="-1.76788916" z3="6.14761608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.69767872" y3="-1.53324859" z3="7.70114063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.62944735" y3="0.21725649" z3="6.95292722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24187761" y3="1.03415196" z3="7.37910024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28151803" y3="0.582924" z3="5.96926061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57651266" y3="-0.02248989" z3="7.8647762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.26986175" y3="0.83502316" z3="7.7806532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13717236" y3="-0.90652182" z3="7.50444135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.21563755" y3="-0.2164301" z3="9.33962922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49518011" y3="-1.0551933" z3="9.44822018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31758715" y3="0.68494541" z3="9.69778884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.42976663" y3="-0.47610093" z3="10.22702434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.15283671" y3="0.35718098" z3="10.17028687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.13645262" y3="-0.59685667" z3="11.2838081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95615154" y3="-1.39669405" z3="9.91828155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.48135605" y3="-2.94314262" z3="5.85316658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.61514076" y3="-2.81301627" z3="6.97631788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.80137643" y3="-0.72907549" z3="6.03462694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91761492" y3="0.27869256" z3="5.61951998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.8417621" y3="2.68788847" z3="9.04802154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.46885662" y3="2.54616181" z3="9.94601039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.06337349" y3="3.68685007" z3="8.63581338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78625123" y3="2.68420414" z3="9.37410491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09732271" y3="1.59272701" z3="8.01608709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1506704" y3="1.63597785" z3="7.681669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.48233488" y3="1.78829964" z3="7.12098226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.79657553" y3="0.20037525" z3="8.5601787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.39336765" y3="0.03305627" z3="9.47884216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.74398851" y3="0.10290873" z3="8.87603962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.16102279" y3="-0.96149446" z3="7.663723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.88571191" y3="-2.1386878" z3="8.06085995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.10159191" y3="-0.8052168" z3="7.08985831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7433,-.9645,1.4701;-6.0434,-.2077,2.2101;-6.5322,-1.0079,.7065;-4.8211,-.6079,.9689;-5.5245,-2.3342,2.1118;-5.3465,-3.0864,1.3165;-6.4517,-2.6528,2.6264;-4.3597,-2.3937,3.1047;-3.4108,-2.1509,2.5823;-4.2575,-3.4243,3.4812;-4.5315,-1.4601,4.3085;-5.5377,-1.6306,4.7456;-4.4768,-.4027,4.0069;-3.5265,-1.7353,5.3954;-1.494,-1.0283,6.7398;-.9231,-1.7679,6.1476;-1.6977,-1.5332,7.7011;-.6294,.2173,6.9529;-1.2419,1.0342,7.3791;-.2815,.5829,5.9693;.5765,-.0225,7.8648;1.2699,.835,7.7807;1.1372,-.9065,7.5044;.2156,-.2164,9.3396;-.4952,-1.0552,9.4482;-.3176,.6849,9.6978;1.4298,-.4761,10.227;2.1528,.3572,10.1703;1.1365,-.5969,11.2838;1.9562,-1.3967,9.9183;-3.4814,-2.9431,5.8532;-3.6151,-2.813,6.9763;-2.8014,-.7291,6.0346;-2.9176,.2787,5.6195;-3.8418,2.6879,9.048;-4.4689,2.5462,9.946;-4.0634,3.6869,8.6358;-2.7863,2.6842,9.3741;-4.0973,1.5927,8.0161;-5.1507,1.636,7.6817;-3.4823,1.7883,7.121;-3.7966,.2004,8.5602;-4.3934,.0331,9.4788;-2.744,.1029,8.876;-4.161,-.9615,7.6637;-3.8857,-2.1387,8.0609;-5.1016,-.8052,7.0899;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263729224760</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">0.007527234853 0.001402381873 0.033844691177 0.008422221818</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123834104 -0.003957136 0.000144051 0.000183649 0.000241743 0.000364701 0.000581892 0.000818580 0.001719293 0.002173039 0.002581737 0.002885580 0.003273811 0.003609498 0.004842052 0.005387748 0.006544464 0.007302552 0.008859843 0.009599059 0.010863634 0.011394393 0.014674940 0.016067254 0.017951896 0.020535125 0.021495890 0.024023185 0.026595040 0.029197583 0.030063676 0.035086329 0.039039503 0.039481759 0.041245190 0.044372356 0.044684367 0.047011063 0.049050069 0.050360544 0.051010523 0.052224407 0.053059303 0.053372747 0.055127216 0.056993801 0.060765557 0.062460929 0.066017514 0.066422405 0.069130689 0.072702129 0.074677698 0.075483766 0.077514120 0.078853579 0.080477186 0.082173040 0.087121298 0.092031144 0.092559327 0.093985405 0.105739506 0.108637696 0.112238963 0.114358678 0.116076236 0.116556069 0.117924079 0.121573708 0.128313602 0.133329531 0.140910767 0.143138252 0.147656357 0.149950144 0.154087045 0.154499057 0.158347104 0.166977110 0.181138355 0.184858160 0.188595574 0.191084977 0.199275714 0.200047464 0.206076810 0.219735513 0.225335536 0.237574416 0.254993417 0.282133066 0.297969525 0.314867452 0.352747073 0.365856101 0.389874991 0.423472807 0.491896769 0.542767432 0.553877934 0.594267620 0.608916425 0.618472243 0.660733416 0.721160706 0.753143651 0.767998838 0.771673397 0.775901104 0.779691966 0.780643933 0.791329591 0.797403404 0.807850943 0.817303330 0.824907873 0.826399616 0.826865851 0.850595436 0.852666165 0.856363509 0.878065907 0.887760782 0.902045358 0.908521125 0.914219505 0.914773339 0.922956699 0.924300070 0.935414307 0.962994930 1.069220273 1.098518043 1.286402106</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.73000006" y3="-0.9639541" z3="1.46430004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03441319" y3="-0.20603236" z3="2.21082673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.52888079" y3="-1.00695848" z3="0.69882022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.8103197" y3="-0.59835692" z3="0.97864714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.51068671" y3="-2.33479849" z3="2.10186439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.31262578" y3="-3.07179041" z3="1.30962693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.43970236" y3="-2.66231344" z3="2.60116865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35613475" y3="-2.39340715" z3="3.10417211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.40790179" y3="-2.14070388" z3="2.59700092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25027523" y3="-3.42534439" z3="3.47777619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54091761" y3="-1.46516981" z3="4.31298926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54595774" y3="-1.6453748" z3="4.74129592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48713469" y3="-0.40516648" z3="4.01275684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53841705" y3="-1.73901716" z3="5.40271859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.5037896" y3="-1.03315392" z3="6.7463716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.93522073" y3="-1.77708739" z3="6.15749992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.70761251" y3="-1.53270073" z3="7.71037243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.6364602" y3="0.21167197" z3="6.95228103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24592501" y3="1.0298792" z3="7.38039283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.29368449" y3="0.57501973" z3="5.96592309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57469326" y3="-0.02613506" z3="7.85775071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.26570585" y3="0.83296319" z3="7.77015984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1354806" y3="-0.9089198" z3="7.49440737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.22207506" y3="-0.22114153" z3="9.33456957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48167875" y3="-1.0656121" z3="9.44730462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31686223" y3="0.67632277" z3="9.694373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.44297211" y3="-0.46985745" z3="10.21682568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.15790264" y3="0.37078483" z3="10.15793422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.1548863" y3="-0.59476297" z3="11.27492169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97750938" y3="-1.38480385" z3="9.90476004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.49624805" y3="-2.94603991" z3="5.8630065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.62976585" y3="-2.81333669" z3="6.98533113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.81088564" y3="-0.7333563" z3="6.04054164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92471629" y3="0.27406751" z3="5.62381179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.84029071" y3="2.69079554" z3="9.05094923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.47112859" y3="2.55208177" z3="9.94667755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.05617107" y3="3.69054962" z3="8.63764261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78603378" y3="2.68272308" z3="9.38087019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09684616" y3="1.59624118" z3="8.01864727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14903447" y3="1.64316998" z3="7.68125729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.47873502" y3="1.78930054" z3="7.12524247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.80241056" y3="0.20315145" z3="8.56431951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40058461" y3="0.03933716" z3="9.48272464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.75047866" y3="0.10186602" z3="8.88116858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.17071088" y3="-0.95884119" z3="7.66941756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.89930903" y3="-2.13616081" z3="8.06872684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.11075885" y3="-0.80029071" z3="7.09520543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.73,-.964,1.4643;-6.0344,-.206,2.2108;-6.5289,-1.007,.6988;-4.8103,-.5984,.9786;-5.5107,-2.3348,2.1019;-5.3126,-3.0718,1.3096;-6.4397,-2.6623,2.6012;-4.3561,-2.3934,3.1042;-3.4079,-2.1407,2.597;-4.2503,-3.4253,3.4778;-4.5409,-1.4652,4.313;-5.546,-1.6454,4.7413;-4.4871,-.4052,4.0128;-3.5384,-1.739,5.4027;-1.5038,-1.0332,6.7464;-.9352,-1.7771,6.1575;-1.7076,-1.5327,7.7104;-.6365,.2117,6.9523;-1.2459,1.0299,7.3804;-.2937,.575,5.9659;.5747,-.0261,7.8578;1.2657,.833,7.7702;1.1355,-.9089,7.4944;.2221,-.2211,9.3346;-.4817,-1.0656,9.4473;-.3169,.6763,9.6944;1.443,-.4699,10.2168;2.1579,.3708,10.1579;1.1549,-.5948,11.2749;1.9775,-1.3848,9.9048;-3.4962,-2.946,5.863;-3.6298,-2.8133,6.9853;-2.8109,-.7334,6.0405;-2.9247,.2741,5.6238;-3.8403,2.6908,9.0509;-4.4711,2.5521,9.9467;-4.0562,3.6905,8.6376;-2.786,2.6827,9.3809;-4.0968,1.5962,8.0186;-5.149,1.6432,7.6813;-3.4787,1.7893,7.1252;-3.8024,.2032,8.5643;-4.4006,.0393,9.4827;-2.7505,.1019,8.8812;-4.1707,-.9588,7.6694;-3.8993,-2.1362,8.0687;-5.1108,-.8003,7.0952;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263795566448</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">0.005837153012 0.001173968299 0.025931227922 0.008421227207</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123835751 -0.002740851 0.000138440 0.000182666 0.000239815 0.000373930 0.000582524 0.000818435 0.001728655 0.002173200 0.002583712 0.002891525 0.003273302 0.003610823 0.004842319 0.005389670 0.006545231 0.007302385 0.008860243 0.009688554 0.010867151 0.011435776 0.014684695 0.016106061 0.017952663 0.020605503 0.021517943 0.024061769 0.026609635 0.029197790 0.030064142 0.035087545 0.039040654 0.039481987 0.041267763 0.044376786 0.044693699 0.047043049 0.049402339 0.050367346 0.051012457 0.052232474 0.053064936 0.054096260 0.055128877 0.057062470 0.060767478 0.062836604 0.066022612 0.066431578 0.069150951 0.072709409 0.074927757 0.075583340 0.077513879 0.078856484 0.080511254 0.082176641 0.087138339 0.092048659 0.092657992 0.093987566 0.105765543 0.108691905 0.112242331 0.114483658 0.116099796 0.116565259 0.117924313 0.121686946 0.128622320 0.133416924 0.140913708 0.143341419 0.148343174 0.150109038 0.154497633 0.155541298 0.158555511 0.167002562 0.181137987 0.184883709 0.188597402 0.191099610 0.199301473 0.200099100 0.206094769 0.219770881 0.225341107 0.237669191 0.255040191 0.282154667 0.297969650 0.314899491 0.352875178 0.365929689 0.389876236 0.423553844 0.492595022 0.543375445 0.553888439 0.595383003 0.608939565 0.619665058 0.661811190 0.721193917 0.753145343 0.767999069 0.771673424 0.775903774 0.779692401 0.780645481 0.791330447 0.797406796 0.807851026 0.819661668 0.824937081 0.826411463 0.826891855 0.850648429 0.852758315 0.856369891 0.878069703 0.889474650 0.902050657 0.909551789 0.914713418 0.916682864 0.922969499 0.924563198 0.935418190 0.964429807 1.069235525 1.098531720 1.286404984</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.71935965" y3="-0.95824992" z3="1.46366416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.03245892" y3="-0.20967747" z3="2.21152715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.50294957" y3="-0.99895931" z3="0.69057099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.79400627" y3="-0.58868666" z3="0.97972135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.49465714" y3="-2.33072356" z3="2.09268712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.29621296" y3="-3.07217485" z3="1.29240982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.42795418" y3="-2.66345921" z3="2.58984278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34828337" y3="-2.39003291" z3="3.10460879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39559067" y3="-2.13145444" z3="2.60392282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.24267942" y3="-3.42429091" z3="3.4757105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54816716" y3="-1.47084839" z3="4.31572332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55534587" y3="-1.65969416" z3="4.74073325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50332892" y3="-0.41057923" z3="4.02296093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.54955031" y3="-1.74332631" z3="5.40963917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.51457515" y3="-1.038058" z3="6.75268415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.9485003" y3="-1.78617181" z3="6.16680278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.71872513" y3="-1.53268846" z3="7.71924548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.64436993" y3="0.20575035" z3="6.95133353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25095534" y3="1.02550985" z3="7.3804909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.30668294" y3="0.56624176" z3="5.96218753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.57177894" y3="-0.03014028" z3="7.85079217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.26027393" y3="0.83059217" z3="7.75931308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.13287302" y3="-0.91148215" z3="7.48439601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.22784456" y3="-0.22571465" z3="9.32964801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46716069" y3="-1.07644045" z3="9.44741756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3176132" y3="0.66755778" z3="9.6902712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.45530713" y3="-0.46122688" z3="10.20628797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16089204" y3="0.38645997" z3="10.14280448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.17439959" y3="-0.58773959" z3="11.26564652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99787845" y3="-1.37101426" z3="9.89274525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50986036" y3="-2.94957893" z3="5.87249866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.64419699" y3="-2.81401688" z3="6.99433069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.8213083" y3="-0.73760596" z3="6.04617251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93342321" y3="0.26883178" z3="5.62696593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.83605134" y3="2.69272192" z3="9.0536876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.46777635" y3="2.55780153" z3="9.94925576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.04666348" y3="3.69333959" z3="8.63976024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.78200074" y3="2.67930585" z3="9.38396147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.09786132" y3="1.59877033" z3="8.02215654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.14984904" y3="1.65026142" z3="7.68495373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.47910172" y3="1.78830572" z3="7.12857505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8092626" y3="0.20501306" z3="8.56912344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.40806929" y3="0.04466092" z3="9.48767848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.75780737" y3="0.10012234" z3="8.8862903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.18166037" y3="-0.95693029" z3="7.67586478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.91342564" y3="-2.13457219" z3="8.07659814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.12128649" y3="-0.79637095" z3="7.10168972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7194,-.9582,1.4637;-6.0325,-.2097,2.2115;-6.5029,-.999,.6906;-4.794,-.5887,.9797;-5.4947,-2.3307,2.0927;-5.2962,-3.0722,1.2924;-6.428,-2.6635,2.5898;-4.3483,-2.39,3.1046;-3.3956,-2.1315,2.6039;-4.2427,-3.4243,3.4757;-4.5482,-1.4708,4.3157;-5.5553,-1.6597,4.7407;-4.5033,-.4106,4.023;-3.5496,-1.7433,5.4096;-1.5146,-1.0381,6.7527;-.9485,-1.7862,6.1668;-1.7187,-1.5327,7.7192;-.6444,.2058,6.9513;-1.251,1.0255,7.3805;-.3067,.5662,5.9622;.5718,-.0301,7.8508;1.2603,.8306,7.7593;1.1329,-.9115,7.4844;.2278,-.2257,9.3296;-.4672,-1.0764,9.4474;-.3176,.6676,9.6903;1.4553,-.4612,10.2063;2.1609,.3865,10.1428;1.1744,-.5877,11.2656;1.9979,-1.371,9.8927;-3.5099,-2.9496,5.8725;-3.6442,-2.814,6.9943;-2.8213,-.7376,6.0462;-2.9334,.2688,5.627;-3.8361,2.6927,9.0537;-4.4678,2.5578,9.9493;-4.0467,3.6933,8.6398;-2.782,2.6793,9.384;-4.0979,1.5988,8.0222;-5.1498,1.6503,7.685;-3.4791,1.7883,7.1286;-3.8093,.205,8.5691;-4.4081,.0447,9.4877;-2.7578,.1001,8.8863;-4.1817,-.9569,7.6759;-3.9134,-2.1346,8.0766;-5.1213,-.7964,7.1017;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263852148245</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">0.005628703145 0.000973303235 0.026123353315 0.008420336306</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123836894 -0.001787415 0.000133226 0.000182787 0.000240360 0.000378545 0.000582449 0.000819353 0.001728779 0.002183061 0.002585538 0.002892309 0.003276814 0.003611358 0.004848035 0.005391491 0.006545652 0.007303220 0.008869099 0.009685875 0.010873470 0.011454913 0.014685659 0.016121209 0.017958438 0.020616306 0.021520856 0.024072673 0.026628025 0.029197901 0.030065847 0.035087731 0.039042989 0.039482392 0.041286927 0.044377212 0.044709515 0.047053606 0.049479822 0.050373697 0.051017485 0.052244437 0.053065646 0.054576182 0.055130947 0.057126876 0.060770079 0.063232424 0.066026647 0.066434903 0.069179806 0.072724455 0.074967734 0.075733981 0.077515427 0.078857533 0.080560265 0.082186978 0.087137692 0.092056027 0.092656574 0.093992260 0.105791924 0.108792788 0.112247051 0.114715841 0.116133774 0.116611228 0.117925187 0.121779557 0.128721070 0.133461823 0.140917446 0.143483064 0.148830224 0.150336717 0.154499435 0.156175014 0.158982445 0.167018463 0.181173057 0.184908057 0.188601505 0.191140934 0.199313875 0.200146722 0.206143003 0.219781704 0.225362742 0.237744713 0.255124117 0.282154963 0.297971350 0.314920228 0.352957822 0.365950002 0.389876770 0.423563093 0.492786911 0.543547024 0.553892032 0.595750167 0.608945582 0.620204784 0.662390218 0.721276100 0.753148701 0.767999874 0.771674789 0.775929016 0.779693917 0.780645726 0.791331461 0.797412246 0.807851758 0.822716897 0.825016517 0.826618012 0.826908773 0.850674212 0.852758160 0.856370290 0.878084577 0.889986469 0.902058145 0.909789051 0.914715355 0.918492415 0.923006697 0.925208408 0.935418253 0.965617029 1.069240436 1.098541591 1.286411551</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.70271127" y3="-0.95390268" z3="1.45767873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.02615973" y3="-0.20690245" z3="2.20408035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.48363546" y3="-0.99530074" z3="0.67800121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.77752462" y3="-0.57728821" z3="0.99012547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.48531397" y3="-2.33056687" z3="2.08670779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.27008961" y3="-3.0605916" z3="1.28961571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.42030341" y3="-2.66949521" z3="2.56865937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34529749" y3="-2.39004804" z3="3.1070117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38999337" y3="-2.1253861" z3="2.61424899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23678853" y3="-3.42453702" z3="3.47000628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55642098" y3="-1.47488404" z3="4.32185496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56423142" y3="-1.6711565" z3="4.73632673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51027004" y3="-0.4111954" z3="4.03047125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.56127028" y3="-1.74810982" z3="5.41763531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.524857" y3="-1.04354044" z3="6.75897686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.96078425" y3="-1.79473291" z3="6.17484249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.72883228" y3="-1.53420962" z3="7.72765998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.65297699" y3="0.2001327" z3="6.95104512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25696128" y3="1.0209965" z3="7.38175991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.32046615" y3="0.55848971" z3="5.95935619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5680591" y3="-0.03344878" z3="7.84372642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.25395131" y3="0.8288999" z3="7.74830501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12901947" y3="-0.91364521" z3="7.47449786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23287318" y3="-0.2294318" z3="9.32429524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45406843" y3="-1.08630908" z3="9.44648209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31902714" y3="0.65933884" z3="9.68611146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.46669902" y3="-0.45117688" z3="10.19527197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16308488" y3="0.40409802" z3="10.12796007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.19166617" y3="-0.57944157" z3="11.25625706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01718575" y3="-1.35543015" z3="9.87996845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.5245224" y3="-2.95382537" z3="5.8820445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.65829758" y3="-2.81669326" z3="7.00299528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.83149814" y3="-0.74262147" z3="6.05286229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94214475" y3="0.26340403" z3="5.63190443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.82947723" y3="2.69395032" z3="9.05592803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.45955225" y3="2.56314629" z3="9.95330306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.03612056" y3="3.69518947" z3="8.64155112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.77459926" y3="2.67557093" z3="9.38342062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.0992837" y3="1.60005694" z3="8.02626379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15204093" y3="1.65587838" z3="7.69205816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.48220024" y3="1.78588188" z3="7.13068138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8151489" y3="0.20571556" z3="8.5741467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.41419276" y3="0.04813245" z3="9.49307052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.76380374" y3="0.09765478" z3="8.8910699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.19150015" y3="-0.95618103" z3="7.6822629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.92676567" y3="-2.13386353" z3="8.08470236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.13089094" y3="-0.79328364" z3="7.10814672">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.7027,-.9539,1.4577;-6.0262,-.2069,2.2041;-6.4836,-.9953,.678;-4.7775,-.5773,.9901;-5.4853,-2.3306,2.0867;-5.2701,-3.0606,1.2896;-6.4203,-2.6695,2.5687;-4.3453,-2.39,3.107;-3.39,-2.1254,2.6142;-4.2368,-3.4245,3.47;-4.5564,-1.4749,4.3219;-5.5642,-1.6712,4.7363;-4.5103,-.4112,4.0305;-3.5613,-1.7481,5.4176;-1.5249,-1.0435,6.759;-.9608,-1.7947,6.1748;-1.7288,-1.5342,7.7277;-.653,.2001,6.951;-1.257,1.021,7.3818;-.3205,.5585,5.9594;.5681,-.0334,7.8437;1.254,.8289,7.7483;1.129,-.9136,7.4745;.2329,-.2294,9.3243;-.4541,-1.0863,9.4465;-.319,.6593,9.6861;1.4667,-.4512,10.1953;2.1631,.4041,10.128;1.1917,-.5794,11.2563;2.0172,-1.3554,9.88;-3.5245,-2.9538,5.882;-3.6583,-2.8167,7.003;-2.8315,-.7426,6.0529;-2.9421,.2634,5.6319;-3.8295,2.694,9.0559;-4.4596,2.5631,9.9533;-4.0361,3.6952,8.6416;-2.7746,2.6756,9.3834;-4.0993,1.6001,8.0263;-5.152,1.6559,7.6921;-3.4822,1.7859,7.1307;-3.8151,.2057,8.5741;-4.4142,.0481,9.4931;-2.7638,.0977,8.8911;-4.1915,-.9562,7.6823;-3.9268,-2.1339,8.0847;-5.1309,-.7933,7.1081;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263899767208</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">0.005522221536 0.000809334569 0.023228653680 0.008420147617</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123837977 -0.001392720 0.000129575 0.000196494 0.000242097 0.000398496 0.000583615 0.000819333 0.001746304 0.002199093 0.002591713 0.002892287 0.003286120 0.003612313 0.004860853 0.005392960 0.006546997 0.007304565 0.008888894 0.009701704 0.010875391 0.011453212 0.014688149 0.016230672 0.017972984 0.020617221 0.021521641 0.024077623 0.026652583 0.029198031 0.030068635 0.035088286 0.039044702 0.039482439 0.041304212 0.044377372 0.044741231 0.047058234 0.049486098 0.050381723 0.051022243 0.052251586 0.053065950 0.054863501 0.055133609 0.057141841 0.060772423 0.063447121 0.066029316 0.066440591 0.069217507 0.072733691 0.074970983 0.075779251 0.077514766 0.078858025 0.080587730 0.082192163 0.087139105 0.092055285 0.092657453 0.093995210 0.105808536 0.108884230 0.112249084 0.114907818 0.116177925 0.116679118 0.117925060 0.121893258 0.128837751 0.133493638 0.140924222 0.143606176 0.149163466 0.150687394 0.154502676 0.156372406 0.159167875 0.167068059 0.181340589 0.184958119 0.188603813 0.191279998 0.199314647 0.200162684 0.206193212 0.219794416 0.225385604 0.237779651 0.255127131 0.282184803 0.297971580 0.314932442 0.352984035 0.365950165 0.389878209 0.423565349 0.492783716 0.543570796 0.553893542 0.595906433 0.608950168 0.620439760 0.662574559 0.721383166 0.753151878 0.768000041 0.771675519 0.776003220 0.779694888 0.780646771 0.791332651 0.797416446 0.807859942 0.824052872 0.825356839 0.826865960 0.828457834 0.850678420 0.852759963 0.856371073 0.878084953 0.890103111 0.902058811 0.909946737 0.914719158 0.919419140 0.923033285 0.925653407 0.935419884 0.966293588 1.069240440 1.098552179 1.286413511</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.69025217" y3="-0.94781106" z3="1.45727333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.01985021" y3="-0.20780775" z3="2.20749055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.46430562" y3="-0.98636651" z3="0.67187434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.75995966" y3="-0.56756703" z3="0.99210914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.46735675" y3="-2.32495244" z3="2.07593212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.24686095" y3="-3.05365388" z3="1.27311384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.406312" y3="-2.67025903" z3="2.55026884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33871502" y3="-2.38746232" z3="3.10666353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3799492" y3="-2.11668012" z3="2.62819274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.23265114" y3="-3.42558512" z3="3.46865612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56487913" y3="-1.48287653" z3="4.32428954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53172699" y3="-0.42037353" z3="4.04402081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.57272024" y3="-1.75327358" z3="5.42425242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5645371" y3="-0.03604953" z3="7.83629885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2484265" y3="0.8274872" z3="7.73692237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1257396" y3="-0.9154769" z3="7.46525394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23635282" y3="-0.23112323" z3="9.31882534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44477495" y3="-1.09193045" z3="9.44562311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3198012" y3="0.65498873" z3="9.68084343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.47554115" y3="-0.44308241" z3="10.18559096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.16539427" y3="0.41725341" z3="10.11431783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.20598552" y3="-0.57224102" z3="11.24798776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.03180866" y3="-1.34345202" z3="9.86911665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.53834488" y3="-2.95778739" z3="5.8917352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.67164843" y3="-2.81798157" z3="7.01206887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.84178503" y3="-0.74765664" z3="6.05791729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95097438" y3="0.25765837" z3="5.63503347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44808425" y3="2.5692212" z3="9.95761937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.02585436" y3="3.69709496" z3="8.64189145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.76528681" y3="2.67323979" z3="9.37966141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10093249" y3="1.60122818" z3="8.03035986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.15495881" y3="1.66103912" z3="7.70075118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.48706466" y3="1.78280667" z3="7.13169021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82027652" y3="0.20664682" z3="8.57937583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.41847281" y3="0.05187969" z3="9.4992667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.76890854" y3="0.09598519" z3="8.89519614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.20093135" y3="-0.95531199" z3="7.68935188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.9387751" y3="-2.13322871" z3="8.09292036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.14024074" y3="-0.79060834" z3="7.11575822">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6903,-.9478,1.4573;-6.0199,-.2078,2.2075;-6.4643,-.9864,.6719;-4.76,-.5676,.9921;-5.4674,-2.325,2.0759;-5.2469,-3.0537,1.2731;-6.4063,-2.6703,2.5503;-4.3387,-2.3875,3.1067;-3.3799,-2.1167,2.6282;-4.2327,-3.4256,3.4687;-4.5649,-1.4829,4.3243;-5.5737,-1.6891,4.7366;-4.5317,-.4204,4.044;-3.5727,-1.7533,5.4243;-1.5348,-1.0484,6.7641;-.9728,-1.803,6.1827;-1.7377,-1.5343,7.7351;-.6612,.1949,6.9489;-1.2631,1.0168,7.3807;-.3337,.5508,5.9547;.5645,-.036,7.8363;1.2484,.8275,7.7369;1.1257,-.9155,7.4653;.2364,-.2311,9.3188;-.4448,-1.0919,9.4456;-.3198,.655,9.6808;1.4755,-.4431,10.1856;2.1654,.4173,10.1143;1.206,-.5722,11.248;2.0318,-1.3435,9.8691;-3.5383,-2.9578,5.8917;-3.6716,-2.818,7.0121;-2.8418,-.7477,6.0579;-2.951,.2577,5.635;-3.8216,2.6957,9.057;-4.4481,2.5692,9.9576;-4.0259,3.6971,8.6419;-2.7653,2.6732,9.3797;-4.1009,1.6012,8.0304;-5.155,1.661,7.7008;-3.4871,1.7828,7.1317;-3.8203,.2066,8.5794;-4.4185,.0519,9.4993;-2.7689,.096,8.8952;-4.2009,-.9553,7.6894;-3.9388,-2.1332,8.0929;-5.1402,-.7906,7.1158;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263935280287</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">0.006713852312 0.000792117791 0.026595265047 0.008423006560</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123839298 -0.001371189 0.000128679 0.000196416 0.000247640 0.000403025 0.000584084 0.000819748 0.001753842 0.002206689 0.002595516 0.002892693 0.003294531 0.003613141 0.004883278 0.005393544 0.006551018 0.007304486 0.008908338 0.009771675 0.010877281 0.011488038 0.014693502 0.016421618 0.017988026 0.020627057 0.021522344 0.024078474 0.026664528 0.029198454 0.030071544 0.035088733 0.039045952 0.039482495 0.041321592 0.044377957 0.044801330 0.047061114 0.049486835 0.050384556 0.051031610 0.052257969 0.053066070 0.055079270 0.055157626 0.057143024 0.060775163 0.063548916 0.066030213 0.066440171 0.069232065 0.072738659 0.074985114 0.075780901 0.077514693 0.078859416 0.080593221 0.082200258 0.087139742 0.092055754 0.092659435 0.093996904 0.105820228 0.108934762 0.112252077 0.114986903 0.116212833 0.116742529 0.117925171 0.122058979 0.129088253 0.133559697 0.140929146 0.143740962 0.149393213 0.151059996 0.154505218 0.156402706 0.159209871 0.167072299 0.181701520 0.184989955 0.188605242 0.191437585 0.199324349 0.200182532 0.206259322 0.219814169 0.225456241 0.237802289 0.255136910 0.282296657 0.297971843 0.314941794 0.352994020 0.365965399 0.389878439 0.423590542 0.492818005 0.543573224 0.553893650 0.595921892 0.608950730 0.620506437 0.662615057 0.721527516 0.753153711 0.768003632 0.771677021 0.776073343 0.779697403 0.780647599 0.791333987 0.797417910 0.807874573 0.824202358 0.825514522 0.826866582 0.831836791 0.850699358 0.852824399 0.856404705 0.878085129 0.890236965 0.902060014 0.909988587 0.914719252 0.919836750 0.923033734 0.925740347 0.935420832 0.966857588 1.069243098 1.098581596 1.286416535</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.67214782" y3="-0.94190269" z3="1.4530753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.0125978" y3="-0.204955" z3="2.20207869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.43771035" y3="-0.97809769" z3="0.65952296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.74083945" y3="-0.55520791" z3="1.00599372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.45640156" y3="-2.32373242" z3="2.0702765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.22502997" y3="-3.04636762" z3="1.26772179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.3985462" y3="-2.67274459" z3="2.53403131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33459482" y3="-2.38743643" z3="3.1103515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37251916" y3="-2.10996726" z3="2.63506711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22302658" y3="-3.42479214" z3="3.46264216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57411779" y3="-1.48884586" z3="4.3318852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58295856" y3="-1.70393465" z3="4.73328482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5371247" y3="-0.42087213" z3="4.04797862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.58506531" y3="-1.75894629" z3="5.43349109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.54519409" y3="-1.05315159" z3="6.76924043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.98509488" y3="-1.81030376" z3="6.18911176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.74697415" y3="-1.53578123" z3="7.74240593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67036136" y3="0.19025049" z3="6.94744388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27016614" y3="1.01333704" z3="7.3797971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.34747087" y3="0.54355904" z3="5.9507084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.55965907" y3="-0.03832282" z3="7.82908871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.24143927" y3="0.82630522" z3="7.72535013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.12041224" y3="-0.91708648" z3="7.45599395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.23975367" y3="-0.23245648" z3="9.3132983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.43522436" y3="-1.09707135" z3="9.44503097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31967469" y3="0.65102946" z3="9.67653713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.48433049" y3="-0.43507618" z3="10.17346435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.1680409" y3="0.42916133" z3="10.09646799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.22177086" y3="-0.56335598" z3="11.23733382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0442678" y3="-1.33269907" z3="9.85588234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.55212591" y3="-2.96294466" z3="5.9028099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.68424715" y3="-2.82063629" z3="7.02267886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.85281642" y3="-0.75285741" z3="6.06459637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96149763" y3="0.25126888" z3="5.63896632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81385672" y3="2.69679806" z3="9.05789569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.43448733" y3="2.57443112" z3="9.9631215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01698245" y3="3.69829687" z3="8.64236904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.75535863" y3="2.67078268" z3="9.37326394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1044083" y3="1.60159551" z3="8.03513015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16023716" y3="1.66518746" z3="7.71205811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.49542958" y3="1.77883824" z3="7.13224646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.82594338" y3="0.2070385" z3="8.58524321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42266607" y3="0.05470138" z3="9.50649629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.77420234" y3="0.09454654" z3="8.89919279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.21029902" y3="-0.95542536" z3="7.69743817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.94977998" y3="-2.13307306" z3="8.10260148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.14997961" y3="-0.78974615" z3="7.12468755">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6721,-.9419,1.4531;-6.0126,-.205,2.2021;-6.4377,-.9781,.6595;-4.7408,-.5552,1.006;-5.4564,-2.3237,2.0703;-5.225,-3.0464,1.2677;-6.3985,-2.6727,2.534;-4.3346,-2.3874,3.1104;-3.3725,-2.11,2.6351;-4.223,-3.4248,3.4626;-4.5741,-1.4888,4.3319;-5.583,-1.7039,4.7333;-4.5371,-.4209,4.048;-3.5851,-1.7589,5.4335;-1.5452,-1.0532,6.7692;-.9851,-1.8103,6.1891;-1.747,-1.5358,7.7424;-.6704,.1903,6.9474;-1.2702,1.0133,7.3798;-.3475,.5436,5.9507;.5597,-.0383,7.8291;1.2414,.8263,7.7254;1.1204,-.9171,7.456;.2398,-.2325,9.3133;-.4352,-1.0971,9.445;-.3197,.651,9.6765;1.4843,-.4351,10.1735;2.168,.4292,10.0965;1.2218,-.5634,11.2373;2.0443,-1.3327,9.8559;-3.5521,-2.9629,5.9028;-3.6842,-2.8206,7.0227;-2.8528,-.7529,6.0646;-2.9615,.2513,5.639;-3.8139,2.6968,9.0579;-4.4345,2.5744,9.9631;-4.017,3.6983,8.6424;-2.7554,2.6708,9.3733;-4.1044,1.6016,8.0351;-5.1602,1.6652,7.7121;-3.4954,1.7788,7.1322;-3.8259,.207,8.5852;-4.4227,.0547,9.5065;-2.7742,.0945,8.8992;-4.2103,-.9554,7.6974;-3.9498,-2.1331,8.1026;-5.15,-.7897,7.1247;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263963121229</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">0.006339553220 0.000841535914 0.025498696220 0.008421628441</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123840626 -0.001658381 0.000128542 0.000196435 0.000248015 0.000405111 0.000584526 0.000821208 0.001755662 0.002206300 0.002595368 0.002893925 0.003294228 0.003615096 0.004913338 0.005393897 0.006553956 0.007305974 0.008916705 0.009846823 0.010876942 0.011589121 0.014699380 0.016584321 0.017997041 0.020650670 0.021523487 0.024080940 0.026671909 0.029198489 0.030071937 0.035089301 0.039046483 0.039482555 0.041338557 0.044380374 0.044898626 0.047063542 0.049492840 0.050389417 0.051033449 0.052259137 0.053066442 0.055132941 0.055339813 0.057198102 0.060777329 0.063578855 0.066030953 0.066440925 0.069246543 0.072740716 0.074998525 0.075783969 0.077514596 0.078860696 0.080597323 0.082203021 0.087140947 0.092060750 0.092659762 0.093998119 0.105830311 0.108947550 0.112255061 0.114990579 0.116237411 0.116765412 0.117925924 0.122298255 0.129664431 0.133694053 0.140931762 0.143894640 0.149537082 0.151516864 0.154507704 0.156401883 0.159215120 0.167077269 0.182303994 0.185033977 0.188606350 0.191629706 0.199383883 0.200189297 0.206324638 0.219837466 0.225526888 0.237819467 0.255205782 0.282487229 0.297973968 0.314992572 0.352994499 0.366039988 0.389880575 0.423616705 0.492941295 0.543601067 0.553894355 0.595922579 0.608950847 0.620511118 0.662615519 0.721630061 0.753156691 0.768004773 0.771677226 0.776093893 0.779698862 0.780649004 0.791335795 0.797417993 0.807896703 0.824206261 0.825523705 0.826866739 0.835122498 0.851001334 0.853458996 0.856507199 0.878085904 0.890373249 0.902060684 0.910058385 0.914719348 0.920027331 0.923055608 0.925753791 0.935423639 0.967180472 1.069254252 1.098612756 1.286439922</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.65744463" y3="-0.93613268" z3="1.45040925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-6.00617793" y3="-0.20493839" z3="2.19986653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.41622676" y3="-0.9725536" z3="0.64987789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.72080799" y3="-0.54651836" z3="1.00663829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.44062015" y3="-2.31899289" z3="2.061228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.19953127" y3="-3.03635113" z3="1.25693136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.38523379" y3="-2.6745322" z3="2.51365568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32907716" y3="-2.38516283" z3="3.11033299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.3647137" y3="-2.10200177" z3="2.65314316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.2231976" y3="-3.42724711" z3="3.46320348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58141114" y3="-1.49411713" z3="4.33444191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.59191398" y3="-1.71766093" z3="4.7330734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55956129" y3="-0.42935997" z3="4.06663914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.59573566" y3="-1.7634913" z3="5.43997491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.5545704" y3="-1.05717676" z3="6.77486679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-0.99646948" y3="-1.81731066" z3="6.19695007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.75524517" y3="-1.53536991" z3="7.75026966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.67838554" y3="0.18612306" z3="6.94581811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27586089" y3="1.01033638" z3="7.37927553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36080839" y3="0.53691614" z3="5.94670166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5561243" y3="-0.04005249" z3="7.82136623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.2360673" y3="0.82557483" z3="7.71361109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11626948" y3="-0.91839259" z3="7.44637182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.24348679" y3="-0.2335202" z3="9.30722939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.42691594" y3="-1.1013785" z3="9.44256699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31895335" y3="0.64750826" z3="9.6719012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4927997" y3="-0.42850176" z3="10.16276029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17178696" y3="0.43975679" z3="10.0830573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.23448299" y3="-0.55778763" z3="11.22812701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.05650846" y3="-1.3229814" z3="9.84305296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.56551355" y3="-2.96651763" z3="5.91142626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.69644682" y3="-2.82283439" z3="7.03099608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.86282138" y3="-0.75732326" z3="6.07059333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97023762" y3="0.24656981" z3="5.64363919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80588963" y3="2.69825272" z3="9.05823856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42006427" y3="2.57977554" z3="9.96846919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.00869414" y3="3.69961419" z3="8.64224863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.74503298" y3="2.66928773" z3="9.36561029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.10782304" y3="1.60205596" z3="8.03969839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.16565216" y3="1.6689646" z3="7.72376542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.50440909" y3="1.77528775" z3="7.13222861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83085898" y3="0.20750841" z3="8.59071661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42601088" y3="0.05721198" z3="9.51336223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.77864404" y3="0.09351132" z3="8.90279936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.21879923" y3="-0.95533094" z3="7.70458008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96041884" y3="-2.13303439" z3="8.11100346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.15883115" y3="-0.78834543" z3="7.13263403">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6574,-.9361,1.4504;-6.0062,-.2049,2.1999;-6.4162,-.9726,.6499;-4.7208,-.5465,1.0066;-5.4406,-2.319,2.0612;-5.1995,-3.0364,1.2569;-6.3852,-2.6745,2.5137;-4.3291,-2.3852,3.1103;-3.3647,-2.102,2.6531;-4.2232,-3.4272,3.4632;-4.5814,-1.4941,4.3344;-5.5919,-1.7177,4.7331;-4.5596,-.4294,4.0666;-3.5957,-1.7635,5.44;-1.5546,-1.0572,6.7749;-.9965,-1.8173,6.197;-1.7552,-1.5354,7.7503;-.6784,.1861,6.9458;-1.2759,1.0103,7.3793;-.3608,.5369,5.9467;.5561,-.0401,7.8214;1.2361,.8256,7.7136;1.1163,-.9184,7.4464;.2435,-.2335,9.3072;-.4269,-1.1014,9.4426;-.319,.6475,9.6719;1.4928,-.4285,10.1628;2.1718,.4398,10.0831;1.2345,-.5578,11.2281;2.0565,-1.323,9.8431;-3.5655,-2.9665,5.9114;-3.6964,-2.8228,7.031;-2.8628,-.7573,6.0706;-2.9702,.2466,5.6436;-3.8059,2.6983,9.0582;-4.4201,2.5798,9.9685;-4.0087,3.6996,8.6422;-2.745,2.6693,9.3656;-4.1078,1.6021,8.0397;-5.1657,1.669,7.7238;-3.5044,1.7753,7.1322;-3.8309,.2075,8.5907;-4.426,.0572,9.5134;-2.7786,.0935,8.9028;-4.2188,-.9553,7.7046;-3.9604,-2.133,8.111;-5.1588,-.7883,7.1326;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263986446947</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">0.005386694481 0.000931676647 0.024945255744 0.008422915622</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123841449 -0.001959776 0.000128675 0.000201566 0.000248480 0.000408012 0.000585352 0.000821493 0.001759580 0.002215338 0.002600008 0.002894006 0.003297008 0.003616154 0.004918877 0.005394498 0.006554502 0.007306837 0.008917139 0.009874498 0.010877721 0.011717247 0.014701895 0.016685114 0.017999377 0.020687742 0.021525052 0.024096262 0.026671803 0.029198607 0.030071970 0.035093581 0.039047168 0.039482616 0.041355431 0.044387044 0.045013616 0.047065214 0.049511716 0.050395219 0.051035065 0.052260582 0.053066739 0.055138113 0.055528192 0.057306809 0.060779005 0.063580426 0.066031533 0.066442211 0.069251371 0.072741238 0.075002196 0.075791642 0.077514616 0.078861115 0.080602253 0.082206970 0.087141685 0.092063479 0.092674226 0.093998529 0.105839254 0.108947344 0.112257771 0.114995231 0.116254613 0.116770550 0.117927534 0.122568912 0.130538480 0.134008959 0.140933502 0.144050337 0.149632664 0.151882516 0.154509989 0.156424512 0.159314724 0.167121305 0.183060037 0.185083438 0.188606365 0.191751627 0.199495404 0.200195883 0.206379440 0.219918264 0.225690567 0.237847763 0.255269873 0.282653626 0.297975204 0.315034911 0.352996782 0.366176722 0.389884833 0.423626728 0.493093273 0.543669788 0.553896348 0.595951747 0.608951948 0.620520507 0.662624162 0.721669019 0.753157304 0.768006064 0.771677254 0.776096719 0.779700649 0.780650852 0.791339611 0.797418763 0.807920100 0.824228543 0.825524856 0.826867831 0.837743683 0.851362318 0.855132396 0.857277736 0.878088094 0.890582172 0.902061175 0.910104239 0.914719678 0.920097802 0.923126881 0.925924509 0.935434182 0.967453443 1.069262709 1.098661994 1.286467983</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.64036327" y3="-0.93032769" z3="1.44758013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99858712" y3="-0.20287559" z3="2.19830607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.3912815" y3="-0.96311208" z3="0.63947102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.70324558" y3="-0.53340595" z3="1.02102666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.42580537" y3="-2.31556662" z3="2.05462702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17663284" y3="-3.03058904" z3="1.24858851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.3746163" y3="-2.67443581" z3="2.49799019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32445595" y3="-2.38379428" z3="3.11547208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.35518715" y3="-2.09407097" z3="2.66124909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.21049793" y3="-3.42427344" z3="3.45600193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59328017" y3="-1.50392039" z3="4.34295283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.60224134" y3="-1.73921916" z3="4.73203169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.56940972" y3="-0.43275858" z3="4.06953931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.60911256" y3="-1.76953406" z3="5.44987457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.56478787" y3="-1.0612157" z3="6.77874157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.00873403" y3="-1.82463119" z3="6.20319413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.76379894" y3="-1.53481599" z3="7.75672209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.68689481" y3="0.18192602" z3="6.94250585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28236962" y3="1.00749256" z3="7.37632446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37336175" y3="0.52994431" z3="5.94089193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.55177057" y3="-0.04181999" z3="7.81340805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22994997" y3="0.82475907" z3="7.70173699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.11196125" y3="-0.91951713" z3="7.43670654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.24591666" y3="-0.23413185" z3="9.30096042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.42059819" y3="-1.10404269" z3="9.44057189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31827642" y3="0.64550053" z3="9.66630303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.4995131" y3="-0.42313641" z3="10.15162384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17405449" y3="0.44782491" z3="10.0681885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24685733" y3="-0.55258726" z3="11.21794229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.06612656" y3="-1.31532113" z3="9.83046003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.57916992" y3="-2.97150923" z3="5.92427942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.70788775" y3="-2.82439309" z3="7.0431933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.87394254" y3="-0.76244759" z3="6.07592639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98147704" y3="0.23999323" z3="5.6460851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79844681" y3="2.69995978" z3="9.05845891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.40577473" y3="2.58491076" z3="9.97376156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.00165824" y3="3.70113928" z3="8.64219651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73526494" y3="2.66856294" z3="9.35758525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11140027" y3="1.60273602" z3="8.04430157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.17124328" y3="1.67247974" z3="7.73579635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.51387431" y3="1.77205895" z3="7.13220261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83510919" y3="0.20853484" z3="8.59638156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4274777" y3="0.06059824" z3="9.52109641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.78214455" y3="0.09312451" z3="8.9053251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.22749101" y3="-0.95499353" z3="7.71353622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.96963848" y3="-2.13219906" z3="8.12139891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.16809472" y3="-0.78756295" z3="7.14283393">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6404,-.9303,1.4476;-5.9986,-.2029,2.1983;-6.3913,-.9631,.6395;-4.7032,-.5334,1.021;-5.4258,-2.3156,2.0546;-5.1766,-3.0306,1.2486;-6.3746,-2.6744,2.498;-4.3245,-2.3838,3.1155;-3.3552,-2.0941,2.6612;-4.2105,-3.4243,3.456;-4.5933,-1.5039,4.343;-5.6022,-1.7392,4.732;-4.5694,-.4328,4.0695;-3.6091,-1.7695,5.4499;-1.5648,-1.0612,6.7787;-1.0087,-1.8246,6.2032;-1.7638,-1.5348,7.7567;-.6869,.1819,6.9425;-1.2824,1.0075,7.3763;-.3734,.5299,5.9409;.5518,-.0418,7.8134;1.2299,.8248,7.7017;1.112,-.9195,7.4367;.2459,-.2341,9.301;-.4206,-1.104,9.4406;-.3183,.6455,9.6663;1.4995,-.4231,10.1516;2.1741,.4478,10.0682;1.2469,-.5526,11.2179;2.0661,-1.3153,9.8305;-3.5792,-2.9715,5.9243;-3.7079,-2.8244,7.0432;-2.8739,-.7624,6.0759;-2.9815,.24,5.6461;-3.7984,2.7,9.0585;-4.4058,2.5849,9.9738;-4.0017,3.7011,8.6422;-2.7353,2.6686,9.3576;-4.1114,1.6027,8.0443;-5.1712,1.6725,7.7358;-3.5139,1.7721,7.1322;-3.8351,.2085,8.5964;-4.4275,.0606,9.5211;-2.7821,.0931,8.9053;-4.2275,-.955,7.7135;-3.9696,-2.1322,8.1214;-5.1681,-.7876,7.1428;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264011086394</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">0.007837482956 0.000946542041 0.027529572163 0.008422131513</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123842206 -0.001840395 0.000128816 0.000202812 0.000250249 0.000408423 0.000587049 0.000821411 0.001771013 0.002223828 0.002603767 0.002894241 0.003300032 0.003616466 0.004919432 0.005394953 0.006558572 0.007307327 0.008917446 0.009874072 0.010878412 0.011780749 0.014702911 0.016698348 0.018000829 0.020713623 0.021527468 0.024119739 0.026672152 0.029198855 0.030072067 0.035101864 0.039047957 0.039482669 0.041370061 0.044396504 0.045100546 0.047065897 0.049541545 0.050403407 0.051035932 0.052262537 0.053067791 0.055142931 0.055640495 0.057406507 0.060780907 0.063587570 0.066031882 0.066443967 0.069257834 0.072742000 0.075007883 0.075796535 0.077514925 0.078862587 0.080606191 0.082211265 0.087144046 0.092064888 0.092696313 0.093999254 0.105847605 0.108951168 0.112262512 0.115018055 0.116263447 0.116771040 0.117927984 0.122795512 0.131366520 0.134633642 0.140933634 0.144195894 0.149676505 0.152164611 0.154510922 0.156465792 0.159512237 0.167178310 0.183730707 0.185169558 0.188606660 0.191814792 0.199675172 0.200198559 0.206425873 0.220031670 0.225808513 0.237895769 0.255357725 0.282769702 0.297987651 0.315137814 0.353020360 0.366379311 0.389886100 0.423631604 0.493216999 0.543732716 0.553899663 0.596032307 0.608956268 0.620584518 0.662650246 0.721668035 0.753157430 0.768006161 0.771677790 0.776149612 0.779701507 0.780652173 0.791341256 0.797419234 0.807932173 0.824323323 0.825531150 0.826872885 0.838951586 0.851521999 0.855944000 0.861045584 0.878088116 0.890785678 0.902062964 0.910168222 0.914720009 0.920135484 0.923196803 0.926273601 0.935442552 0.967539705 1.069269181 1.098701968 1.286507753</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.62259239" y3="-0.9234746" z3="1.4466591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.99160098" y3="-0.20174316" z3="2.19522921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.36375193" y3="-0.95465678" z3="0.6300493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.67873066" y3="-0.52503076" z3="1.02802591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.41246075" y3="-2.31267267" z3="2.04712706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15223289" y3="-3.01958786" z3="1.24065846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.36379952" y3="-2.67651077" z3="2.47830256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31827264" y3="-2.3837859" z3="3.11501832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34873445" y3="-2.08644611" z3="2.6776733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.20984986" y3="-3.42932955" z3="3.45719692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59914792" y3="-1.50844901" z3="4.34621419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.60980486" y3="-1.75218952" z3="4.73072094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5884611" y3="-0.44023971" z3="4.08665557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.61931758" y3="-1.77436293" z3="5.45699823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.57425435" y3="-1.06483384" z3="6.78370521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.02043333" y3="-1.83062963" z3="6.20891437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77148255" y3="-1.535255" z3="7.76380999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.69527707" y3="0.17836686" z3="6.94022947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28839197" y3="1.0054658" z3="7.37425942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38648707" y3="0.52318148" z3="5.93620107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54716465" y3="-0.043457" z3="7.80545296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.22392685" y3="0.82353746" z3="7.68949726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.10609095" y3="-0.921207" z3="7.42734698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.24867467" y3="-0.23435338" z3="9.29443278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.41439944" y3="-1.10616041" z3="9.43837726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31640772" y3="0.64403056" z3="9.66131409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.50685953" y3="-0.41815869" z3="10.13870789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.17798004" y3="0.45474085" z3="10.05031398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25989539" y3="-0.54659692" z3="11.20639465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.07435412" y3="-1.30916438" z3="9.81609629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.59150428" y3="-2.97550431" z3="5.9334446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.71897634" y3="-2.82687373" z3="7.0522826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.88453926" y3="-0.76656962" z3="6.08277109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9914371" y3="0.23516013" z3="5.65082356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.792382" y3="2.70166152" z3="9.05888101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39286167" y3="2.58973017" z3="9.97906477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99644653" y3="3.70252361" z3="8.64229592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72698564" y3="2.6683311" z3="9.34982377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.11561048" y3="1.6032712" z3="8.04925058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.1773756" y3="1.67535862" z3="7.74799729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.52399773" y3="1.76912175" z3="7.13265306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.83930618" y3="0.2094186" z3="8.60227109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42879026" y3="0.06330172" z3="9.52918681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.78539679" y3="0.09330189" z3="8.90784472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.23522685" y3="-0.95499117" z3="7.72155528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.97887158" y3="-2.1320271" z3="8.13107022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.17683089" y3="-0.78690453" z3="7.1525527">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6226,-.9235,1.4467;-5.9916,-.2017,2.1952;-6.3638,-.9547,.63;-4.6787,-.525,1.028;-5.4125,-2.3127,2.0471;-5.1522,-3.0196,1.2407;-6.3638,-2.6765,2.4783;-4.3183,-2.3838,3.115;-3.3487,-2.0864,2.6777;-4.2098,-3.4293,3.4572;-4.5991,-1.5084,4.3462;-5.6098,-1.7522,4.7307;-4.5885,-.4402,4.0867;-3.6193,-1.7744,5.457;-1.5743,-1.0648,6.7837;-1.0204,-1.8306,6.2089;-1.7715,-1.5353,7.7638;-.6953,.1784,6.9402;-1.2884,1.0055,7.3743;-.3865,.5232,5.9362;.5472,-.0435,7.8055;1.2239,.8235,7.6895;1.1061,-.9212,7.4273;.2487,-.2344,9.2944;-.4144,-1.1062,9.4384;-.3164,.644,9.6613;1.5069,-.4182,10.1387;2.178,.4547,10.0503;1.2599,-.5466,11.2064;2.0744,-1.3092,9.8161;-3.5915,-2.9755,5.9334;-3.719,-2.8269,7.0523;-2.8845,-.7666,6.0828;-2.9914,.2352,5.6508;-3.7924,2.7017,9.0589;-4.3929,2.5897,9.9791;-3.9964,3.7025,8.6423;-2.727,2.6683,9.3498;-4.1156,1.6033,8.0493;-5.1774,1.6754,7.748;-3.524,1.7691,7.1327;-3.8393,.2094,8.6023;-4.4288,.0633,9.5292;-2.7854,.0933,8.9078;-4.2352,-.955,7.7216;-3.9789,-2.132,8.1311;-5.1768,-.7869,7.1526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264039891319</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">0.007089816608 0.000831356388 0.025607176527 0.008421280936</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123843205 -0.001406389 0.000129276 0.000202824 0.000250338 0.000408836 0.000586860 0.000822618 0.001796764 0.002227965 0.002603941 0.002896519 0.003300423 0.003617149 0.004934725 0.005395974 0.006567732 0.007307601 0.008918689 0.009880953 0.010878669 0.011790085 0.014704258 0.016698472 0.018002562 0.020726160 0.021530548 0.024144990 0.026674715 0.029199019 0.030072871 0.035109098 0.039048210 0.039482696 0.041380973 0.044412185 0.045144949 0.047067257 0.049583236 0.050408808 0.051036411 0.052263756 0.053068025 0.055144244 0.055698562 0.057451489 0.060783612 0.063611312 0.066032290 0.066444332 0.069261722 0.072743146 0.075020874 0.075797252 0.077515260 0.078864687 0.080609885 0.082216406 0.087145373 0.092064803 0.092714402 0.093999781 0.105852806 0.108955607 0.112265878 0.115029298 0.116269170 0.116771499 0.117928027 0.122966391 0.131809986 0.135430834 0.140934137 0.144304891 0.149697126 0.152315821 0.154511527 0.156483167 0.159695233 0.167232700 0.184140533 0.185279500 0.188606709 0.191816771 0.199846774 0.200204109 0.206447081 0.220174169 0.226014735 0.238035396 0.255378422 0.282795775 0.297995758 0.315216858 0.353057788 0.366511736 0.389890361 0.423690408 0.493295236 0.543793081 0.553903914 0.596167748 0.608962758 0.620732772 0.662684107 0.721688430 0.753158232 0.768006248 0.771680148 0.776210658 0.779702744 0.780653127 0.791342697 0.797419734 0.807935910 0.824453693 0.825537070 0.826878645 0.839524054 0.851580335 0.856060989 0.865277849 0.878088804 0.890964707 0.902063288 0.910229049 0.914721023 0.920179395 0.923260976 0.926664918 0.935446097 0.967574756 1.069269679 1.098738009 1.286532357</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.60568379" y3="-0.91812484" z3="1.44259068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.98352577" y3="-0.20018617" z3="2.19287147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.33929713" y3="-0.94833066" z3="0.6184205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.66228073" y3="-0.51130627" z3="1.0383314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.39501506" y3="-2.30751207" z3="2.04122799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12662572" y3="-3.01376816" z3="1.23324198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34946432" y3="-2.67659306" z3="2.46217845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31451949" y3="-2.38032678" z3="3.12196073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33930885" y3="-2.07740367" z3="2.69134037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.1991835" y3="-3.42478166" z3="3.45152379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61256434" y3="-1.51829545" z3="4.35490465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.62190677" y3="-1.77382404" z3="4.73098061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.60426142" y3="-0.44540102" z3="4.09542341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.63304306" y3="-1.78018888" z3="5.46680006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.58373853" y3="-1.06863445" z3="6.78716112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.03206761" y3="-1.83762536" z3="6.21487259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.77869704" y3="-1.53397541" z3="7.7698347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.70312142" y3="0.17436199" z3="6.93616518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29395684" y3="1.00282351" z3="7.37087213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39879781" y3="0.5165164" z3="5.9298149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.54341638" y3="-0.04518388" z3="7.79629489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21892005" y3="0.82235074" z3="7.67632622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.10165584" y3="-0.92292336" z3="7.41692704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25118143" y3="-0.23438677" z3="9.28685273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.40973744" y3="-1.10737199" z3="9.43435918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31457554" y3="0.6432548" z3="9.65464666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51290552" y3="-0.4143288" z3="10.12759797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.18180415" y3="0.4608236" z3="10.03797027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26898049" y3="-0.54399523" z3="11.19636547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08229624" y3="-1.30343548" z3="9.80282373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.60532501" y3="-2.98019065" z3="5.94610866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.72940278" y3="-2.82868118" z3="7.06408891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.89529536" y3="-0.77171632" z3="6.08778764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00240982" y3="0.22921158" z3="5.65396972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78624403" y3="2.70352436" z3="9.05915153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.38048003" y3="2.59438687" z3="9.98371045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99111383" y3="3.7041232" z3="8.64230424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7189106" y3="2.66848941" z3="9.34271592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1187663" y3="1.60409323" z3="8.0536154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18222416" y3="1.67835321" z3="7.7589871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.53251007" y3="1.76676645" z3="7.13302161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84256979" y3="0.21064305" z3="8.60767048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42909653" y3="0.06667502" z3="9.53675326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.78781778" y3="0.0935686" z3="8.91003243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.24288438" y3="-0.95471173" z3="7.73047253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.9869386" y3="-2.13118068" z3="8.14144793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.18528285" y3="-0.78624474" z3="7.16283314">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.6057,-.9181,1.4426;-5.9835,-.2002,2.1929;-6.3393,-.9483,.6184;-4.6623,-.5113,1.0383;-5.395,-2.3075,2.0412;-5.1266,-3.0138,1.2332;-6.3495,-2.6766,2.4622;-4.3145,-2.3803,3.122;-3.3393,-2.0774,2.6913;-4.1992,-3.4248,3.4515;-4.6126,-1.5183,4.3549;-5.6219,-1.7738,4.731;-4.6043,-.4454,4.0954;-3.633,-1.7802,5.4668;-1.5837,-1.0686,6.7872;-1.0321,-1.8376,6.2149;-1.7787,-1.534,7.7698;-.7031,.1744,6.9362;-1.294,1.0028,7.3709;-.3988,.5165,5.9298;.5434,-.0452,7.7963;1.2189,.8224,7.6763;1.1017,-.9229,7.4169;.2512,-.2344,9.2869;-.4097,-1.1074,9.4344;-.3146,.6433,9.6546;1.5129,-.4143,10.1276;2.1818,.4608,10.038;1.269,-.544,11.1964;2.0823,-1.3034,9.8028;-3.6053,-2.9802,5.9461;-3.7294,-2.8287,7.0641;-2.8953,-.7717,6.0878;-3.0024,.2292,5.654;-3.7862,2.7035,9.0592;-4.3805,2.5944,9.9837;-3.9911,3.7041,8.6423;-2.7189,2.6685,9.3427;-4.1188,1.6041,8.0536;-5.1822,1.6784,7.759;-3.5325,1.7668,7.133;-3.8426,.2106,8.6077;-4.4291,.0667,9.5368;-2.7878,.0936,8.91;-4.2429,-.9547,7.7305;-3.9869,-2.1312,8.1414;-5.1853,-.7862,7.1628;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264065801499</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">0.005845138788 0.000690460657 0.028306883794 0.008422261238</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123844584 -0.000933110 0.000129987 0.000209044 0.000250584 0.000409028 0.000587300 0.000824875 0.001814207 0.002228121 0.002604574 0.002902330 0.003300880 0.003618187 0.004959429 0.005399227 0.006581645 0.007311094 0.008919534 0.009895047 0.010878967 0.011789749 0.014705649 0.016703804 0.018008130 0.020729269 0.021533271 0.024155797 0.026675644 0.029199233 0.030076351 0.035113478 0.039048305 0.039482738 0.041388673 0.044431016 0.045160674 0.047070627 0.049629883 0.050411758 0.051037414 0.052264698 0.053068443 0.055145147 0.055719154 0.057461359 0.060790259 0.063646092 0.066033225 0.066445316 0.069269437 0.072744293 0.075088348 0.075797513 0.077516300 0.078866958 0.080615236 0.082219488 0.087147954 0.092065646 0.092724072 0.094000167 0.105855731 0.108959050 0.112269006 0.115034182 0.116271035 0.116772285 0.117928145 0.123076697 0.132001148 0.136086024 0.140934437 0.144376665 0.149701471 0.152386742 0.154511746 0.156488618 0.159816520 0.167260318 0.184317941 0.185390458 0.188606755 0.191827060 0.199966021 0.200209334 0.206465238 0.220269672 0.226109479 0.238172658 0.255389771 0.282807274 0.298011918 0.315336030 0.353108528 0.366613789 0.389891032 0.423832374 0.493325384 0.543816451 0.553908087 0.596285924 0.608969666 0.620887782 0.662723433 0.721743311 0.753159000 0.768006318 0.771681598 0.776267825 0.779703223 0.780653323 0.791342602 0.797421677 0.807935970 0.824695035 0.825557511 0.826894153 0.839700173 0.851600379 0.856097970 0.868416490 0.878103569 0.891018720 0.902065566 0.910289794 0.914721544 0.920300571 0.923307607 0.926950852 0.935446223 0.967578701 1.069269599 1.098753155 1.286546983</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.58751343" y3="-0.91079059" z3="1.44395787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.97701266" y3="-0.19915238" z3="2.19198753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.31099025" y3="-0.93694" z3="0.61126872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.63732878" y3="-0.50249512" z3="1.05065853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.38158788" y3="-2.3049941" z3="2.03358393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.10187798" y3="-3.0018734" z3="1.22500648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.33982736" y3="-2.67745085" z3="2.44351545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.30725057" y3="-2.38115908" z3="3.12181652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33193941" y3="-2.06959587" z3="2.70515232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.19448179" y3="-3.4295362" z3="3.45122782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61892505" y3="-1.52485015" z3="4.35925353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.62828499" y3="-1.79094377" z3="4.72960256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.62110163" y3="-0.45289105" z3="4.10720135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.64399881" y3="-1.78521705" z3="5.4748748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.59346981" y3="-1.07209244" z3="6.79107601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.04421457" y3="-1.8435508" z3="6.2195456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.78648012" y3="-1.53433143" z3="7.77593013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71142684" y3="0.17066233" z3="6.93300584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30003654" y3="1.00070467" z3="7.36774325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4111115" y3="0.50964746" z3="5.92428497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53865409" y3="-0.04741015" z3="7.78825858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.21332529" y3="0.82007677" z3="7.66380347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.0954796" y3="-0.92551177" z3="7.40771198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25345283" y3="-0.2342767" z3="9.28037468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.40522777" y3="-1.10777232" z3="9.43292665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31161621" y3="0.64338878" z3="9.64901203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.51963142" y3="-0.41064567" z3="10.114029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.18604596" y3="0.46437084" z3="10.01657756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28336784" y3="-0.53651246" z3="11.183988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.08796441" y3="-1.3002978" z3="9.78910003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.61785792" y3="-2.98417186" z3="5.95686944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74020737" y3="-2.83036307" z3="7.0746742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.90642938" y3="-0.77565197" z3="6.09430316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01337248" y3="0.22390185" z3="5.65759599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78236385" y3="2.7056645" z3="9.0596958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37139045" y3="2.59917205" z3="9.98785025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98789238" y3="3.70586464" z3="8.64225216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71348948" y3="2.6692288" z3="9.33714018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12253505" y3="1.60499445" z3="8.058183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.18734878" y3="1.68085843" z3="7.76900624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.5408034" y3="1.7645498" z3="7.13421835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.84625099" y3="0.21217779" z3="8.61370201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.42976448" y3="0.07049973" z3="9.54502165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.79059781" y3="0.09440994" z3="8.91266588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.2503415" y3="-0.95428241" z3="7.73943775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-3.9950479" y3="-2.13033405" z3="8.15220561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.19400826" y3="-0.78574106" z3="7.17405495">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5875,-.9108,1.444;-5.977,-.1992,2.192;-6.311,-.9369,.6113;-4.6373,-.5025,1.0507;-5.3816,-2.305,2.0336;-5.1019,-3.0019,1.225;-6.3398,-2.6775,2.4435;-4.3073,-2.3812,3.1218;-3.3319,-2.0696,2.7052;-4.1945,-3.4295,3.4512;-4.6189,-1.5249,4.3593;-5.6283,-1.7909,4.7296;-4.6211,-.4529,4.1072;-3.644,-1.7852,5.4749;-1.5935,-1.0721,6.7911;-1.0442,-1.8436,6.2195;-1.7865,-1.5343,7.7759;-.7114,.1707,6.933;-1.3,1.0007,7.3677;-.4111,.5096,5.9243;.5387,-.0474,7.7883;1.2133,.8201,7.6638;1.0955,-.9255,7.4077;.2535,-.2343,9.2804;-.4052,-1.1078,9.4329;-.3116,.6434,9.649;1.5196,-.4106,10.114;2.186,.4644,10.0166;1.2834,-.5365,11.184;2.088,-1.3003,9.7891;-3.6179,-2.9842,5.9569;-3.7402,-2.8304,7.0747;-2.9064,-.7757,6.0943;-3.0134,.2239,5.6576;-3.7824,2.7057,9.0597;-4.3714,2.5992,9.9879;-3.9879,3.7059,8.6423;-2.7135,2.6692,9.3371;-4.1225,1.605,8.0582;-5.1873,1.6809,7.769;-3.5408,1.7645,7.1342;-3.8463,.2122,8.6137;-4.4298,.0705,9.545;-2.7906,.0944,8.9127;-4.2503,-.9543,7.7394;-3.995,-2.1303,8.1522;-5.194,-.7857,7.1741;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264087146059</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">0.003832504411 0.000538569995 0.026431989806 0.008419977724</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123845733 -0.000599367 0.000131777 0.000208966 0.000250652 0.000409278 0.000587416 0.000826559 0.001825911 0.002228142 0.002608498 0.002910520 0.003302013 0.003620371 0.004985587 0.005407488 0.006597927 0.007316400 0.008920205 0.009907762 0.010879357 0.011798740 0.014708384 0.016714377 0.018017185 0.020730282 0.021536523 0.024158571 0.026675938 0.029199300 0.030082487 0.035114382 0.039048308 0.039482805 0.041393080 0.044448702 0.045164210 0.047075896 0.049667939 0.050412449 0.051040614 0.052265550 0.053068517 0.055145920 0.055726850 0.057464762 0.060800324 0.063667124 0.066034658 0.066448513 0.069277798 0.072745008 0.075237124 0.075798002 0.077517033 0.078867607 0.080625279 0.082221780 0.087152832 0.092070675 0.092736337 0.094000530 0.105856325 0.108960253 0.112270258 0.115033882 0.116271750 0.116774475 0.117928930 0.123155359 0.132073225 0.136484904 0.140935352 0.144412896 0.149701797 0.152400541 0.154512244 0.156490438 0.159869463 0.167277892 0.184372278 0.185450389 0.188606781 0.191883706 0.200025119 0.200222295 0.206471953 0.220344132 0.226234223 0.238419960 0.255401957 0.282809092 0.298019743 0.315404096 0.353133748 0.366628120 0.389891786 0.423989682 0.493342531 0.543828217 0.553911319 0.596412096 0.608975938 0.621058337 0.662777184 0.721798804 0.753159967 0.768006394 0.771682993 0.776276850 0.779704032 0.780653473 0.791342734 0.797429316 0.807938068 0.824941554 0.825583065 0.826913996 0.839838538 0.851607005 0.856111344 0.869953229 0.878130377 0.891018935 0.902065811 0.910340465 0.914725007 0.920555370 0.923359260 0.927127459 0.935453683 0.967579776 1.069273889 1.098761876 1.286549868</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.56971462" y3="-0.90466818" z3="1.44030609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.96819974" y3="-0.19651207" z3="2.18918357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.28455826" y3="-0.93065215" z3="0.59995499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.61985163" y3="-0.48844113" z3="1.06085382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.36412361" y3="-2.29944985" z3="2.02890268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07568701" y3="-2.99594398" z3="1.2192519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.32389639" y3="-2.67868608" z3="2.42573635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3038517" y3="-2.37764193" z3="3.12881086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32391313" y3="-2.0603382" z3="2.72224812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.18667064" y3="-3.42621955" z3="3.44791128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63171552" y3="-1.53347518" z3="4.36765525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.63989932" y3="-0.4590126" z3="4.12118633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.65692102" y3="-1.79116014" z3="5.48446386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.60230375" y3="-1.07590278" z3="6.79428611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.05517746" y3="-1.84977695" z3="6.22405032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.79257304" y3="-1.53414194" z3="7.78131469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.71906563" y3="0.16681727" z3="6.92904675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3051316" y3="0.99804113" z3="7.36498503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42398574" y3="0.50339144" z3="5.91816431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53523763" y3="-0.04953852" z3="7.77822386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20923513" y3="0.8177227" z3="7.6489182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.09011144" y3="-0.92847446" z3="7.39680059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25682358" y3="-0.23372978" z3="9.27189561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.40114218" y3="-1.10733132" z3="9.42839148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3072355" y3="0.64416658" z3="9.64170356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.52636923" y3="-0.40837035" z3="10.10180924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19258091" y3="0.46818741" z3="10.0040895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29182577" y3="-0.53572938" z3="11.17322393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.09481072" y3="-1.29709306" z3="9.77436326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.63077427" y3="-2.98902047" z3="5.96912227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.74933943" y3="-2.83266324" z3="7.08619681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.91685977" y3="-0.78075088" z3="6.09977225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02411201" y3="0.21817829" z3="5.66128148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77963737" y3="2.70811646" z3="9.05979259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36481391" y3="2.60423793" z3="9.99062531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98550521" y3="3.70783209" z3="8.64134777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70967398" y3="2.6706952" z3="9.33274197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12560271" y3="1.60604185" z3="8.06180754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19141027" y3="1.68311521" z3="7.7767675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.54729369" y3="1.76296344" z3="7.13525967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8493112" y3="0.21386992" z3="8.61902144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4305235" y3="0.07444039" z3="9.5521409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.79300876" y3="0.09576925" z3="8.91555887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.25688373" y3="-0.95410102" z3="7.74830219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.00183226" y3="-2.12942454" z3="8.16295305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.20169182" y3="-0.7855542" z3="7.18457984">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5697,-.9047,1.4403;-5.9682,-.1965,2.1892;-6.2846,-.9307,.6;-4.6199,-.4884,1.0609;-5.3641,-2.2994,2.0289;-5.0757,-2.9959,1.2193;-6.3239,-2.6787,2.4257;-4.3039,-2.3776,3.1288;-3.3239,-2.0603,2.7222;-4.1867,-3.4262,3.4479;-4.6317,-1.5335,4.3677;-5.6406,-1.8104,4.7303;-4.6399,-.459,4.1212;-3.6569,-1.7912,5.4845;-1.6023,-1.0759,6.7943;-1.0552,-1.8498,6.2241;-1.7926,-1.5341,7.7813;-.7191,.1668,6.929;-1.3051,.998,7.365;-.424,.5034,5.9182;.5352,-.0495,7.7782;1.2092,.8177,7.6489;1.0901,-.9285,7.3968;.2568,-.2337,9.2719;-.4011,-1.1073,9.4284;-.3072,.6442,9.6417;1.5264,-.4084,10.1018;2.1926,.4682,10.0041;1.2918,-.5357,11.1732;2.0948,-1.2971,9.7744;-3.6308,-2.989,5.9691;-3.7493,-2.8327,7.0862;-2.9169,-.7808,6.0998;-3.0241,.2182,5.6613;-3.7796,2.7081,9.0598;-4.3648,2.6042,9.9906;-3.9855,3.7078,8.6413;-2.7097,2.6707,9.3327;-4.1256,1.606,8.0618;-5.1914,1.6831,7.7768;-3.5473,1.763,7.1353;-3.8493,.2139,8.619;-4.4305,.0744,9.5521;-2.793,.0958,8.9156;-4.2569,-.9541,7.7483;-4.0018,-2.1294,8.163;-5.2017,-.7856,7.1846;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264103059930</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">0.002550268661 0.000463029987 0.027333355861 0.008418798922</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123846499 -0.000449973 0.000131754 0.000209995 0.000250789 0.000409468 0.000592697 0.000829582 0.001826472 0.002228604 0.002618226 0.002922183 0.003305098 0.003621856 0.005000006 0.005412984 0.006612593 0.007325891 0.008920679 0.009918444 0.010880511 0.011811931 0.014711515 0.016720974 0.018028033 0.020732955 0.021538051 0.024160067 0.026676478 0.029199521 0.030089898 0.035114558 0.039048350 0.039482998 0.041396008 0.044459954 0.045164604 0.047079624 0.049695156 0.050412945 0.051044201 0.052266308 0.053068745 0.055146769 0.055727647 0.057466241 0.060814590 0.063684698 0.066036455 0.066453776 0.069292501 0.072745808 0.075491230 0.075801886 0.077518044 0.078868245 0.080664133 0.082223100 0.087170176 0.092079494 0.092754413 0.094004007 0.105856311 0.108961504 0.112271386 0.115033967 0.116271750 0.116775856 0.117929870 0.123200054 0.132102045 0.136704311 0.140936612 0.144428945 0.149704098 0.152400087 0.154513692 0.156497706 0.159890569 0.167285947 0.184391221 0.185497172 0.188607103 0.191943207 0.200046598 0.200229922 0.206479465 0.220364302 0.226269583 0.238551334 0.255412552 0.282810170 0.298026501 0.315488357 0.353151671 0.366634866 0.389891996 0.424129448 0.493348763 0.543828227 0.553912826 0.596462834 0.608977694 0.621134439 0.662813241 0.721852617 0.753160382 0.768006460 0.771683487 0.776283702 0.779704371 0.780653677 0.791343276 0.797435853 0.807943599 0.825219569 0.825677631 0.826957628 0.839862295 0.851609238 0.856114642 0.870614531 0.878177421 0.891079652 0.902066244 0.910363731 0.914725452 0.920996006 0.923440261 0.927233574 0.935467879 0.967592029 1.069276614 1.098763045 1.286550502</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.55364816" y3="-0.89758817" z3="1.44248245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.96373675" y3="-0.19741011" z3="2.19018093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.25973531" y3="-0.92026799" z3="0.59453531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.59905548" y3="-0.47766794" z3="1.07304946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.34876083" y3="-2.29604994" z3="2.02147954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.04835365" y3="-2.98166098" z3="1.21094886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.31251692" y3="-2.67927395" z3="2.41006804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29543637" y3="-2.37623533" z3="3.12995838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31509089" y3="-2.04946585" z3="2.73522563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17680322" y3="-3.42720008" z3="3.44566744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63895974" y3="-1.54127522" z3="4.37283754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64668929" y3="-1.83044386" z3="4.72819305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.65589895" y3="-0.46603715" z3="4.13107532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.66872132" y3="-1.79643663" z3="5.49320043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.61190921" y3="-1.0800733" z3="6.79817807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.06726068" y3="-1.85666702" z3="6.22932153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80019888" y3="-1.53460655" z3="7.78742119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.72700066" y3="0.16208059" z3="6.9259106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31080845" y3="0.99479561" z3="7.36209697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43572006" y3="0.49583326" z3="5.9127533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.53085552" y3="-0.05292811" z3="7.7703903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20441712" y3="0.8140966" z3="7.63640364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.08411634" y3="-0.93249907" z3="7.38796387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.25942876" y3="-0.23407621" z3="9.2657797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.39666193" y3="-1.10786929" z3="9.42770154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30347189" y3="0.6443389" z3="9.6360353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.53351636" y3="-0.40522729" z3="10.08835139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.19770043" y3="0.47014657" z3="9.98070746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30772613" y3="-0.52662349" z3="11.16091336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10006728" y3="-1.29549174" z3="9.76187543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.64450462" y3="-2.99310883" z3="5.98088723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76050618" y3="-2.83420116" z3="7.09751232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.92778152" y3="-0.78525846" z3="6.10592287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.03459212" y3="0.21228404" z3="5.66453025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77728476" y3="2.71079292" z3="9.0593841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35883416" y3="2.60989992" z3="9.99282296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98308433" y3="3.70998665" z3="8.63967505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70626127" y3="2.67200751" z3="9.32806764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.12920585" y3="1.60716062" z3="8.06520143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.19594482" y3="1.68559857" z3="7.78399374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.554076" y3="1.76079191" z3="7.1361515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.85341234" y3="0.21586062" z3="8.62471094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43244789" y3="0.07926587" z3="9.55956569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.7965425" y3="0.09710885" z3="8.91896472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.26440459" y3="-0.95353986" z3="7.75750566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.00967608" y3="-2.12822649" z3="8.17412384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21031427" y3="-0.78530168" z3="7.19562586">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5536,-.8976,1.4425;-5.9637,-.1974,2.1902;-6.2597,-.9203,.5945;-4.5991,-.4777,1.073;-5.3488,-2.296,2.0215;-5.0484,-2.9817,1.2109;-6.3125,-2.6793,2.4101;-4.2954,-2.3762,3.13;-3.3151,-2.0495,2.7352;-4.1768,-3.4272,3.4457;-4.639,-1.5413,4.3728;-5.6467,-1.8304,4.7282;-4.6559,-.466,4.1311;-3.6687,-1.7964,5.4932;-1.6119,-1.0801,6.7982;-1.0673,-1.8567,6.2293;-1.8002,-1.5346,7.7874;-.727,.1621,6.9259;-1.3108,.9948,7.3621;-.4357,.4958,5.9128;.5309,-.0529,7.7704;1.2044,.8141,7.6364;1.0841,-.9325,7.388;.2594,-.2341,9.2658;-.3967,-1.1079,9.4277;-.3035,.6443,9.636;1.5335,-.4052,10.0884;2.1977,.4701,9.9807;1.3077,-.5266,11.1609;2.1001,-1.2955,9.7619;-3.6445,-2.9931,5.9809;-3.7605,-2.8342,7.0975;-2.9278,-.7853,6.1059;-3.0346,.2123,5.6645;-3.7773,2.7108,9.0594;-4.3588,2.6099,9.9928;-3.9831,3.71,8.6397;-2.7063,2.672,9.3281;-4.1292,1.6072,8.0652;-5.1959,1.6856,7.784;-3.5541,1.7608,7.1362;-3.8534,.2159,8.6247;-4.4324,.0793,9.5596;-2.7965,.0971,8.919;-4.2644,-.9535,7.7575;-4.0097,-2.1282,8.1741;-5.2103,-.7853,7.1956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264113906033</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">0.002407942469 0.000441236586 0.027115896981 0.008423606141</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123847141 -0.000427742 0.000142901 0.000211328 0.000251500 0.000412221 0.000596636 0.000830267 0.001828527 0.002228992 0.002627738 0.002930993 0.003306807 0.003622923 0.005004154 0.005416484 0.006624939 0.007333812 0.008921037 0.009923764 0.010882716 0.011820644 0.014715348 0.016725195 0.018035691 0.020737294 0.021539482 0.024167323 0.026677648 0.029199825 0.030095453 0.035114803 0.039048475 0.039483900 0.041397481 0.044464335 0.045164564 0.047081473 0.049708474 0.050413439 0.051048616 0.052267375 0.053068839 0.055148399 0.055728634 0.057472878 0.060827188 0.063685570 0.066038628 0.066459870 0.069312311 0.072747739 0.075742615 0.075860255 0.077518938 0.078868800 0.080743070 0.082224927 0.087201482 0.092094736 0.092798419 0.094014689 0.105856788 0.108962922 0.112271638 0.115034164 0.116271956 0.116776990 0.117931297 0.123226954 0.132110760 0.136800426 0.140937826 0.144434129 0.149713277 0.152416977 0.154516750 0.156516439 0.159898794 0.167295449 0.184396036 0.185523195 0.188607714 0.192040271 0.200050298 0.200240865 0.206483588 0.220382021 0.226313526 0.238729609 0.255445966 0.282821269 0.298030113 0.315521385 0.353152472 0.366643600 0.389892014 0.424206908 0.493355431 0.543828706 0.553913376 0.596502480 0.608978327 0.621189521 0.662849086 0.721880774 0.753160570 0.768006712 0.771683465 0.776291075 0.779705289 0.780653956 0.791344425 0.797442627 0.807952850 0.825360746 0.825874584 0.827029093 0.839887325 0.851609429 0.856116018 0.870733181 0.878206967 0.891240889 0.902066372 0.910379912 0.914726667 0.921509989 0.923575678 0.927317613 0.935501781 0.967601644 1.069288352 1.098763239 1.286552035</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.535756" y3="-0.88966185" z3="1.44232761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95479794" y3="-0.19227103" z3="2.19048952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.23261941" y3="-0.90995963" z3="0.58721216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.58052867" y3="-0.46325023" z3="1.0880916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.33271804" y3="-2.29039969" z3="2.01784278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.02401192" y3="-2.97576581" z3="1.20573653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.296877" y3="-2.68097381" z3="2.39055681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29151493" y3="-2.37441901" z3="3.13546517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30794643" y3="-2.04162871" z3="2.75196829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17052799" y3="-3.42693985" z3="3.44318388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64939238" y3="-1.54952248" z3="4.38056774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65664528" y3="-1.84900946" z3="4.72955232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.67402592" y3="-0.47318597" z3="4.14570774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.67975038" y3="-1.80233141" z3="5.50255993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.62021248" y3="-1.08355374" z3="6.80228458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.07739131" y3="-1.86238784" z3="6.23461701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.80650693" y3="-1.53457717" z3="7.79348643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.73418184" y3="0.15847746" z3="6.92338015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31525068" y3="0.99212819" z3="7.36152682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44869244" y3="0.49032115" z3="5.90816789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52835236" y3="-0.05571377" z3="7.76072256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.20142372" y3="0.81070107" z3="7.62152782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07893002" y3="-0.93626358" z3="7.37668084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26508441" y3="-0.23450999" z3="9.2577203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.39061014" y3="-1.10782444" z3="9.42414669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29564489" y3="0.64446368" z3="9.63011307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5432235" y3="-0.40536742" z3="10.07496463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20825288" y3="0.47066527" z3="9.96613243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32003409" y3="-0.52769852" z3="11.14939914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.10820629" y3="-1.29556808" z3="9.74550609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.65561207" y3="-2.99781785" z3="5.9931236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.76864995" y3="-2.83603171" z3="7.10918722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.93733994" y3="-0.78996383" z3="6.11190005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04423441" y3="0.20662428" z3="5.66811994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77996268" y3="2.71455021" z3="9.05731421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35959368" y3="2.61632777" z3="9.99215535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98625046" y3="3.712748" z3="8.63541429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70849725" y3="2.67601819" z3="9.32389953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13426223" y3="1.60860219" z3="8.06673761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.20144671" y3="1.68691209" z3="7.78747674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56094506" y3="1.75971864" z3="7.1362083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.85793904" y3="0.21851767" z3="8.62918035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43542129" y3="0.08439404" z3="9.56538895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.80061396" y3="0.100268" z3="8.92192742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.27085862" y3="-0.95308403" z3="7.76564593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.01599609" y3="-2.12675199" z3="8.18491522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.21776481" y3="-0.78566773" z3="7.20511855">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5358,-.8897,1.4423;-5.9548,-.1923,2.1905;-6.2326,-.91,.5872;-4.5805,-.4633,1.0881;-5.3327,-2.2904,2.0178;-5.024,-2.9758,1.2057;-6.2969,-2.681,2.3906;-4.2915,-2.3744,3.1355;-3.3079,-2.0416,2.752;-4.1705,-3.4269,3.4432;-4.6494,-1.5495,4.3806;-5.6566,-1.849,4.7296;-4.674,-.4732,4.1457;-3.6798,-1.8023,5.5026;-1.6202,-1.0836,6.8023;-1.0774,-1.8624,6.2346;-1.8065,-1.5346,7.7935;-.7342,.1585,6.9234;-1.3153,.9921,7.3615;-.4487,.4903,5.9082;.5284,-.0557,7.7607;1.2014,.8107,7.6215;1.0789,-.9363,7.3767;.2651,-.2345,9.2577;-.3906,-1.1078,9.4241;-.2956,.6445,9.6301;1.5432,-.4054,10.075;2.2083,.4707,9.9661;1.32,-.5277,11.1494;2.1082,-1.2956,9.7455;-3.6556,-2.9978,5.9931;-3.7686,-2.836,7.1092;-2.9373,-.79,6.1119;-3.0442,.2066,5.6681;-3.78,2.7146,9.0573;-4.3596,2.6163,9.9922;-3.9863,3.7127,8.6354;-2.7085,2.676,9.3239;-4.1343,1.6086,8.0667;-5.2014,1.6869,7.7875;-3.5609,1.7597,7.1362;-3.8579,.2185,8.6292;-4.4354,.0844,9.5654;-2.8006,.1003,8.9219;-4.2709,-.9531,7.7656;-4.016,-2.1268,8.1849;-5.2178,-.7857,7.2051;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264121313571</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">0.002305083376 0.000461853856 0.030346495982 0.008425520436</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123847816 -0.000452329 0.000145107 0.000214504 0.000251640 0.000416260 0.000607699 0.000830120 0.001848992 0.002229381 0.002634648 0.002933416 0.003307248 0.003623361 0.005004161 0.005416416 0.006633532 0.007335191 0.008921418 0.009926949 0.010886350 0.011822017 0.014721218 0.016724579 0.018037867 0.020745947 0.021539584 0.024185364 0.026679260 0.029200279 0.030099324 0.035115128 0.039048627 0.039484847 0.041398256 0.044464938 0.045165119 0.047081928 0.049713338 0.050413759 0.051052722 0.052268004 0.053069126 0.055150127 0.055729327 0.057482852 0.060838208 0.063686209 0.066039453 0.066465351 0.069337407 0.072752583 0.075774402 0.076157002 0.077520558 0.078869185 0.080909729 0.082228371 0.087271482 0.092114958 0.092880758 0.094036324 0.105858700 0.108965758 0.112272564 0.115035018 0.116272525 0.116777120 0.117932097 0.123238609 0.132114048 0.136852242 0.140939338 0.144435666 0.149722935 0.152478215 0.154521755 0.156526479 0.159905421 0.167308623 0.184402837 0.185557007 0.188608943 0.192097786 0.200050729 0.200247120 0.206489272 0.220382830 0.226321049 0.238786841 0.255455548 0.282822655 0.298031335 0.315565714 0.353152910 0.366648773 0.389892063 0.424242030 0.493358391 0.543837290 0.553913574 0.596507025 0.608978445 0.621195743 0.662858233 0.721895690 0.753160653 0.768007191 0.771683462 0.776291049 0.779705918 0.780654146 0.791346497 0.797446050 0.807958990 0.825418650 0.826173887 0.827178298 0.839890611 0.851609609 0.856116243 0.870761567 0.878234759 0.891529667 0.902067279 0.910380764 0.914727926 0.922004345 0.923865975 0.927456282 0.935534802 0.967605507 1.069295726 1.098763649 1.286553034</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52150281" y3="-0.88329412" z3="1.44353704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95180335" y3="-0.19564292" z3="2.19104922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.21096951" y3="-0.90338852" z3="0.58182486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.56449942" y3="-0.45045837" z3="1.09651194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.31524434" y3="-2.28610696" z3="2.01174926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.99366543" y3="-2.95942868" z3="1.1993912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.28271448" y3="-2.68192051" z3="2.37896374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28243372" y3="-2.36966367" z3="3.13892416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29868547" y3="-2.0265303" z3="2.76625084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15657413" y3="-3.4232047" z3="3.44104027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65738022" y3="-1.55703563" z3="4.38685365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66321521" y3="-1.86898126" z3="4.72691486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.6901134" y3="-0.47927537" z3="4.15712946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69197346" y3="-1.80786056" z3="5.512003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.62967852" y3="-1.08817479" z3="6.80687694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.08940276" y3="-1.87012371" z3="6.24121389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81404245" y3="-1.53470652" z3="7.80043477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74187961" y3="0.15317715" z3="6.92039095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32030874" y3="0.98843905" z3="7.35883057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46066015" y3="0.48208559" z3="5.90289632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52435037" y3="-0.05955717" z3="7.75258522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19676602" y3="0.80689428" z3="7.608908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.073311" y3="-0.94051388" z3="7.36725554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.26808491" y3="-0.23604736" z3="9.25118688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.38568491" y3="-1.11006864" z3="9.4222936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29186806" y3="0.64305969" z3="9.62422891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55050847" y3="-0.40336575" z3="10.06180264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.21265214" y3="0.47311768" z3="9.94619219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33511177" y3="-0.52308903" z3="11.13697847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.115145" y3="-1.29345007" z3="9.73148909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66990257" y3="-3.00223545" z3="6.00536762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.77982214" y3="-2.83815443" z3="7.12072744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94795507" y3="-0.79503723" z3="6.11835829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05435943" y3="0.200385" z3="5.67195202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77851344" y3="2.71785577" z3="9.05539668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35510202" y3="2.62288565" z3="9.99257137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98477552" y3="3.71523958" z3="8.63165627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70604484" y3="2.67852371" z3="9.31833391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13790686" y3="1.60967927" z3="8.06883127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.20599874" y3="1.68876719" z3="7.79286084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56729647" y3="1.75742504" z3="7.13599162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86190139" y3="0.22076694" z3="8.63417511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.43722439" y3="0.08981044" z3="9.57211492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.80394269" y3="0.10202856" z3="8.92464678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.27827587" y3="-0.95257841" z3="7.77471289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.02393582" y3="-2.12548052" z3="8.19627442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22615628" y3="-0.7854288" z3="7.21567287">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5215,-.8833,1.4435;-5.9518,-.1956,2.191;-6.211,-.9034,.5818;-4.5645,-.4505,1.0965;-5.3152,-2.2861,2.0117;-4.9937,-2.9594,1.1994;-6.2827,-2.6819,2.379;-4.2824,-2.3697,3.1389;-3.2987,-2.0265,2.7663;-4.1566,-3.4232,3.441;-4.6574,-1.557,4.3869;-5.6632,-1.869,4.7269;-4.6901,-.4793,4.1571;-3.692,-1.8079,5.512;-1.6297,-1.0882,6.8069;-1.0894,-1.8701,6.2412;-1.814,-1.5347,7.8004;-.7419,.1532,6.9204;-1.3203,.9884,7.3588;-.4607,.4821,5.9029;.5244,-.0596,7.7526;1.1968,.8069,7.6089;1.0733,-.9405,7.3673;.2681,-.236,9.2512;-.3857,-1.1101,9.4223;-.2919,.6431,9.6242;1.5505,-.4034,10.0618;2.2127,.4731,9.9462;1.3351,-.5231,11.137;2.1151,-1.2935,9.7315;-3.6699,-3.0022,6.0054;-3.7798,-2.8382,7.1207;-2.948,-.795,6.1184;-3.0544,.2004,5.672;-3.7785,2.7179,9.0554;-4.3551,2.6229,9.9926;-3.9848,3.7152,8.6317;-2.706,2.6785,9.3183;-4.1379,1.6097,8.0688;-5.206,1.6888,7.7929;-3.5673,1.7574,7.136;-3.8619,.2208,8.6342;-4.4372,.0898,9.5721;-2.8039,.102,8.9246;-4.2783,-.9526,7.7747;-4.0239,-2.1255,8.1963;-5.2262,-.7854,7.2157;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264126148379</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">0.002444710749 0.000460204202 0.023718945063 0.008422151079</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123848640 -0.000459992 0.000152068 0.000223765 0.000251985 0.000419045 0.000610111 0.000830502 0.001869431 0.002229146 0.002634090 0.002933225 0.003307517 0.003623546 0.005008156 0.005417668 0.006634375 0.007335046 0.008921681 0.009927449 0.010888471 0.011822020 0.014726071 0.016725134 0.018038338 0.020752920 0.021540152 0.024202914 0.026680537 0.029200503 0.030099751 0.035115482 0.039048720 0.039485707 0.041398880 0.044465262 0.045166585 0.047082665 0.049714119 0.050414171 0.051056217 0.052268822 0.053069234 0.055151765 0.055729620 0.057505951 0.060845904 0.063689397 0.066040521 0.066470302 0.069363548 0.072760434 0.075775878 0.076392693 0.077521527 0.078869787 0.081144833 0.082233479 0.087357874 0.092128948 0.093025417 0.094076103 0.105861867 0.108971150 0.112272731 0.115040484 0.116273263 0.116778742 0.117932495 0.123243708 0.132115552 0.136877334 0.140940259 0.144436051 0.149730366 0.152596604 0.154528294 0.156539611 0.159910031 0.167330604 0.184412396 0.185581207 0.188609703 0.192181423 0.200052576 0.200253109 0.206491957 0.220386524 0.226345862 0.238864715 0.255482857 0.282830233 0.298031283 0.315569758 0.353155900 0.366663619 0.389892087 0.424249792 0.493360283 0.543840712 0.553913686 0.596509076 0.608978666 0.621200918 0.662863979 0.721906017 0.753160799 0.768007207 0.771683529 0.776300033 0.779706745 0.780654293 0.791347315 0.797446527 0.807961019 0.825431977 0.826377594 0.827390660 0.839893865 0.851609706 0.856118922 0.870762286 0.878242919 0.891878211 0.902068776 0.910380948 0.914728743 0.922316976 0.924318110 0.927663988 0.935580010 0.967669827 1.069316615 1.098764016 1.286554689</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.5061792" y3="-0.87523817" z3="1.44635656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94526864" y3="-0.19047428" z3="2.19480751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18737265" y3="-0.89136251" z3="0.57859982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54847966" y3="-0.43601902" z3="1.11452518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29942515" y3="-2.2807215" z3="2.00783701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96994648" y3="-2.95289087" z3="1.19283515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26579149" y3="-2.68526501" z3="2.35877706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27593932" y3="-2.36808104" z3="3.14189212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29053418" y3="-2.01744899" z3="2.78002148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14707006" y3="-3.42355554" z3="3.43723382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66492689" y3="-1.56506089" z3="4.39277141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66998634" y3="-1.88734249" z3="4.72661707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70592983" y3="-0.4867823" z3="4.16959922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70191444" y3="-1.8133668" z3="5.52080063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.63821983" y3="-1.09199669" z3="6.8120095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09992892" y3="-1.87671121" z3="6.24815667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82143751" y3="-1.53461199" z3="7.8076114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74886885" y3="0.14880685" z3="6.91881746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32460075" y3="0.98532044" z3="7.35871138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47273265" y3="0.47541762" z3="5.89920321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52168798" y3="-0.06346973" z3="7.74435079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19364566" y3="0.80224146" z3="7.59560223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06813029" y3="-0.94533966" z3="7.35735082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27403355" y3="-0.23747025" z3="9.24451001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37888231" y3="-1.11073594" z3="9.4210793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28357421" y3="0.64228059" z3="9.61974281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56144003" y3="-0.40408843" z3="10.04757444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22428086" y3="0.47106507" z3="9.92534888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35178958" y3="-0.52034879" z3="11.12483042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12285464" y3="-1.29590579" z3="9.71640692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68106492" y3="-3.00638054" z3="6.01746077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78885086" y3="-2.83921675" z3="7.13214405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95717389" y3="-0.79947689" z3="6.12460928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06297024" y3="0.1947872" z3="5.67546061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78329772" y3="2.72243661" z3="9.05247776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35902488" y3="2.63033999" z3="9.9903226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98998751" y3="3.71855144" z3="8.62583542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7107746" y3="2.68389199" z3="9.31467422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1434047" y3="1.61149091" z3="8.06965375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21161207" y3="1.68990329" z3="7.7944267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57376786" y3="1.75659656" z3="7.13594764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86690432" y3="0.22402269" z3="8.63851406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44084849" y3="0.09579616" z3="9.5777199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8085508" y3="0.10585839" z3="8.92779689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28517663" y3="-0.95152865" z3="7.78269083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03113081" y3="-2.12350087" z3="8.20691707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23379693" y3="-0.7850784" z3="7.22471998">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5062,-.8752,1.4464;-5.9453,-.1905,2.1948;-6.1874,-.8914,.5786;-4.5485,-.436,1.1145;-5.2994,-2.2807,2.0078;-4.9699,-2.9529,1.1928;-6.2658,-2.6853,2.3588;-4.2759,-2.3681,3.1419;-3.2905,-2.0174,2.78;-4.1471,-3.4236,3.4372;-4.6649,-1.5651,4.3928;-5.67,-1.8873,4.7266;-4.7059,-.4868,4.1696;-3.7019,-1.8134,5.5208;-1.6382,-1.092,6.812;-1.0999,-1.8767,6.2482;-1.8214,-1.5346,7.8076;-.7489,.1488,6.9188;-1.3246,.9853,7.3587;-.4727,.4754,5.8992;.5217,-.0635,7.7444;1.1936,.8022,7.5956;1.0681,-.9453,7.3574;.274,-.2375,9.2445;-.3789,-1.1107,9.4211;-.2836,.6423,9.6197;1.5614,-.4041,10.0476;2.2243,.4711,9.9253;1.3518,-.5203,11.1248;2.1229,-1.2959,9.7164;-3.6811,-3.0064,6.0175;-3.7889,-2.8392,7.1321;-2.9572,-.7995,6.1246;-3.063,.1948,5.6755;-3.7833,2.7224,9.0525;-4.359,2.6303,9.9903;-3.99,3.7186,8.6258;-2.7108,2.6839,9.3147;-4.1434,1.6115,8.0697;-5.2116,1.6899,7.7944;-3.5738,1.7566,7.1359;-3.8669,.224,8.6385;-4.4408,.0958,9.5777;-2.8086,.1059,8.9278;-4.2852,-.9515,7.7827;-4.0311,-2.1235,8.2069;-5.2338,-.7851,7.2247;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264128827058</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">0.002405411527 0.000448451099 0.029795270224 0.008420441798</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123849266 -0.000414116 0.000151800 0.000225385 0.000253449 0.000419027 0.000611847 0.000834785 0.001880821 0.002229318 0.002635510 0.002938877 0.003308316 0.003625019 0.005013835 0.005424481 0.006634998 0.007337900 0.008921988 0.009928604 0.010889092 0.011824077 0.014731172 0.016728770 0.018041263 0.020760375 0.021543183 0.024221133 0.026682923 0.029200528 0.030099952 0.035115522 0.039048718 0.039485643 0.041399403 0.044468226 0.045170535 0.047084461 0.049714298 0.050414530 0.051057787 0.052269369 0.053069546 0.055152702 0.055731239 0.057523718 0.060849807 0.063689430 0.066041033 0.066472448 0.069382641 0.072772383 0.075776396 0.076554208 0.077522269 0.078870349 0.081395346 0.082240218 0.087460582 0.092135096 0.093179780 0.094139312 0.105866355 0.108977192 0.112273518 0.115052503 0.116273822 0.116780812 0.117932501 0.123245560 0.132117840 0.136899793 0.140940728 0.144436655 0.149732732 0.152761738 0.154536678 0.156545764 0.159915389 0.167352910 0.184433039 0.185605893 0.188610346 0.192220719 0.200055930 0.200255645 0.206494613 0.220388394 0.226355111 0.238890223 0.255491406 0.282831016 0.298032089 0.315573755 0.353156134 0.366663892 0.389893116 0.424249530 0.493360450 0.543843226 0.553913827 0.596511100 0.608979352 0.621201691 0.662864325 0.721912041 0.753160966 0.768007621 0.771683832 0.776313244 0.779706740 0.780654315 0.791347747 0.797447213 0.807961304 0.825435052 0.826510243 0.827660946 0.839940456 0.851610635 0.856131467 0.870762791 0.878245742 0.892254034 0.902072556 0.910386646 0.914731607 0.922484977 0.924823625 0.927993708 0.935619254 0.967690655 1.069326399 1.098764859 1.286555820</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.48982773" y3="-0.86666106" z3="1.44958183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.93968883" y3="-0.19165042" z3="2.19719905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16345116" y3="-0.88173221" z3="0.57567222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53045397" y3="-0.42180642" z3="1.12566983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28238075" y3="-2.27540845" z3="2.00419008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94015121" y3="-2.93640493" z3="1.18980855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25302201" y3="-2.68365935" z3="2.34863561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2691551" y3="-2.36459579" z3="3.14786664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28277297" y3="-2.00543556" z3="2.7975764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13639366" y3="-3.42133889" z3="3.43645607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67432029" y3="-1.57375489" z3="4.40078306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67748359" y3="-1.90811177" z3="4.72612051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.72305" y3="-0.49415763" z3="4.18243033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71355393" y3="-1.81956106" z3="5.53091199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64625434" y3="-1.09614133" z3="6.81562954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11039061" y3="-1.88375923" z3="6.25355097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82720523" y3="-1.53440756" z3="7.81347427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75527512" y3="0.14410287" z3="6.91489495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32804546" y3="0.98211164" z3="7.35563739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48410547" y3="0.4680652" z3="5.89315012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51929434" y3="-0.06702941" z3="7.73452605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19042697" y3="0.79887255" z3="7.58181689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06397119" y3="-0.94909317" z3="7.34561091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27829069" y3="-0.24005836" z3="9.23609142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37324227" y3="-1.11416657" z3="9.41562528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27884056" y3="0.63935635" z3="9.61284634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56896956" y3="-0.40482801" z3="10.03468983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22971447" y3="0.47278221" z3="9.91298946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36322972" y3="-0.52454345" z3="11.11250834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13145759" y3="-1.29438778" z3="9.69915214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69341556" y3="-3.0113007" z3="6.03068507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79709844" y3="-2.84137086" z3="7.14452157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96671101" y3="-0.80469288" z3="6.13066105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07263893" y3="0.18825336" z3="5.67862061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78734947" y3="2.72701356" z3="9.04893346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36245715" y3="2.63740877" z3="9.98750064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99463768" y3="3.72179431" z3="8.61956057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71454373" y3="2.68964939" z3="9.31044119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14785728" y3="1.61295442" z3="8.06954369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21643937" y3="1.69003243" z3="7.79511407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.5790236" y3="1.75566243" z3="7.13486437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87029982" y3="0.22733027" z3="8.6422296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44218931" y3="0.10227481" z3="9.58308053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81123797" y3="0.10991017" z3="8.92945111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29083431" y3="-0.95090699" z3="7.79129073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03632245" y3="-2.12154608" z3="8.21869644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24071821" y3="-0.7857267" z3="7.23506105">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4898,-.8667,1.4496;-5.9397,-.1917,2.1972;-6.1635,-.8817,.5757;-4.5305,-.4218,1.1257;-5.2824,-2.2754,2.0042;-4.9402,-2.9364,1.1898;-6.253,-2.6837,2.3486;-4.2692,-2.3646,3.1479;-3.2828,-2.0054,2.7976;-4.1364,-3.4213,3.4365;-4.6743,-1.5738,4.4008;-5.6775,-1.9081,4.7261;-4.723,-.4942,4.1824;-3.7136,-1.8196,5.5309;-1.6463,-1.0961,6.8156;-1.1104,-1.8838,6.2536;-1.8272,-1.5344,7.8135;-.7553,.1441,6.9149;-1.328,.9821,7.3556;-.4841,.4681,5.8932;.5193,-.067,7.7345;1.1904,.7989,7.5818;1.064,-.9491,7.3456;.2783,-.2401,9.2361;-.3732,-1.1142,9.4156;-.2788,.6394,9.6128;1.569,-.4048,10.0347;2.2297,.4728,9.913;1.3632,-.5245,11.1125;2.1315,-1.2944,9.6992;-3.6934,-3.0113,6.0307;-3.7971,-2.8414,7.1445;-2.9667,-.8047,6.1307;-3.0726,.1883,5.6786;-3.7873,2.727,9.0489;-4.3625,2.6374,9.9875;-3.9946,3.7218,8.6196;-2.7145,2.6896,9.3104;-4.1479,1.613,8.0695;-5.2164,1.69,7.7951;-3.579,1.7557,7.1349;-3.8703,.2273,8.6422;-4.4422,.1023,9.5831;-2.8112,.1099,8.9295;-4.2908,-.9509,7.7913;-4.0363,-2.1215,8.2187;-5.2407,-.7857,7.2351;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264129221052</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">0.002160218863 0.000415929859 0.024276781517 0.008433047555</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123849851 -0.000396441 0.000152719 0.000226297 0.000253082 0.000422906 0.000637451 0.000840393 0.001879701 0.002230065 0.002643697 0.002957857 0.003309678 0.003626251 0.005015489 0.005432060 0.006643339 0.007345802 0.008922336 0.009932523 0.010889794 0.011825445 0.014733838 0.016731688 0.018046477 0.020765679 0.021550000 0.024233437 0.026686138 0.029200589 0.030102243 0.035115619 0.039048757 0.039485692 0.041400193 0.044473985 0.045177625 0.047086557 0.049716787 0.050414933 0.051058985 0.052270171 0.053069622 0.055153344 0.055736076 0.057542168 0.060851940 0.063690785 0.066041473 0.066473044 0.069390342 0.072785535 0.075779684 0.076641154 0.077522228 0.078873744 0.081561952 0.082243974 0.087521681 0.092135568 0.093316916 0.094225735 0.105871685 0.108979806 0.112273503 0.115061578 0.116274233 0.116780960 0.117932589 0.123247492 0.132122864 0.136920938 0.140940835 0.144437395 0.149732717 0.152948929 0.154545939 0.156564624 0.159916312 0.167368348 0.184458331 0.185612648 0.188610550 0.192282110 0.200066570 0.200258284 0.206495194 0.220406880 0.226408392 0.238940554 0.255538218 0.282833475 0.298036442 0.315594288 0.353156258 0.366665696 0.389893503 0.424251434 0.493360465 0.543847041 0.553913959 0.596511393 0.608979457 0.621202259 0.662864891 0.721918320 0.753161064 0.768010951 0.771684671 0.776347641 0.779707004 0.780654557 0.791347874 0.797451988 0.807965955 0.825435666 0.826563292 0.827820192 0.839958270 0.851610918 0.856151609 0.870763197 0.878248193 0.892579246 0.902074308 0.910393569 0.914731922 0.922568045 0.925268489 0.928325511 0.935670862 0.967749634 1.069344977 1.098765363 1.286556692</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.47881816" y3="-0.85994119" z3="1.45116782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.93663603" y3="-0.1893884" z3="2.20071739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.14545419" y3="-0.87295726" z3="0.57180261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52101722" y3="-0.40638803" z3="1.13954508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26594751" y3="-2.26913513" z3="1.99942781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91599515" y3="-2.92637451" z3="1.18140141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23300918" y3="-2.68884073" z3="2.32992575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26029484" y3="-2.35915073" z3="3.14991444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27410779" y3="-1.9899489" z3="2.80934544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12191679" y3="-3.4167381" z3="3.43205391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68017595" y3="-1.58032832" z3="4.40596172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68264792" y3="-1.92508926" z3="4.7238987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.73765066" y3="-0.50031028" z3="4.19548316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72363462" y3="-1.82518617" z3="5.53948775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.65529778" y3="-1.10180448" z3="6.82218883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.12196241" y3="-1.89304211" z3="6.2627834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.8356819" y3="-1.53515244" z3="7.82241059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76203622" y3="0.13726748" z3="6.91382466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33186321" y3="0.97748673" z3="7.35416344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49470684" y3="0.45752757" z3="5.8898216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51571503" y3="-0.07283696" z3="7.72821503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18568723" y3="0.7931197" z3="7.57125214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.05896519" y3="-0.95509538" z3="7.33795925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28261674" y3="-0.24394824" z3="9.23087381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.36327265" y3="-1.12078684" z3="9.41617814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27658289" y3="0.6337201" z3="9.60847741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57863147" y3="-0.40050707" z3="10.02145942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.2345701" y3="0.47788675" z3="9.88871268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38142208" y3="-0.51393255" z3="11.100629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14177716" y3="-1.29034304" z3="9.68800323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70655062" y3="-3.01574345" z3="6.0421093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.8087767" y3="-2.84321528" z3="7.15542939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97596449" y3="-0.81012137" z3="6.13747237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0802927" y3="0.18185124" z3="5.68289287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78749017" y3="2.73085637" z3="9.04534651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36042727" y3="2.64520964" z3="9.98567512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.9943787" y3="3.72454439" z3="8.61332159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7139741" y3="2.69283693" z3="9.30429984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15214939" y3="1.6141535" z3="8.07030141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.2213057" y3="1.69205188" z3="7.79798857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.58512728" y3="1.75294085" z3="7.13388495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87559555" y3="0.22980612" z3="8.64656076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44630744" y3="0.1080978" z3="9.58858448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8162812" y3="0.11205585" z3="8.93270873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29875096" y3="-0.95029854" z3="7.79917452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04570646" y3="-2.12026933" z3="8.22913136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24908035" y3="-0.78520151" z3="7.2433844">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4788,-.8599,1.4512;-5.9366,-.1894,2.2007;-6.1455,-.873,.5718;-4.521,-.4064,1.1395;-5.2659,-2.2691,1.9994;-4.916,-2.9264,1.1814;-6.233,-2.6888,2.3299;-4.2603,-2.3592,3.1499;-3.2741,-1.9899,2.8093;-4.1219,-3.4167,3.4321;-4.6802,-1.5803,4.406;-5.6826,-1.9251,4.7239;-4.7377,-.5003,4.1955;-3.7236,-1.8252,5.5395;-1.6553,-1.1018,6.8222;-1.122,-1.893,6.2628;-1.8357,-1.5352,7.8224;-.762,.1373,6.9138;-1.3319,.9775,7.3542;-.4947,.4575,5.8898;.5157,-.0728,7.7282;1.1857,.7931,7.5713;1.059,-.9551,7.338;.2826,-.2439,9.2309;-.3633,-1.1208,9.4162;-.2766,.6337,9.6085;1.5786,-.4005,10.0215;2.2346,.4779,9.8887;1.3814,-.5139,11.1006;2.1418,-1.2903,9.688;-3.7066,-3.0157,6.0421;-3.8088,-2.8432,7.1554;-2.976,-.8101,6.1375;-3.0803,.1819,5.6829;-3.7875,2.7309,9.0453;-4.3604,2.6452,9.9857;-3.9944,3.7245,8.6133;-2.714,2.6928,9.3043;-4.1521,1.6142,8.0703;-5.2213,1.6921,7.798;-3.5851,1.7529,7.1339;-3.8756,.2298,8.6466;-4.4463,.1081,9.5886;-2.8163,.1121,8.9327;-4.2988,-.9503,7.7992;-4.0457,-2.1203,8.2291;-5.2491,-.7852,7.2434;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264126761107</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">0.002031498443 0.000408288580 0.025640055559 0.008418122494</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123850401 -0.000392268 0.000176756 0.000236146 0.000259640 0.000428922 0.000666358 0.000842348 0.001892516 0.002231961 0.002658495 0.002977493 0.003310609 0.003629178 0.005015624 0.005440860 0.006660638 0.007351160 0.008922519 0.009940706 0.010895963 0.011825129 0.014734804 0.016733988 0.018050584 0.020773660 0.021564358 0.024246308 0.026693721 0.029200779 0.030105747 0.035115886 0.039049098 0.039485993 0.041401023 0.044481523 0.045191223 0.047089141 0.049723053 0.050415593 0.051059461 0.052271772 0.053069736 0.055154029 0.055756662 0.057548648 0.060854584 0.063712069 0.066042378 0.066473280 0.069391596 0.072793157 0.075796324 0.076722154 0.077522293 0.078879647 0.081659539 0.082245432 0.087557755 0.092135559 0.093395503 0.094314859 0.105875870 0.108979899 0.112273539 0.115065883 0.116274581 0.116785788 0.117932634 0.123249382 0.132130819 0.136950248 0.140941277 0.144437767 0.149733664 0.153120580 0.154555995 0.156601306 0.159917659 0.167370769 0.184486915 0.185618212 0.188610842 0.192308397 0.200072886 0.200261726 0.206498115 0.220434025 0.226440469 0.238974511 0.255575438 0.282835526 0.298038702 0.315609862 0.353162274 0.366685750 0.389893483 0.424258110 0.493360693 0.543860791 0.553914181 0.596513346 0.608980090 0.621203856 0.662865721 0.721923544 0.753161522 0.768013382 0.771688076 0.776513818 0.779710129 0.780654563 0.791348747 0.797454949 0.807975471 0.825438739 0.826595267 0.827957067 0.839989513 0.851611521 0.856179853 0.870776324 0.878264585 0.892874889 0.902074355 0.910397202 0.914733738 0.922632661 0.925645082 0.928653284 0.935749918 0.967755481 1.069350053 1.098765962 1.286558267</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.46535687" y3="-0.85048124" z3="1.45884439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.93364841" y3="-0.18823315" z3="2.20746674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.12548072" y3="-0.86083855" z3="0.57495335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.50519476" y3="-0.3926266" z3="1.15592978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25190612" y3="-2.26443562" z3="1.99825018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.8903551" y3="-2.91276517" z3="1.18113363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.22335017" y3="-2.68681813" z3="2.3217654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25467176" y3="-2.35772255" z3="3.15496347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26766977" y3="-1.98187484" z3="2.82452268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.11294876" y3="-3.41703375" z3="3.43090204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68753654" y3="-1.58823575" z3="4.41267445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68758887" y3="-1.94358158" z3="4.72404737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.75174378" y3="-0.50724845" z3="4.20517826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.73204404" y3="-1.82997628" z3="5.54807447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.66161207" y3="-1.10476708" z3="6.82685323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.13012804" y3="-1.89923339" z3="6.27024118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84154296" y3="-1.53350918" z3="7.82899198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76627627" y3="0.13318002" z3="6.91256918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33307815" y3="0.97425293" z3="7.35569379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50440443" y3="0.45231006" z3="5.8868215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51655671" y3="-0.07719995" z3="7.71965551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18490381" y3="0.78947567" z3="7.5601684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.05868851" y3="-0.95851079" z3="7.32491444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29154967" y3="-0.25062528" z3="9.22368617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35089776" y3="-1.12944535" z3="9.41050971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26881413" y3="0.62465096" z3="9.60582931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.59158346" y3="-0.40461111" z3="10.00931842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.24443028" y3="0.47762053" z3="9.88017145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39716585" y3="-0.52441993" z3="11.0896066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15767143" y3="-1.29019246" z3="9.66876252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.71534561" y3="-3.01915808" z3="6.05404676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.81504755" y3="-2.84351797" z3="7.16654951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.98261303" y3="-0.81382679" z3="6.14255253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.08658172" y3="0.17687691" z3="5.68514904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.8000078" y3="2.73702003" z3="9.03884421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37696773" y3="2.65384664" z3="9.97657193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.00625614" y3="3.72903905" z3="8.60235685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72803232" y3="2.70101977" z3="9.30297622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15854311" y3="1.61689268" z3="8.06622834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22635749" y3="1.69258565" z3="7.78917703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.58806313" y3="1.75359606" z3="7.13196264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.88222242" y3="0.23469719" z3="8.64803982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45390012" y3="0.11637641" z3="9.58989089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82325388" y3="0.11812541" z3="8.93573951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.30464883" y3="-0.94861329" z3="7.80489358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.05068701" y3="-2.11697658" z3="8.23869676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25525638" y3="-0.78574983" z3="7.24917663">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4654,-.8505,1.4588;-5.9336,-.1882,2.2075;-6.1255,-.8608,.575;-4.5052,-.3926,1.1559;-5.2519,-2.2644,1.9983;-4.8904,-2.9128,1.1811;-6.2234,-2.6868,2.3218;-4.2547,-2.3577,3.155;-3.2677,-1.9819,2.8245;-4.1129,-3.417,3.4309;-4.6875,-1.5882,4.4127;-5.6876,-1.9436,4.724;-4.7517,-.5072,4.2052;-3.732,-1.83,5.5481;-1.6616,-1.1048,6.8269;-1.1301,-1.8992,6.2702;-1.8415,-1.5335,7.829;-.7663,.1332,6.9126;-1.3331,.9743,7.3557;-.5044,.4523,5.8868;.5166,-.0772,7.7197;1.1849,.7895,7.5602;1.0587,-.9585,7.3249;.2915,-.2506,9.2237;-.3509,-1.1294,9.4105;-.2688,.6247,9.6058;1.5916,-.4046,10.0093;2.2444,.4776,9.8802;1.3972,-.5244,11.0896;2.1577,-1.2902,9.6688;-3.7153,-3.0192,6.054;-3.815,-2.8435,7.1665;-2.9826,-.8138,6.1426;-3.0866,.1769,5.6851;-3.8,2.737,9.0388;-4.377,2.6538,9.9766;-4.0063,3.729,8.6024;-2.728,2.701,9.303;-4.1585,1.6169,8.0662;-5.2264,1.6926,7.7892;-3.5881,1.7536,7.132;-3.8822,.2347,8.648;-4.4539,.1164,9.5899;-2.8233,.1181,8.9357;-4.3046,-.9486,7.8049;-4.0507,-2.117,8.2387;-5.2553,-.7857,7.2492;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264123693491</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">0.001640455755 0.000353997769 0.027483298837 0.008603636660</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123850877 -0.000235386 0.000174609 0.000243437 0.000266187 0.000431195 0.000688670 0.000844877 0.001916903 0.002231076 0.002667692 0.002983563 0.003310864 0.003631041 0.005016976 0.005445124 0.006676495 0.007350244 0.008923338 0.009949254 0.010907427 0.011828553 0.014738012 0.016733736 0.018051806 0.020777216 0.021576303 0.024252860 0.026703849 0.029200971 0.030111516 0.035117184 0.039050145 0.039486305 0.041401511 0.044488395 0.045203177 0.047091272 0.049728047 0.050416151 0.051061274 0.052274324 0.053070548 0.055154857 0.055782535 0.057555623 0.060856712 0.063747589 0.066045672 0.066474437 0.069391524 0.072795168 0.075831601 0.076780851 0.077523303 0.078898720 0.081685157 0.082245282 0.087562030 0.092137863 0.093427605 0.094383145 0.105878000 0.108981196 0.112276515 0.115065736 0.116275184 0.116803043 0.117932980 0.123252664 0.132140026 0.136971143 0.140942652 0.144438191 0.149733697 0.153213406 0.154565460 0.156700611 0.159918058 0.167372186 0.184498960 0.185619559 0.188611111 0.192345161 0.200082369 0.200266876 0.206502389 0.220538637 0.226506575 0.239042651 0.255671074 0.282836021 0.298038997 0.315661660 0.353166976 0.366696349 0.389896631 0.424263657 0.493361679 0.543906148 0.553914260 0.596514138 0.608982785 0.621205957 0.662869152 0.721930140 0.753162606 0.768019044 0.771688732 0.776642450 0.779713488 0.780655205 0.791351437 0.797458572 0.807981495 0.825453462 0.826604287 0.828016204 0.839989927 0.851611593 0.856189284 0.870784990 0.878297047 0.893087520 0.902088101 0.910402115 0.914746678 0.922701330 0.925938411 0.928807558 0.935867882 0.967786509 1.069356265 1.098766560 1.286560703</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.47968203" y3="-0.85946331" z3="1.45371232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.93755842" y3="-0.18964178" z3="2.20236947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.14723932" y3="-0.87227125" z3="0.5753812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52075116" y3="-0.40781065" z3="1.14013648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26818966" y3="-2.27000422" z3="2.00130849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9178384" y3="-2.92616909" z3="1.18484202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23759683" y3="-2.68643193" z3="2.33482809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26184531" y3="-2.36075814" z3="3.15051935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27555639" y3="-1.99336292" z3="2.80909814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12436378" y3="-3.41853715" z3="3.43325062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67970954" y3="-1.58007913" z3="4.40583176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68159272" y3="-1.92393811" z3="4.724759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.73590146" y3="-0.50002556" z3="4.19316559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.72185758" y3="-1.82434385" z3="5.53867309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.65357818" y3="-1.10053505" z3="6.82149191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11980871" y3="-1.89154" z3="6.26219757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83440631" y3="-1.53417542" z3="7.82138297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76039578" y3="0.13847564" z3="6.91435574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33033975" y3="0.97810934" z3="7.35588198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49330066" y3="0.45991437" z3="5.89072084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5178091" y3="-0.07232552" z3="7.72830871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18750241" y3="0.79400291" z3="7.57251769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06144784" y3="-0.95393751" z3="7.33671292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28445463" y3="-0.24557245" z3="9.23091221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3617101" y3="-1.12250805" z3="9.41426501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27498708" y3="0.63142745" z3="9.61005556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57987381" y3="-0.40370277" z3="10.0228097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.23602165" y3="0.47600468" z3="9.89550596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38038287" y3="-0.52178896" z3="11.10184206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14431125" y3="-1.29164179" z3="9.68611046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.70383991" y3="-3.01490443" z3="6.04128929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.80615729" y3="-2.84234772" z3="7.15455923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97402594" y3="-0.80905408" z3="6.13638562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07867828" y3="0.18290529" z3="5.68189413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79259149" y3="2.73162079" z3="9.04402325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36837178" y3="2.64533663" z3="9.98234845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99917274" y3="3.72512928" z3="8.61128185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72009906" y3="2.69457768" z3="9.30650793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15279008" y3="1.61475098" z3="8.06797489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22104309" y3="1.69154809" z3="7.79246631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.58328056" y3="1.75432599" z3="7.13338659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87623184" y3="0.23066374" z3="8.6449687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44821832" y3="0.10885539" z3="9.58618046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81730762" y3="0.11344403" z3="8.93263333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29769418" y3="-0.94983193" z3="7.79748235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04382188" y3="-2.11951235" z3="8.22781332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24775434" y3="-0.78553986" z3="7.2412092">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4797,-.8595,1.4537;-5.9376,-.1896,2.2024;-6.1472,-.8723,.5754;-4.5208,-.4078,1.1401;-5.2682,-2.27,2.0013;-4.9178,-2.9262,1.1848;-6.2376,-2.6864,2.3348;-4.2618,-2.3608,3.1505;-3.2756,-1.9934,2.8091;-4.1244,-3.4185,3.4333;-4.6797,-1.5801,4.4058;-5.6816,-1.9239,4.7248;-4.7359,-.5,4.1932;-3.7219,-1.8243,5.5387;-1.6536,-1.1005,6.8215;-1.1198,-1.8915,6.2622;-1.8344,-1.5342,7.8214;-.7604,.1385,6.9144;-1.3303,.9781,7.3559;-.4933,.4599,5.8907;.5178,-.0723,7.7283;1.1875,.794,7.5725;1.0614,-.9539,7.3367;.2845,-.2456,9.2309;-.3617,-1.1225,9.4143;-.275,.6314,9.6101;1.5799,-.4037,10.0228;2.236,.476,9.8955;1.3804,-.5218,11.1018;2.1443,-1.2916,9.6861;-3.7038,-3.0149,6.0413;-3.8062,-2.8423,7.1546;-2.974,-.8091,6.1364;-3.0787,.1829,5.6819;-3.7926,2.7316,9.044;-4.3684,2.6453,9.9823;-3.9992,3.7251,8.6113;-2.7201,2.6946,9.3065;-4.1528,1.6148,8.068;-5.221,1.6915,7.7925;-3.5833,1.7543,7.1334;-3.8762,.2307,8.645;-4.4482,.1089,9.5862;-2.8173,.1134,8.9326;-4.2977,-.9498,7.7975;-4.0438,-2.1195,8.2278;-5.2478,-.7855,7.2412;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264133822682</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">0.000394182229 0.000100259737 0.034995178400 0.008396321092</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123850558 -0.000983034 0.000078387 0.000219068 0.000246911 0.000418349 0.000632532 0.000841412 0.001896154 0.002219688 0.002646767 0.002953832 0.003309435 0.003625392 0.005016704 0.005437697 0.006672181 0.007338872 0.008925634 0.009952088 0.010922639 0.011835451 0.014738617 0.016734082 0.018048967 0.020779683 0.021603410 0.024270527 0.026731985 0.029201100 0.030123252 0.035119567 0.039052039 0.039484903 0.041401955 0.044508732 0.045235789 0.047096676 0.049742207 0.050416973 0.051066796 0.052279970 0.053071467 0.055154729 0.055848019 0.057579679 0.060861430 0.063844942 0.066054355 0.066476940 0.069391300 0.072797080 0.075923096 0.076947152 0.077527417 0.078960711 0.081732323 0.082243499 0.087553146 0.092148631 0.093487486 0.094586026 0.105882094 0.108983176 0.112283774 0.115064348 0.116277096 0.116842991 0.117933284 0.123259218 0.132166501 0.137019919 0.140946278 0.144438109 0.149732734 0.153393017 0.154594959 0.156993316 0.159922820 0.167370803 0.184524802 0.185623371 0.188613985 0.192415097 0.200105137 0.200277473 0.206521800 0.220759275 0.226624645 0.239134910 0.255847649 0.282838868 0.298038626 0.315744517 0.353178899 0.366722689 0.389906300 0.424275508 0.493366610 0.543990653 0.553914154 0.596514622 0.608988406 0.621207002 0.662874336 0.721940020 0.753164810 0.768035402 0.771689144 0.776877786 0.779720103 0.780657670 0.791356284 0.797467613 0.807990575 0.825486082 0.826622110 0.828144644 0.839983644 0.851611861 0.856198233 0.870807081 0.878353858 0.893477590 0.902130608 0.910432127 0.914772631 0.922814580 0.926393165 0.929139087 0.936143428 0.967840515 1.069364672 1.098766548 1.286561410</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.48629028" y3="-0.85907086" z3="1.46255705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94139141" y3="-0.18919517" z3="2.21435879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15666762" y3="-0.87077125" z3="0.5865668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.52944692" y3="-0.40602301" z3="1.14788412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27275064" y3="-2.26956275" z3="2.00802064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.92709671" y3="-2.92648089" z3="1.18805571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23902503" y3="-2.68760247" z3="2.34285434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26181823" y3="-2.36224972" z3="3.15296964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2758117" y3="-1.99749007" z3="2.80774711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12580571" y3="-3.42023541" z3="3.43588617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67397171" y3="-1.57916133" z3="4.40820708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67628967" y3="-1.91994701" z3="4.73064336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.72923729" y3="-0.49968663" z3="4.19463546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71423107" y3="-1.82302745" z3="5.53914873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64841498" y3="-1.09689193" z3="6.82315208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11317329" y3="-1.88738819" z3="6.26436596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83138688" y3="-1.53118184" z3="7.82237688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75578028" y3="0.14212321" z3="6.918869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32545429" y3="0.98022812" z3="7.36364802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48942187" y3="0.46684245" z3="5.89598852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52328373" y3="-0.07150348" z3="7.73102331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19049607" y3="0.79832971" z3="7.58252724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06947794" y3="-0.94810941" z3="7.33139589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29037975" y3="-0.25893761" z3="9.23241905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35163472" y3="-1.14066183" z3="9.40749496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27331171" y3="0.61204632" z3="9.61955558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58636385" y3="-0.41803244" z3="10.02253795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.23564729" y3="0.46784329" z3="9.9067988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38836952" y3="-0.55154656" z3="11.09969081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1572523" y3="-1.29748712" z3="9.67399818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69484334" y3="-3.01332324" z3="6.04239877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79922356" y3="-2.83989474" z3="7.15567917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96779029" y3="-0.80649657" z3="6.13600073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07311469" y3="0.18501376" z3="5.68076694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81429262" y3="2.73851142" z3="9.03509805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.40336696" y3="2.6514155" z3="9.96517313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01902232" y3="3.73022807" z3="8.59736794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.74546356" y3="2.70664747" z3="9.31319117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15542563" y3="1.6181761" z3="8.05606303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22055179" y3="1.6887047" z3="7.76657565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57459916" y3="1.75962535" z3="7.1286456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8787149" y3="0.23647219" z3="8.6387598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45480201" y3="0.11674554" z3="9.57772631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8207294" y3="0.12160168" z3="8.93110735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29483171" y3="-0.94731167" z3="7.79336409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03936077" y3="-2.11530536" z3="8.2272782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24420975" y3="-0.7866416" z3="7.23477866">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4863,-.8591,1.4626;-5.9414,-.1892,2.2144;-6.1567,-.8708,.5866;-4.5294,-.406,1.1479;-5.2728,-2.2696,2.008;-4.9271,-2.9265,1.1881;-6.239,-2.6876,2.3429;-4.2618,-2.3622,3.153;-3.2758,-1.9975,2.8077;-4.1258,-3.4202,3.4359;-4.674,-1.5792,4.4082;-5.6763,-1.9199,4.7306;-4.7292,-.4997,4.1946;-3.7142,-1.823,5.5391;-1.6484,-1.0969,6.8232;-1.1132,-1.8874,6.2644;-1.8314,-1.5312,7.8224;-.7558,.1421,6.9189;-1.3255,.9802,7.3636;-.4894,.4668,5.896;.5233,-.0715,7.731;1.1905,.7983,7.5825;1.0695,-.9481,7.3314;.2904,-.2589,9.2324;-.3516,-1.1407,9.4075;-.2733,.612,9.6196;1.5864,-.418,10.0225;2.2356,.4678,9.9068;1.3884,-.5515,11.0997;2.1573,-1.2975,9.674;-3.6948,-3.0133,6.0424;-3.7992,-2.8399,7.1557;-2.9678,-.8065,6.136;-3.0731,.185,5.6808;-3.8143,2.7385,9.0351;-4.4034,2.6514,9.9652;-4.019,3.7302,8.5974;-2.7455,2.7066,9.3132;-4.1554,1.6182,8.0561;-5.2206,1.6887,7.7666;-3.5746,1.7596,7.1286;-3.8787,.2365,8.6388;-4.4548,.1167,9.5777;-2.8207,.1216,8.9311;-4.2948,-.9473,7.7934;-4.0394,-2.1153,8.2273;-5.2442,-.7866,7.2348;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264127609941</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">0.002906377488 0.000406228189 0.027644271612 0.008411151496</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123850550 0.000007128 0.000081341 0.000223140 0.000250098 0.000427415 0.000676716 0.000843953 0.001897805 0.002237104 0.002647138 0.002955925 0.003310969 0.003626722 0.005017179 0.005444119 0.006676369 0.007339182 0.008926268 0.009951821 0.010922962 0.011836905 0.014742559 0.016734111 0.018048643 0.020779350 0.021603314 0.024270436 0.026732386 0.029201186 0.030123230 0.035119561 0.039052313 0.039486451 0.041401745 0.044508713 0.045237067 0.047097228 0.049743918 0.050417672 0.051068572 0.052281192 0.053071605 0.055155650 0.055848133 0.057579865 0.060862190 0.063847136 0.066062016 0.066478670 0.069393049 0.072799598 0.075923409 0.076980688 0.077528090 0.078961153 0.081768284 0.082244977 0.087581729 0.092154573 0.093502185 0.094639564 0.105885186 0.108983001 0.112284503 0.115064777 0.116277285 0.116844269 0.117933321 0.123259233 0.132168668 0.137029867 0.140946519 0.144438393 0.149732931 0.153456387 0.154602490 0.157006948 0.159923117 0.167371475 0.184547440 0.185623136 0.188613989 0.192428750 0.200106344 0.200284047 0.206523775 0.220762847 0.226629040 0.239170571 0.255864681 0.282839453 0.298038796 0.315746492 0.353178847 0.366736687 0.389906443 0.424287161 0.493367040 0.543995609 0.553914197 0.596518774 0.608988611 0.621207498 0.662874826 0.721949235 0.753167303 0.768041514 0.771689303 0.776929635 0.779728187 0.780657942 0.791357942 0.797467608 0.808003428 0.825489204 0.826643123 0.828323191 0.839994496 0.851612517 0.856243642 0.870808556 0.878360912 0.893648205 0.902133790 0.910438244 0.914772288 0.922823190 0.926572290 0.929780652 0.936260343 0.967878504 1.069372803 1.098769161 1.286562567</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.50592347" y3="-0.86979502" z3="1.45692963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95383998" y3="-0.19647116" z3="2.20823122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18431189" y3="-0.88731885" z3="0.58683329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55107904" y3="-0.41976476" z3="1.12812371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2875028" y3="-2.27707231" z3="2.00974007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9486747" y3="-2.93719614" z3="1.19215285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25269679" y3="-2.69086619" z3="2.35960462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26641635" y3="-2.36139275" z3="3.14688827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28331968" y3="-2.00119095" z3="2.78896989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12999825" y3="-3.41683983" z3="3.43768813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66481276" y3="-1.56789255" z3="4.40040565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6683317" y3="-1.89853722" z3="4.72871564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71113126" y3="-0.48843918" z3="4.1814724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70380964" y3="-1.81540218" z3="5.53003172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64163399" y3="-1.09362224" z3="6.82427182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10431751" y3="-1.88295323" z3="6.26604589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82876649" y3="-1.53012779" z3="7.8218115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74906982" y3="0.14503953" z3="6.92680693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31975633" y3="0.98145415" z3="7.37330069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48040126" y3="0.47370138" z3="5.90588771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52804822" y3="-0.07089481" z3="7.74083517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19447052" y3="0.79983542" z3="7.59648719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07572028" y3="-0.94566269" z3="7.33982915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29288742" y3="-0.26336818" z3="9.2405524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34560004" y3="-1.14817253" z3="9.41234109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27531524" y3="0.60417348" z3="9.62857731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58773498" y3="-0.41911287" z3="10.03371292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.23472269" y3="0.46930729" z3="9.92140833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38604605" y3="-0.55507589" z3="11.11010343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16280707" y3="-1.29608757" z3="9.68622912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68560663" y3="-3.00714163" z3="6.02994017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79483168" y3="-2.83659777" z3="7.14402294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95819589" y3="-0.8010599" z3="6.13195051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0613676" y3="0.19208187" z3="5.67970015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81688437" y3="2.73716682" z3="9.03680655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.41018269" y3="2.64860257" z3="9.96406873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.02005692" y3="3.729415" z3="8.59960776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.7493074" y3="2.70563531" z3="9.31968806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15324829" y3="1.61826401" z3="8.05440848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21717152" y3="1.68872399" z3="7.76049899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56856229" y3="1.76176123" z3="7.12973546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87857682" y3="0.23522442" z3="8.63498409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45811231" y3="0.113066" z3="9.57159405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82166887" y3="0.11965345" z3="8.93095033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.2918575" y3="-0.94618813" z3="7.78463248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03847715" y3="-2.1157568" z3="8.21594611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23910433" y3="-0.78376754" z3="7.2228292">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5059,-.8698,1.4569;-5.9538,-.1965,2.2082;-6.1843,-.8873,.5868;-4.5511,-.4198,1.1281;-5.2875,-2.2771,2.0097;-4.9487,-2.9372,1.1922;-6.2527,-2.6909,2.3596;-4.2664,-2.3614,3.1469;-3.2833,-2.0012,2.789;-4.13,-3.4168,3.4377;-4.6648,-1.5679,4.4004;-5.6683,-1.8985,4.7287;-4.7111,-.4884,4.1815;-3.7038,-1.8154,5.53;-1.6416,-1.0936,6.8243;-1.1043,-1.883,6.266;-1.8288,-1.5301,7.8218;-.7491,.145,6.9268;-1.3198,.9815,7.3733;-.4804,.4737,5.9059;.528,-.0709,7.7408;1.1945,.7998,7.5965;1.0757,-.9457,7.3398;.2929,-.2634,9.2406;-.3456,-1.1482,9.4123;-.2753,.6042,9.6286;1.5877,-.4191,10.0337;2.2347,.4693,9.9214;1.386,-.5551,11.1101;2.1628,-1.2961,9.6862;-3.6856,-3.0071,6.0299;-3.7948,-2.8366,7.144;-2.9582,-.8011,6.132;-3.0614,.1921,5.6797;-3.8169,2.7372,9.0368;-4.4102,2.6486,9.9641;-4.0201,3.7294,8.5996;-2.7493,2.7056,9.3197;-4.1532,1.6183,8.0544;-5.2172,1.6887,7.7605;-3.5686,1.7618,7.1297;-3.8786,.2352,8.635;-4.4581,.1131,9.5716;-2.8217,.1197,8.931;-4.2919,-.9462,7.7846;-4.0385,-2.1158,8.2159;-5.2391,-.7838,7.2228;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264132370268</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">0.000994181267 0.000201469937 0.021162874032 0.008430701039</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123850123 -0.000173990 0.000110747 0.000222083 0.000269029 0.000435734 0.000719640 0.000859470 0.001897894 0.002244027 0.002647898 0.002954267 0.003310772 0.003626260 0.005017983 0.005446230 0.006684092 0.007340572 0.008926054 0.009950977 0.010922795 0.011837052 0.014743626 0.016734796 0.018048410 0.020779456 0.021603333 0.024272815 0.026732354 0.029201320 0.030123264 0.035119594 0.039052384 0.039486787 0.041401223 0.044508753 0.045236936 0.047097475 0.049743568 0.050420658 0.051072512 0.052283433 0.053071745 0.055156787 0.055849165 0.057581801 0.060862121 0.063847094 0.066064619 0.066479226 0.069398544 0.072803421 0.075931392 0.076985824 0.077527971 0.078961610 0.081805707 0.082249477 0.087605357 0.092156230 0.093515973 0.094694022 0.105887354 0.108984539 0.112284590 0.115065825 0.116277788 0.116843955 0.117933291 0.123259071 0.132169566 0.137031779 0.140946752 0.144438708 0.149735119 0.153479261 0.154606980 0.157020607 0.159922665 0.167371046 0.184551467 0.185622125 0.188614030 0.192437516 0.200110596 0.200286618 0.206523616 0.220763744 0.226634676 0.239175105 0.255868621 0.282846734 0.298038876 0.315747468 0.353181807 0.366736791 0.389906860 0.424289820 0.493368939 0.543996788 0.553915292 0.596521705 0.608989088 0.621212266 0.662879925 0.721959948 0.753168996 0.768041416 0.771689642 0.776929157 0.779728092 0.780657945 0.791357960 0.797468089 0.808004287 0.825489850 0.826650310 0.828390510 0.839995883 0.851613011 0.856244508 0.870814247 0.878360735 0.893728149 0.902133680 0.910442059 0.914772286 0.922837285 0.926616705 0.929903779 0.936307892 0.967911916 1.069376505 1.098769521 1.286563848</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51348791" y3="-0.87981764" z3="1.45041575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95375107" y3="-0.19764676" z3="2.19937493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19759039" y3="-0.90022692" z3="0.58485773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55888878" y3="-0.4364626" z3="1.11419726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2989767" y3="-2.28424499" z3="2.01243431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96851739" y3="-2.95438889" z3="1.19752452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26320048" y3="-2.69185939" z3="2.36822916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27197127" y3="-2.36640924" z3="3.14377639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28831135" y3="-2.0146762" z3="2.77829207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14035181" y3="-3.42108418" z3="3.4413626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65969085" y3="-1.56138869" z3="4.39312622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66498314" y3="-1.88202659" z3="4.72785728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69975861" y3="-0.48339862" z3="4.16784952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69747103" y3="-1.80904434" z3="5.52174724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.6362829" y3="-1.08771604" z3="6.81604558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09745895" y3="-1.87328853" z3="6.25379602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82233386" y3="-1.5295787" z3="7.81140396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74581844" y3="0.15211853" z3="6.92496317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31974708" y3="0.98720181" z3="7.36992709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47197578" y3="0.48271682" z3="5.90591267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5271825" y3="-0.06412084" z3="7.74599413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.195556" y3="0.8061689" z3="7.60546342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07639235" y3="-0.93935727" z3="7.34796736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28346161" y3="-0.25601696" z3="9.24500438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3622989" y3="-1.13651369" z3="9.4133693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28021224" y3="0.61519374" z3="9.6303127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57365084" y3="-0.42109149" z3="10.04418045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22887091" y3="0.46096791" z3="9.93087695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36775102" y3="-0.55187802" z3="11.12021029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14164419" y3="-1.30408091" z3="9.7016384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67703848" y3="-3.00185859" z3="6.01901766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78658117" y3="-2.83411844" z3="7.13322956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.9534382" y3="-0.79485532" z3="6.12586832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05848132" y3="0.1991639" z3="5.67608493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80598805" y3="2.73141494" z3="9.04700912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39368463" y3="2.63811718" z3="9.97736512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01151159" y3="3.72600763" z3="8.61615226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73685271" y3="2.69809715" z3="9.32334849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14834644" y3="1.61741792" z3="8.06115317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21363398" y3="1.69005237" z3="7.77316275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56835471" y3="1.76452574" z3="7.13409238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87173323" y3="0.2317943" z3="8.63452872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44916904" y3="0.10501445" z3="9.57177454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81423618" y3="0.11548268" z3="8.92784649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28565633" y3="-0.94606844" z3="7.77999581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03105575" y3="-2.11698068" z3="8.20692575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23315267" y3="-0.78191974" z3="7.21968586">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5135,-.8798,1.4504;-5.9538,-.1976,2.1994;-6.1976,-.9002,.5849;-4.5589,-.4365,1.1142;-5.299,-2.2842,2.0124;-4.9685,-2.9544,1.1975;-6.2632,-2.6919,2.3682;-4.272,-2.3664,3.1438;-3.2883,-2.0147,2.7783;-4.1404,-3.4211,3.4414;-4.6597,-1.5614,4.3931;-5.665,-1.882,4.7279;-4.6998,-.4834,4.1678;-3.6975,-1.809,5.5217;-1.6363,-1.0877,6.816;-1.0975,-1.8733,6.2538;-1.8223,-1.5296,7.8114;-.7458,.1521,6.925;-1.3197,.9872,7.3699;-.472,.4827,5.9059;.5272,-.0641,7.746;1.1956,.8062,7.6055;1.0764,-.9394,7.348;.2835,-.256,9.245;-.3623,-1.1365,9.4134;-.2802,.6152,9.6303;1.5737,-.4211,10.0442;2.2289,.461,9.9309;1.3678,-.5519,11.1202;2.1416,-1.3041,9.7016;-3.677,-3.0019,6.019;-3.7866,-2.8341,7.1332;-2.9534,-.7949,6.1259;-3.0585,.1992,5.6761;-3.806,2.7314,9.047;-4.3937,2.6381,9.9774;-4.0115,3.726,8.6162;-2.7369,2.6981,9.3233;-4.1483,1.6174,8.0612;-5.2136,1.6901,7.7732;-3.5684,1.7645,7.1341;-3.8717,.2318,8.6345;-4.4492,.105,9.5718;-2.8142,.1155,8.9278;-4.2857,-.9461,7.78;-4.0311,-2.117,8.2069;-5.2332,-.7819,7.2197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264133323678</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">0.001286064658 0.000235561661 0.038397101416 0.008443853443</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123849493 -0.000027989 0.000103359 0.000219678 0.000276250 0.000438335 0.000733652 0.000878630 0.001897634 0.002243635 0.002648151 0.002961067 0.003311148 0.003626956 0.005017955 0.005446638 0.006686763 0.007342871 0.008925956 0.009951648 0.010922916 0.011836984 0.014742722 0.016735939 0.018048196 0.020779340 0.021603035 0.024274385 0.026732443 0.029201467 0.030123795 0.035120015 0.039052399 0.039486977 0.041401773 0.044508866 0.045236992 0.047097778 0.049743985 0.050425546 0.051080577 0.052285843 0.053072313 0.055157145 0.055849552 0.057586633 0.060861869 0.063848399 0.066067430 0.066479904 0.069407709 0.072805113 0.075932331 0.077000548 0.077528051 0.078961845 0.081836140 0.082256131 0.087629950 0.092156169 0.093526171 0.094740203 0.105889412 0.108988245 0.112285429 0.115068157 0.116278073 0.116844489 0.117933230 0.123258838 0.132171087 0.137034055 0.140946893 0.144440472 0.149743876 0.153500574 0.154612551 0.157031227 0.159923548 0.167371007 0.184559712 0.185623715 0.188614458 0.192435533 0.200119774 0.200286635 0.206523783 0.220760976 0.226632425 0.239162208 0.255863832 0.282847371 0.298038760 0.315743885 0.353182456 0.366749117 0.389906827 0.424296768 0.493378470 0.543997191 0.553916565 0.596521595 0.608991060 0.621212543 0.662883113 0.721967828 0.753171020 0.768044791 0.771689640 0.776932250 0.779729155 0.780658151 0.791357844 0.797472494 0.808008107 0.825489967 0.826667476 0.828537899 0.840009572 0.851615344 0.856247877 0.870817539 0.878361741 0.893802463 0.902133946 0.910455090 0.914772294 0.922860768 0.926651399 0.930044485 0.936345196 0.967923898 1.069376540 1.098779027 1.286562678</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51445306" y3="-0.88178533" z3="1.44425484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95059959" y3="-0.19734067" z3="2.19235494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19970676" y3="-0.90146997" z3="0.57960231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55828273" y3="-0.4433569" z3="1.10439064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.30393813" y3="-2.28524773" z3="2.00884476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.97608632" y3="-2.95614218" z3="1.19540108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.27012401" y3="-2.68795864" z3="2.36785028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27617133" y3="-2.36791465" z3="3.14026288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.2923526" y3="-2.01870137" z3="2.7736267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14628869" y3="-3.42180371" z3="3.43910587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6606005" y3="-1.56076003" z3="4.38928682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66607578" y3="-1.87865482" z3="4.72415615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69742318" y3="-0.48269116" z3="4.16282817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.69778728" y3="-1.80988627" z3="5.51726314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.6363365" y3="-1.089191" z3="6.81280079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09701085" y3="-1.87353244" z3="6.24944796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82125768" y3="-1.53233212" z3="7.80781978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74722619" y3="0.15148748" z3="6.92201165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32304673" y3="0.9872758" z3="7.36275469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4706002" y3="0.47984002" z3="5.90324523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52261268" y3="-0.06174185" z3="7.74780285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19226634" y3="0.80661622" z3="7.60393909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07162165" y3="-0.94017653" z3="7.35715675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27358504" y3="-0.24419365" z3="9.24653635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37314734" y3="-1.12351421" z3="9.41785549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29138034" y3="0.62979034" z3="9.62461726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56041851" y3="-0.40496329" z3="10.05160149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.21663861" y3="0.47737487" z3="9.93755268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34871391" y3="-0.53073617" z3="11.1275763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13013998" y3="-1.28997674" z3="9.71543169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67699574" y3="-3.00333112" z3="6.01289564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78756992" y3="-2.83695326" z3="7.12770388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95424166" y3="-0.7963131" z3="6.12307811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0594387" y3="0.19837226" z3="5.67473201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77994848" y3="2.7222853" z3="9.05403647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35528753" y3="2.62958915" z3="9.99221208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98547716" y3="3.7192661" z3="8.62912277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70705955" y3="2.68201071" z3="9.31545801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14236349" y3="1.61302657" z3="8.06958959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21073011" y3="1.69333183" z3="7.79476945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57255153" y3="1.75843777" z3="7.13587103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86790586" y3="0.22456942" z3="8.63669271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44352428" y3="0.09529914" z3="9.57468731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81009653" y3="0.10543595" z3="8.92764753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.2851292" y3="-0.94970884" z3="7.77858955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03257687" y3="-2.122111" z3="8.20215214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23268831" y3="-0.78218292" z3="7.21873493">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5145,-.8818,1.4443;-5.9506,-.1973,2.1924;-6.1997,-.9015,.5796;-4.5583,-.4434,1.1044;-5.3039,-2.2852,2.0088;-4.9761,-2.9561,1.1954;-6.2701,-2.688,2.3679;-4.2762,-2.3679,3.1403;-3.2924,-2.0187,2.7736;-4.1463,-3.4218,3.4391;-4.6606,-1.5608,4.3893;-5.6661,-1.8787,4.7242;-4.6974,-.4827,4.1628;-3.6978,-1.8099,5.5173;-1.6363,-1.0892,6.8128;-1.097,-1.8735,6.2494;-1.8213,-1.5323,7.8078;-.7472,.1515,6.922;-1.323,.9873,7.3628;-.4706,.4798,5.9032;.5226,-.0617,7.7478;1.1923,.8066,7.6039;1.0716,-.9402,7.3572;.2736,-.2442,9.2465;-.3731,-1.1235,9.4179;-.2914,.6298,9.6246;1.5604,-.405,10.0516;2.2166,.4774,9.9376;1.3487,-.5307,11.1276;2.1301,-1.29,9.7154;-3.677,-3.0033,6.0129;-3.7876,-2.837,7.1277;-2.9542,-.7963,6.1231;-3.0594,.1984,5.6747;-3.7799,2.7223,9.054;-4.3553,2.6296,9.9922;-3.9855,3.7193,8.6291;-2.7071,2.682,9.3155;-4.1424,1.613,8.0696;-5.2107,1.6933,7.7948;-3.5726,1.7584,7.1359;-3.8679,.2246,8.6367;-4.4435,.0953,9.5747;-2.8101,.1054,8.9276;-4.2851,-.9497,7.7786;-4.0326,-2.1221,8.2022;-5.2327,-.7822,7.2187;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264133816032</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">0.000930818252 0.000198601847 0.025532618784 0.008364620914</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123848820 -0.000655225 0.000075155 0.000153729 0.000371288 0.000442924 0.000690947 0.000869580 0.001908679 0.002292902 0.002652084 0.002987276 0.003311174 0.003630892 0.005016374 0.005443797 0.006704752 0.007361011 0.008924435 0.009954182 0.010924009 0.011835387 0.014737317 0.016730536 0.018052069 0.020779939 0.021601825 0.024278622 0.026735277 0.029202651 0.030124616 0.035122626 0.039052388 0.039485723 0.041400644 0.044504533 0.045235459 0.047097278 0.049743948 0.050433453 0.051088737 0.052295257 0.053072923 0.055160249 0.055848959 0.057608646 0.060861981 0.063862848 0.066056921 0.066480798 0.069435412 0.072823262 0.075931739 0.077018450 0.077525321 0.078961287 0.081998679 0.082263391 0.087668688 0.092158171 0.093564946 0.094898091 0.105892480 0.108998386 0.112289111 0.115087900 0.116278087 0.116848161 0.117935669 0.123261302 0.132180078 0.137043600 0.140947147 0.144442116 0.149743654 0.153576383 0.154629102 0.157038058 0.159922807 0.167385278 0.184601239 0.185623961 0.188614237 0.192474246 0.200147999 0.200292205 0.206524297 0.220759558 0.226673091 0.239210772 0.255879800 0.282850161 0.298061865 0.315756080 0.353185491 0.366805637 0.389913533 0.424304058 0.493411478 0.544004635 0.553918300 0.596524145 0.608991600 0.621222895 0.662887648 0.721974818 0.753171239 0.768082060 0.771690973 0.776941051 0.779732341 0.780660414 0.791365093 0.797547985 0.808023862 0.825516969 0.826703491 0.828709549 0.840026900 0.851622546 0.856261570 0.870820683 0.878368360 0.893893392 0.902134969 0.910462973 0.914799625 0.922868029 0.926701281 0.930420372 0.936387872 0.967968462 1.069385758 1.098816092 1.286573081</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52960321" y3="-0.89146069" z3="1.44005065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95664011" y3="-0.1982082" z3="2.18681429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.22278259" y3="-0.91519965" z3="0.58193856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57557519" y3="-0.45864395" z3="1.08965829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.31958384" y3="-2.29158151" z3="2.01417859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.00161894" y3="-2.97242422" z3="1.2027293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2828962" y3="-2.68918103" z3="2.38212157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28311059" y3="-2.37039631" z3="3.13682978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30046965" y3="-2.02957667" z3="2.75909145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15666761" y3="-3.42284325" z3="3.4438412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65281972" y3="-1.55088141" z3="4.38202127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65995024" y3="-1.85682235" z3="4.72499256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68177832" y3="-0.4742903" z3="4.14903508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68784739" y3="-1.8021978" z3="5.50795203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.62858265" y3="-1.08439544" z3="6.80821988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.08707223" y3="-1.8656336" z3="6.24264816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81583279" y3="-1.53252063" z3="7.80063794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74081413" y3="0.15678243" z3="6.92627829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31957249" y3="0.99022273" z3="7.36802938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45962321" y3="0.48964782" z3="5.90991935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52599466" y3="-0.05794589" z3="7.75717383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19459841" y3="0.8124309" z3="7.62035717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07895039" y3="-0.93340894" z3="7.36488496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27095204" y3="-0.24740155" z3="9.25426791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37316772" y3="-1.12934925" z3="9.41951636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29846367" y3="0.62303403" z3="9.63310405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.55496801" y3="-0.40635795" z3="10.06426999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20665252" y3="0.47852583" z3="9.95583892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34019732" y3="-0.53728496" z3="11.13832845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.1303323" y3="-1.28696503" z3="9.72729506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66644912" y3="-2.99695866" z3="6.00040211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.77998243" y3="-2.83367297" z3="7.11571637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94497879" y3="-0.79001058" z3="6.11682697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05016754" y3="0.20590822" z3="5.67119217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77852512" y3="2.71899579" z3="9.05685715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35647024" y3="2.62371796" z3="9.99302615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.98267347" y3="3.71722272" z3="8.63407315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.70664531" y3="2.67774091" z3="9.32126048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.13807092" y3="1.6127253" z3="8.0685691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.20542187" y3="1.69392774" z3="7.79089407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56573095" y3="1.76062202" z3="7.13694473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86526746" y3="0.22266208" z3="8.63268939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44365065" y3="0.0908373" z3="9.56864226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.80839839" y3="0.1023312" z3="8.92633645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.27997489" y3="-0.94900172" z3="7.77021177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.02710501" y3="-2.12275643" z3="8.19070398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22614497" y3="-0.78062679" z3="7.20898118">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5296,-.8915,1.4401;-5.9566,-.1982,2.1868;-6.2228,-.9152,.5819;-4.5756,-.4586,1.0897;-5.3196,-2.2916,2.0142;-5.0016,-2.9724,1.2027;-6.2829,-2.6892,2.3821;-4.2831,-2.3704,3.1368;-3.3005,-2.0296,2.7591;-4.1567,-3.4228,3.4438;-4.6528,-1.5509,4.382;-5.66,-1.8568,4.725;-4.6818,-.4743,4.149;-3.6878,-1.8022,5.508;-1.6286,-1.0844,6.8082;-1.0871,-1.8656,6.2426;-1.8158,-1.5325,7.8006;-.7408,.1568,6.9263;-1.3196,.9902,7.368;-.4596,.4896,5.9099;.526,-.0579,7.7572;1.1946,.8124,7.6204;1.079,-.9334,7.3649;.271,-.2474,9.2543;-.3732,-1.1293,9.4195;-.2985,.623,9.6331;1.555,-.4064,10.0643;2.2067,.4785,9.9558;1.3402,-.5373,11.1383;2.1303,-1.287,9.7273;-3.6664,-2.997,6.0004;-3.78,-2.8337,7.1157;-2.945,-.79,6.1168;-3.0502,.2059,5.6712;-3.7785,2.719,9.0569;-4.3565,2.6237,9.993;-3.9827,3.7172,8.6341;-2.7066,2.6777,9.3213;-4.1381,1.6127,8.0686;-5.2054,1.6939,7.7909;-3.5657,1.7606,7.1369;-3.8653,.2227,8.6327;-4.4437,.0908,9.5686;-2.8084,.1023,8.9263;-4.28,-.949,7.7702;-4.0271,-2.1228,8.1907;-5.2261,-.7806,7.209;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264127652285</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">0.002198039150 0.000323379887 0.036307479819 0.008397830044</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123849509 -0.000395943 0.000075841 0.000159379 0.000318248 0.000442239 0.000694614 0.000869188 0.001914652 0.002350100 0.002653378 0.002995332 0.003310716 0.003631344 0.005016449 0.005443677 0.006719013 0.007384441 0.008927679 0.009955061 0.010925971 0.011835504 0.014743529 0.016731113 0.018057615 0.020780212 0.021604477 0.024286178 0.026736282 0.029203206 0.030123890 0.035122910 0.039052369 0.039486332 0.041402261 0.044505217 0.045236356 0.047097060 0.049743917 0.050433285 0.051089988 0.052295213 0.053072888 0.055159856 0.055846507 0.057642904 0.060864089 0.063866811 0.066058801 0.066481309 0.069452206 0.072823727 0.075935516 0.077118525 0.077525224 0.078962810 0.082116792 0.082322465 0.087729411 0.092158013 0.093616753 0.095138329 0.105897123 0.109002787 0.112291135 0.115096632 0.116278719 0.116847531 0.117937172 0.123263076 0.132182481 0.137068956 0.140948189 0.144444227 0.149746142 0.153707981 0.154659021 0.157090717 0.159927931 0.167398847 0.184627491 0.185650171 0.188615353 0.192528387 0.200159720 0.200294852 0.206527895 0.220759095 0.226688052 0.239206029 0.255888962 0.282850848 0.298069003 0.315770546 0.353185843 0.366810639 0.389915594 0.424305360 0.493414442 0.544005521 0.553918101 0.596524082 0.608991740 0.621223818 0.662889055 0.721981115 0.753172989 0.768085943 0.771691242 0.776951080 0.779732598 0.780660557 0.791365182 0.797550046 0.808030387 0.825520529 0.826722962 0.829118956 0.840060739 0.851626220 0.856288457 0.870825884 0.878404273 0.894216889 0.902136094 0.910462994 0.914801113 0.922882162 0.926771479 0.931412508 0.936666390 0.968055637 1.069397000 1.098830864 1.286577190</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.53691603" y3="-0.89885026" z3="1.44374055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.96402093" y3="-0.20933571" z3="2.19197668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.23391647" y3="-0.92586253" z3="0.58872006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5852711" y3="-0.4629336" z3="1.08740042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.31801966" y3="-2.29795731" z3="2.01589261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.99878554" y3="-2.97437512" z3="1.20429016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.28033145" y3="-2.69779853" z3="2.39034723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2772697" y3="-2.3712138" z3="3.13604167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29626021" y3="-2.0295886" z3="2.75470305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14749485" y3="-3.4222046" z3="3.44468798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64570608" y3="-1.54853794" z3="4.37962519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65347192" y3="-1.85189906" z3="4.72156615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.67176333" y3="-0.47198096" z3="4.1438987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68297841" y3="-1.79863483" z3="5.50759888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.6293648" y3="-1.07871201" z3="6.81502694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.08573469" y3="-1.8604705" z3="6.25208335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82005853" y3="-1.52554284" z3="7.80710514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74231197" y3="0.1622184" z3="6.93436836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31960119" y3="0.99365283" z3="7.38149832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46581459" y3="0.49886489" z3="5.91843592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52799555" y3="-0.05523856" z3="7.75858391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19067652" y3="0.82093036" z3="7.63028525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.08475915" y3="-0.92258875" z3="7.35387924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27845388" y3="-0.26557179" z3="9.25396791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35572266" y3="-1.15698273" z3="9.40946568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30005981" y3="0.59368591" z3="9.6449763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56561816" y3="-0.42079572" z3="10.06011104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.20645746" y3="0.47538927" z3="9.9674746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35224954" y3="-0.57359244" z3="11.13272982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15222101" y3="-1.28816523" z3="9.70770215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66187874" y3="-2.99296652" z3="6.00120712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7809429" y3="-2.82843256" z3="7.11590136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94355658" y3="-0.78525012" z3="6.11862517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04773661" y3="0.21040503" z3="5.67223929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.7881452" y3="2.72628972" z3="9.05360539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.3710402" y3="2.63120957" z3="9.98687207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99043464" y3="3.72431825" z3="8.62937411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71750019" y3="2.68541322" z3="9.32359601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14225494" y3="1.619537" z3="8.06361238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.20834802" y3="1.7004571" z3="7.78055513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56520155" y3="1.76747664" z3="7.13476298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87194017" y3="0.22964657" z3="8.62949947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45380532" y3="0.09868137" z3="9.56343204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81609606" y3="0.10898522" z3="8.92697436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28405786" y3="-0.94264266" z3="7.7663792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03394521" y3="-2.11580378" z3="8.18929154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.22815718" y3="-0.77389502" z3="7.20124093">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5369,-.8989,1.4437;-5.964,-.2093,2.192;-6.2339,-.9259,.5887;-4.5853,-.4629,1.0874;-5.318,-2.298,2.0159;-4.9988,-2.9744,1.2043;-6.2803,-2.6978,2.3903;-4.2773,-2.3712,3.136;-3.2963,-2.0296,2.7547;-4.1475,-3.4222,3.4447;-4.6457,-1.5485,4.3796;-5.6535,-1.8519,4.7216;-4.6718,-.472,4.1439;-3.683,-1.7986,5.5076;-1.6294,-1.0787,6.815;-1.0857,-1.8605,6.2521;-1.8201,-1.5255,7.8071;-.7423,.1622,6.9344;-1.3196,.9937,7.3815;-.4658,.4989,5.9184;.528,-.0552,7.7586;1.1907,.8209,7.6303;1.0848,-.9226,7.3539;.2785,-.2656,9.254;-.3557,-1.157,9.4095;-.3001,.5937,9.645;1.5656,-.4208,10.0601;2.2065,.4754,9.9675;1.3522,-.5736,11.1327;2.1522,-1.2882,9.7077;-3.6619,-2.993,6.0012;-3.7809,-2.8284,7.1159;-2.9436,-.7853,6.1186;-3.0477,.2104,5.6722;-3.7881,2.7263,9.0536;-4.371,2.6312,9.9869;-3.9904,3.7243,8.6294;-2.7175,2.6854,9.3236;-4.1423,1.6195,8.0636;-5.2083,1.7005,7.7806;-3.5652,1.7675,7.1348;-3.8719,.2296,8.6295;-4.4538,.0987,9.5634;-2.8161,.109,8.927;-4.2841,-.9426,7.7664;-4.0339,-2.1158,8.1893;-5.2282,-.7739,7.2012;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264123095705</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">0.002008353868 0.000342485221 0.025400718648 0.008430413771</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123850484 -0.000180716 0.000095117 0.000158502 0.000342003 0.000440679 0.000692699 0.000870121 0.001915719 0.002406524 0.002654026 0.003018932 0.003315392 0.003631386 0.005023784 0.005445180 0.006727638 0.007402704 0.008930259 0.009955053 0.010928517 0.011835381 0.014748433 0.016731652 0.018061758 0.020780391 0.021608181 0.024287450 0.026737144 0.029203555 0.030124151 0.035123364 0.039052373 0.039487466 0.041404496 0.044506168 0.045236398 0.047097238 0.049744435 0.050433474 0.051093489 0.052295489 0.053073159 0.055162152 0.055846236 0.057663822 0.060864424 0.063871585 0.066058736 0.066481147 0.069457103 0.072823732 0.075943781 0.077183808 0.077525834 0.078965146 0.082133210 0.082347472 0.087737284 0.092159050 0.093630639 0.095219445 0.105898186 0.109003003 0.112291812 0.115100785 0.116278671 0.116848289 0.117938810 0.123263609 0.132186360 0.137079809 0.140951609 0.144448131 0.149747523 0.153758345 0.154670548 0.157119293 0.159928741 0.167398678 0.184652695 0.185650080 0.188615685 0.192547263 0.200185099 0.200295741 0.206527994 0.220773976 0.226734653 0.239189124 0.255904248 0.282849724 0.298086940 0.315832514 0.353186400 0.366855370 0.389919419 0.424310141 0.493430398 0.544011083 0.553918107 0.596523816 0.608992990 0.621231627 0.662894939 0.721987770 0.753172736 0.768096392 0.771691355 0.776951615 0.779736734 0.780660681 0.791369637 0.797569132 0.808043847 0.825527817 0.826740043 0.829319626 0.840064927 0.851631624 0.856340025 0.870833336 0.878437983 0.894290938 0.902136527 0.910463232 0.914807530 0.922885658 0.926818497 0.931807986 0.936768806 0.968148787 1.069401105 1.098859180 1.286587906</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.52826528" y3="-0.89616876" z3="1.44574889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.96323275" y3="-0.21035954" z3="2.19412473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.2202712" y3="-0.92458363" z3="0.58700966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.57836997" y3="-0.45263885" z3="1.09720442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.30517457" y3="-2.29604449" z3="2.01608495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.97853008" y3="-2.97043535" z3="1.20372781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26551754" y3="-2.70378527" z3="2.38214959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2706187" y3="-2.36731121" z3="3.14076755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29012342" y3="-2.01848813" z3="2.76529158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13621944" y3="-3.41888485" z3="3.44701789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64995979" y3="-1.55180378" z3="4.38516701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65690826" y3="-1.86293073" z3="4.72308282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68293275" y3="-0.47507529" z3="4.15328244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.68880128" y3="-1.79959761" z3="5.51494732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.63417142" y3="-1.07824374" z3="6.81936072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09111346" y3="-1.86073093" z3="6.25684197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82470097" y3="-1.52421554" z3="7.81214941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74625095" y3="0.1626091" z3="6.93767178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32124279" y3="0.99288016" z3="7.39029384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4740417" y3="0.50245569" z3="5.92102379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52841709" y3="-0.05774301" z3="7.75480981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19078275" y3="0.81844832" z3="7.62557106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.08279109" y3="-0.92381616" z3="7.34406836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28799051" y3="-0.27236058" z3="9.25090904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34762877" y3="-1.16160903" z3="9.40793819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2848546" y3="0.5873694" z3="9.64854938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58050829" y3="-0.4346842" z3="10.04627239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22487052" y3="0.45564606" z3="9.94513098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37765026" y3="-0.583311" z3="11.11996861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15847405" y3="-1.3057982" z3="9.69054759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.66821341" y3="-2.99305746" z3="6.010765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78492489" y3="-2.82680563" z3="7.12479989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.94841848" y3="-0.78542792" z3="6.12337814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.05249399" y3="0.20925073" z3="5.67476932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80535105" y3="2.73398223" z3="9.04783654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39468148" y3="2.6409351" z3="9.97711011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.0072121" y3="3.72985813" z3="8.61835796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73667197" y3="2.69690427" z3="9.3257455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.1494802" y3="1.62283847" z3="8.05950802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21391131" y3="1.69947044" z3="7.7692616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56703447" y3="1.76952442" z3="7.13401378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87855368" y3="0.23550923" z3="8.63133927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.46179307" y3="0.10750358" z3="9.5648088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82307059" y3="0.11678768" z3="8.93089259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28866154" y3="-0.94006587" z3="7.7718246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.0363705" y3="-2.11211726" z3="8.19738167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23319613" y3="-0.77454174" z3="7.20684547">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5283,-.8962,1.4457;-5.9632,-.2104,2.1941;-6.2203,-.9246,.587;-4.5784,-.4526,1.0972;-5.3052,-2.296,2.0161;-4.9785,-2.9704,1.2037;-6.2655,-2.7038,2.3821;-4.2706,-2.3673,3.1408;-3.2901,-2.0185,2.7653;-4.1362,-3.4189,3.447;-4.65,-1.5518,4.3852;-5.6569,-1.8629,4.7231;-4.6829,-.4751,4.1533;-3.6888,-1.7996,5.5149;-1.6342,-1.0782,6.8194;-1.0911,-1.8607,6.2568;-1.8247,-1.5242,7.8121;-.7463,.1626,6.9377;-1.3212,.9929,7.3903;-.474,.5025,5.921;.5284,-.0577,7.7548;1.1908,.8184,7.6256;1.0828,-.9238,7.3441;.288,-.2724,9.2509;-.3476,-1.1616,9.4079;-.2849,.5874,9.6485;1.5805,-.4347,10.0463;2.2249,.4556,9.9451;1.3777,-.5833,11.12;2.1585,-1.3058,9.6905;-3.6682,-2.9931,6.0108;-3.7849,-2.8268,7.1248;-2.9484,-.7854,6.1234;-3.0525,.2093,5.6748;-3.8054,2.734,9.0478;-4.3947,2.6409,9.9771;-4.0072,3.7299,8.6184;-2.7367,2.6969,9.3257;-4.1495,1.6228,8.0595;-5.2139,1.6995,7.7693;-3.567,1.7695,7.134;-3.8786,.2355,8.6313;-4.4618,.1075,9.5648;-2.8231,.1168,8.9309;-4.2887,-.9401,7.7718;-4.0364,-2.1121,8.1974;-5.2332,-.7745,7.2068;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264126903102</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">0.001277459935 0.000249111235 0.024119554799 0.008420829203</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852063 -0.000220068 0.000078534 0.000150917 0.000347615 0.000450358 0.000689027 0.000883896 0.001917541 0.002437559 0.002656947 0.003071102 0.003316565 0.003631731 0.005032112 0.005448714 0.006740397 0.007414863 0.008932453 0.009955696 0.010932625 0.011835673 0.014751482 0.016732655 0.018063134 0.020781729 0.021609218 0.024291804 0.026738879 0.029204536 0.030124270 0.035123510 0.039052472 0.039488397 0.041405560 0.044506207 0.045236906 0.047098270 0.049745016 0.050434235 0.051095926 0.052296514 0.053074708 0.055162504 0.055847132 0.057670791 0.060865045 0.063879001 0.066061309 0.066480890 0.069463459 0.072825395 0.075955667 0.077215607 0.077526451 0.078969403 0.082145463 0.082359542 0.087738726 0.092158712 0.093636247 0.095243326 0.105899110 0.109004485 0.112293654 0.115102220 0.116278745 0.116850221 0.117942256 0.123264478 0.132190086 0.137085252 0.140954677 0.144451871 0.149753982 0.153772813 0.154672637 0.157122337 0.159933574 0.167398832 0.184685247 0.185651682 0.188615712 0.192558142 0.200215560 0.200308382 0.206529240 0.220788016 0.226768741 0.239206444 0.255916782 0.282851804 0.298112439 0.315909548 0.353186897 0.366922554 0.389924086 0.424314769 0.493459035 0.544030086 0.553918447 0.596526217 0.608994551 0.621241168 0.662904515 0.721994232 0.753172828 0.768121032 0.771691418 0.776957277 0.779743482 0.780660688 0.791371996 0.797591657 0.808065434 0.825532567 0.826754730 0.829417565 0.840066074 0.851633503 0.856364583 0.870838333 0.878444752 0.894298351 0.902137301 0.910464605 0.914825495 0.922886168 0.926840925 0.931982409 0.936784715 0.968179386 1.069404879 1.098877445 1.286601995</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.51274898" y3="-0.88384638" z3="1.45143022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95585813" y3="-0.20474306" z3="2.20049917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19615165" y3="-0.90575941" z3="0.58538804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55895027" y3="-0.43746351" z3="1.11515846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29313262" y3="-2.28760608" z3="2.01191704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95882281" y3="-2.95410741" z3="1.19714628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25703183" y3="-2.69831433" z3="2.36792887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26689501" y3="-2.36608145" z3="3.14500119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28408278" y3="-2.01156702" z3="2.78059578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13245823" y3="-3.41982454" z3="3.44333142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65821204" y3="-1.56122033" z3="4.3937832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66336652" y3="-1.88341274" z3="4.72581252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69864434" y3="-0.48315029" z3="4.16770052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.698003" y3="-1.80721182" z3="5.52441612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.63937261" y3="-1.0842412" z3="6.82179058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10007162" y3="-1.87059771" z3="6.26144366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82662628" y3="-1.52454595" z3="7.81737807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74891178" y3="0.1550647" z3="6.92967027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32096335" y3="0.98893323" z3="7.37864055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4797586" y3="0.48775894" z3="5.91052526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52752005" y3="-0.06312862" z3="7.74424458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19248144" y3="0.81002352" z3="7.60732913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07763137" y3="-0.9337753" z3="7.33821336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28995955" y3="-0.26714144" z3="9.24210627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35070687" y3="-1.15242477" z3="9.40556093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27726666" y3="0.59808991" z3="9.63608251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58351544" y3="-0.43183992" z3="10.03627077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.23268962" y3="0.45789984" z3="9.93458301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37920791" y3="-0.57899355" z3="11.111514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15779395" y3="-1.30628373" z3="9.68061003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67785441" y3="-2.99947388" z3="6.02300998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78984021" y3="-2.83064893" z3="7.13686611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95577617" y3="-0.79207694" z3="6.12927469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0602371" y3="0.20155934" z3="5.67846681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81358712" y3="2.73743575" z3="9.04485375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.40562368" y3="2.64570769" z3="9.97270509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01690462" y3="3.73127629" z3="8.61153771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.74561045" y3="2.70469321" z3="9.32599763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15180537" y3="1.62184714" z3="8.05909518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21604885" y3="1.69372836" z3="7.76677371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.56798437" y3="1.76798096" z3="7.13415203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87740977" y3="0.23690581" z3="8.63503057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45729711" y3="0.11170504" z3="9.57096115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82062036" y3="0.12029246" z3="8.93105754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29007097" y3="-0.94188683" z3="7.78093228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.0367823" y3="-2.11224761" z3="8.20966574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2367945" y3="-0.77795017" z3="7.21890001">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5127,-.8838,1.4514;-5.9559,-.2047,2.2005;-6.1962,-.9058,.5854;-4.559,-.4375,1.1152;-5.2931,-2.2876,2.0119;-4.9588,-2.9541,1.1971;-6.257,-2.6983,2.3679;-4.2669,-2.3661,3.145;-3.2841,-2.0116,2.7806;-4.1325,-3.4198,3.4433;-4.6582,-1.5612,4.3938;-5.6634,-1.8834,4.7258;-4.6986,-.4832,4.1677;-3.698,-1.8072,5.5244;-1.6394,-1.0842,6.8218;-1.1001,-1.8706,6.2614;-1.8266,-1.5245,7.8174;-.7489,.1551,6.9297;-1.321,.9889,7.3786;-.4798,.4878,5.9105;.5275,-.0631,7.7442;1.1925,.81,7.6073;1.0776,-.9338,7.3382;.29,-.2671,9.2421;-.3507,-1.1524,9.4056;-.2773,.5981,9.6361;1.5835,-.4318,10.0363;2.2327,.4579,9.9346;1.3792,-.579,11.1115;2.1578,-1.3063,9.6806;-3.6779,-2.9995,6.023;-3.7898,-2.8306,7.1369;-2.9558,-.7921,6.1293;-3.0602,.2016,5.6785;-3.8136,2.7374,9.0449;-4.4056,2.6457,9.9727;-4.0169,3.7313,8.6115;-2.7456,2.7047,9.326;-4.1518,1.6218,8.0591;-5.216,1.6937,7.7668;-3.568,1.768,7.1342;-3.8774,.2369,8.635;-4.4573,.1117,9.571;-2.8206,.1203,8.9311;-4.2901,-.9419,7.7809;-4.0368,-2.1122,8.2097;-5.2368,-.778,7.2189;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264130393194</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">0.000942693888 0.000243576841 0.027660450064 0.008441470886</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123851794 -0.000282953 0.000070708 0.000150824 0.000305472 0.000441496 0.000681409 0.000899347 0.001917427 0.002489256 0.002668417 0.003267479 0.003332617 0.003635149 0.005051316 0.005451324 0.006769597 0.007440408 0.008931818 0.009956469 0.010945401 0.011838190 0.014751412 0.016734200 0.018064649 0.020784785 0.021611500 0.024306226 0.026746438 0.029207893 0.030124981 0.035123464 0.039052225 0.039492068 0.041405259 0.044506342 0.045236415 0.047101256 0.049744795 0.050435898 0.051097627 0.052296732 0.053077074 0.055162002 0.055847277 0.057671648 0.060866533 0.063872329 0.066064836 0.066481333 0.069471437 0.072829006 0.075952295 0.077212303 0.077527164 0.078967836 0.082155227 0.082364835 0.087741039 0.092162750 0.093641423 0.095263367 0.105900532 0.109005096 0.112297083 0.115102082 0.116278932 0.116858284 0.117946693 0.123265172 0.132198885 0.137097453 0.140957351 0.144455071 0.149772885 0.153782900 0.154674021 0.157125177 0.159931774 0.167398504 0.184746586 0.185653222 0.188616746 0.192558149 0.200232387 0.200329652 0.206529787 0.220786913 0.226783327 0.239234552 0.255924822 0.282863116 0.298153427 0.315998034 0.353187648 0.367067117 0.389929695 0.424325421 0.493505255 0.544099420 0.553918333 0.596538839 0.608999291 0.621250761 0.662915354 0.722005781 0.753173634 0.768162058 0.771693701 0.776955202 0.779750502 0.780661436 0.791376357 0.797620718 0.808123162 0.825549719 0.826770323 0.829429175 0.840063010 0.851639526 0.856402550 0.870850315 0.878500680 0.894301323 0.902139217 0.910481158 0.914825585 0.922886946 0.926882760 0.932041231 0.936788946 0.968183894 1.069406172 1.098877855 1.286598572</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.4984932" y3="-0.87635534" z3="1.45264789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95139777" y3="-0.20305224" z3="2.20150676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.1743934" y3="-0.8980782" z3="0.58064562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54481085" y3="-0.42279257" z3="1.12689698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27693614" y3="-2.28210554" z3="2.00865373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9319831" y3="-2.94322699" z3="1.19340819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24153633" y3="-2.69987472" z3="2.35339593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26070659" y3="-2.36190027" z3="3.14989321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27676956" y3="-1.99895354" z3="2.79639409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12198695" y3="-3.41689907" z3="3.4416656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66738856" y3="-1.56889132" z3="4.40059614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67134224" y3="-1.90229571" z3="4.72549815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.716271" y3="-0.4899929" z3="4.18083186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70899705" y3="-1.81276342" z3="5.53327537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64750186" y3="-1.08843668" z3="6.82555904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10912003" y3="-1.87620354" z3="6.26567254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83426873" y3="-1.52685715" z3="7.82255642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75596935" y3="0.15127103" z3="6.93036741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32593817" y3="0.98516209" z3="7.38287921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49080098" y3="0.48500729" z3="5.90973462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52457808" y3="-0.06693498" z3="7.73863844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18751284" y3="0.80779721" z3="7.59960045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07434409" y3="-0.93615366" z3="7.32774857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29569118" y3="-0.27305632" z3="9.23802778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.33992082" y3="-1.16095978" z3="9.4053881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27281379" y3="0.58992004" z3="9.63584136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.59499899" y3="-0.43216267" z3="10.02292841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.24107741" y3="0.45500353" z3="9.90692256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4016321" y3="-0.56982329" z3="11.09953958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16715576" y3="-1.30850149" z3="9.6699587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.6900145" y3="-3.00376125" z3="6.03493148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7988558" y3="-2.83203678" z3="7.1481618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96457053" y3="-0.79688745" z3="6.13416876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06845353" y3="0.19549435" z3="5.68046817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.81698248" y3="2.74195107" z3="9.03990776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.40738447" y3="2.65343576" z3="9.9689464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.02072663" y3="3.73463341" z3="8.60382344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.74865513" y3="2.7093364" z3="9.31950477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15716343" y3="1.62374363" z3="8.05817768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22159474" y3="1.69577993" z3="7.76679753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57452019" y3="1.7665184" z3="7.1321961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.88301194" y3="0.2403708" z3="8.63819096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.46219523" y3="0.11834202" z3="9.57501266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82608899" y3="0.12408662" z3="8.93377622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.2970725" y3="-0.94088215" z3="7.78816802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04337894" y3="-2.11028064" z3="8.21965632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24445894" y3="-0.77839667" z3="7.226791">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4985,-.8764,1.4526;-5.9514,-.2031,2.2015;-6.1744,-.8981,.5806;-4.5448,-.4228,1.1269;-5.2769,-2.2821,2.0087;-4.932,-2.9432,1.1934;-6.2415,-2.6999,2.3534;-4.2607,-2.3619,3.1499;-3.2768,-1.999,2.7964;-4.122,-3.4169,3.4417;-4.6674,-1.5689,4.4006;-5.6713,-1.9023,4.7255;-4.7163,-.49,4.1808;-3.709,-1.8128,5.5333;-1.6475,-1.0884,6.8256;-1.1091,-1.8762,6.2657;-1.8343,-1.5269,7.8226;-.756,.1513,6.9304;-1.3259,.9852,7.3829;-.4908,.485,5.9097;.5246,-.0669,7.7386;1.1875,.8078,7.5996;1.0743,-.9362,7.3277;.2957,-.2731,9.238;-.3399,-1.161,9.4054;-.2728,.5899,9.6358;1.595,-.4322,10.0229;2.2411,.455,9.9069;1.4016,-.5698,11.0995;2.1672,-1.3085,9.67;-3.69,-3.0038,6.0349;-3.7989,-2.832,7.1482;-2.9646,-.7969,6.1342;-3.0685,.1955,5.6805;-3.817,2.742,9.0399;-4.4074,2.6534,9.9689;-4.0207,3.7346,8.6038;-2.7487,2.7093,9.3195;-4.1572,1.6237,8.0582;-5.2216,1.6958,7.7668;-3.5745,1.7665,7.1322;-3.883,.2404,8.6382;-4.4622,.1183,9.575;-2.8261,.1241,8.9338;-4.2971,-.9409,7.7882;-4.0434,-2.1103,8.2197;-5.2445,-.7784,7.2268;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264129857062</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">0.001020959364 0.000227249507 0.024861254089 0.008433585796</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852381 -0.000305119 0.000076817 0.000105006 0.000297688 0.000440951 0.000686459 0.000903791 0.001918659 0.002501474 0.002679048 0.003303384 0.003441571 0.003650720 0.005066149 0.005452632 0.006795104 0.007469036 0.008932873 0.009957109 0.010956875 0.011844869 0.014752569 0.016735448 0.018066127 0.020788005 0.021615446 0.024328325 0.026753399 0.029211527 0.030125350 0.035123614 0.039052335 0.039498220 0.041405622 0.044507883 0.045236975 0.047104885 0.049747080 0.050440085 0.051101838 0.052298249 0.053078560 0.055162588 0.055849665 0.057671587 0.060869045 0.063874234 0.066078060 0.066482726 0.069484696 0.072829202 0.075955446 0.077216787 0.077527236 0.078968017 0.082163402 0.082367233 0.087742255 0.092170926 0.093643690 0.095261207 0.105900995 0.109007364 0.112302892 0.115102961 0.116279582 0.116863199 0.117952161 0.123270900 0.132204665 0.137106949 0.140959773 0.144458701 0.149794078 0.153783942 0.154673949 0.157123354 0.159932587 0.167399202 0.184821744 0.185663857 0.188619079 0.192563710 0.200238864 0.200350599 0.206531168 0.220791425 0.226786330 0.239253941 0.255928816 0.282870940 0.298176788 0.316057211 0.353187862 0.367232024 0.389935872 0.424341999 0.493573124 0.544163484 0.553918698 0.596554516 0.609001342 0.621255144 0.662928344 0.722019239 0.753176819 0.768209533 0.771694907 0.776956658 0.779757940 0.780662326 0.791377789 0.797635652 0.808205151 0.825555594 0.826781102 0.829461124 0.840064309 0.851647155 0.856449387 0.870864660 0.878562930 0.894302435 0.902145253 0.910487636 0.914826546 0.922888162 0.926895666 0.932079445 0.936789856 0.968188116 1.069406330 1.098882695 1.286601551</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.48612898" y3="-0.88425118" z3="1.44531399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94704833" y3="-0.21241347" z3="2.19042387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.15618465" y3="-0.90941054" z3="0.56907187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53197648" y3="-0.42703905" z3="1.12515489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26124373" y3="-2.28828838" z3="2.00354121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.90733728" y3="-2.94787333" z3="1.19117184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.22587665" y3="-2.71086263" z3="2.34245144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25185955" y3="-2.36117464" z3="3.15169015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26850368" y3="-1.99177344" z3="2.80426386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.10852878" y3="-3.41520694" z3="3.44542169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6708516" y3="-1.56972142" z3="4.40044439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67460354" y3="-1.90876719" z3="4.71925713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.7239646" y3="-0.49103282" z3="4.18015135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71762895" y3="-1.80975162" z3="5.53787261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.65735617" y3="-1.08351885" z3="6.82968887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.1201946" y3="-1.87188348" z3="6.27001758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.84163646" y3="-1.5205616" z3="7.82723841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76571183" y3="0.15538105" z3="6.93036022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3328373" y3="0.98881665" z3="7.38673266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.5072133" y3="0.48948152" z3="5.90887178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5195142" y3="-0.06517429" z3="7.73043908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18322814" y3="0.80717952" z3="7.58695034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.0642975" y3="-0.93558952" z3="7.31700416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29976983" y3="-0.27127342" z3="9.23043099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34166406" y3="-1.15390176" z3="9.40059788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25912373" y3="0.59517602" z3="9.63277373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.60239486" y3="-0.44290893" z3="10.00818056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.25458965" y3="0.44341175" z3="9.89814159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41139843" y3="-0.58929038" z3="11.08627523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.16743258" y3="-1.32016209" z3="9.64509745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69866938" y3="-3.00031943" z3="6.04070673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.80773906" y3="-2.82826153" z3="7.15333194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.97557687" y3="-0.79278288" z3="6.13969051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07995125" y3="0.19927519" z3="5.68523538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.8121421" y3="2.74445107" z3="9.04856516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39570495" y3="2.65625076" z3="9.98200912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.01670437" y3="3.73810074" z3="8.6151325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.74173833" y3="2.70886383" z3="9.32001967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.16240972" y3="1.6280441" z3="8.0681687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22852359" y3="1.70362518" z3="7.78376368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.5852113" y3="1.76953097" z3="7.13850366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.88885432" y3="0.24357487" z3="8.64580283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.46610079" y3="0.12115336" z3="9.58375978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8314691" y3="0.12574134" z3="8.9391708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.30564975" y3="-0.93653067" z3="7.79531567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.05267949" y3="-2.10629541" z3="8.22603619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.25351059" y3="-0.77269974" z3="7.23510865">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4861,-.8843,1.4453;-5.947,-.2124,2.1904;-6.1562,-.9094,.5691;-4.532,-.427,1.1252;-5.2612,-2.2883,2.0035;-4.9073,-2.9479,1.1912;-6.2259,-2.7109,2.3425;-4.2519,-2.3612,3.1517;-3.2685,-1.9918,2.8043;-4.1085,-3.4152,3.4454;-4.6709,-1.5697,4.4004;-5.6746,-1.9088,4.7193;-4.724,-.491,4.1802;-3.7176,-1.8098,5.5379;-1.6574,-1.0835,6.8297;-1.1202,-1.8719,6.27;-1.8416,-1.5206,7.8272;-.7657,.1554,6.9304;-1.3328,.9888,7.3867;-.5072,.4895,5.9089;.5195,-.0652,7.7304;1.1832,.8072,7.587;1.0643,-.9356,7.317;.2998,-.2713,9.2304;-.3417,-1.1539,9.4006;-.2591,.5952,9.6328;1.6024,-.4429,10.0082;2.2546,.4434,9.8981;1.4114,-.5893,11.0863;2.1674,-1.3202,9.6451;-3.6987,-3.0003,6.0407;-3.8077,-2.8283,7.1533;-2.9756,-.7928,6.1397;-3.08,.1993,5.6852;-3.8121,2.7445,9.0486;-4.3957,2.6563,9.982;-4.0167,3.7381,8.6151;-2.7417,2.7089,9.32;-4.1624,1.628,8.0682;-5.2285,1.7036,7.7838;-3.5852,1.7695,7.1385;-3.8889,.2436,8.6458;-4.4661,.1212,9.5838;-2.8315,.1257,8.9392;-4.3056,-.9365,7.7953;-4.0527,-2.1063,8.226;-5.2535,-.7727,7.2351;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264126323771</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">0.001044113208 0.000249125404 0.029012478704 0.008430492456</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852530 -0.000032316 0.000053190 0.000134293 0.000312401 0.000444111 0.000691997 0.000903591 0.001919386 0.002503291 0.002681086 0.003304822 0.003508494 0.003675874 0.005072717 0.005452682 0.006807337 0.007482408 0.008934141 0.009959025 0.010968513 0.011851753 0.014754636 0.016737100 0.018067144 0.020791343 0.021618467 0.024347061 0.026757737 0.029213577 0.030125786 0.035124024 0.039052826 0.039507837 0.041406179 0.044510317 0.045237617 0.047107446 0.049749699 0.050443346 0.051104040 0.052298632 0.053078839 0.055165673 0.055850365 0.057672499 0.060872574 0.063875333 0.066085357 0.066487519 0.069490289 0.072830067 0.075955183 0.077217500 0.077527307 0.078970075 0.082164453 0.082369604 0.087742503 0.092176753 0.093644256 0.095262479 0.105900961 0.109008279 0.112304701 0.115104465 0.116279727 0.116869359 0.117954467 0.123275977 0.132208180 0.137114071 0.140965904 0.144460227 0.149819514 0.153784054 0.154673806 0.157127354 0.159934763 0.167401304 0.184894508 0.185705918 0.188623144 0.192568307 0.200243685 0.200353223 0.206532441 0.220791463 0.226786135 0.239280287 0.255931412 0.282872220 0.298188487 0.316148754 0.353190913 0.367403815 0.389940435 0.424374467 0.493670229 0.544292563 0.553920657 0.596559154 0.609003894 0.621271018 0.662945773 0.722042521 0.753178867 0.768253657 0.771694849 0.776958840 0.779762508 0.780662376 0.791379520 0.797643666 0.808309572 0.825557761 0.826782253 0.829464818 0.840067171 0.851652058 0.856507995 0.870878675 0.878701500 0.894303161 0.902145350 0.910487684 0.914831553 0.922888379 0.926904129 0.932091748 0.936791503 0.968189236 1.069406590 1.098882703 1.286606614</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.49450526" y3="-0.87686063" z3="1.44922409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94825558" y3="-0.2029276" z3="2.1967871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16864469" y3="-0.89800332" z3="0.57598184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53952776" y3="-0.42460204" z3="1.12501585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2750258" y3="-2.28249486" z3="2.00589395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9292946" y3="-2.94390842" z3="1.19152721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24047006" y3="-2.69930249" z3="2.34960164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26045793" y3="-2.36218864" z3="3.14877618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27649731" y3="-1.99846905" z3="2.79671973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.12164584" y3="-3.41719735" z3="3.44075519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66918941" y3="-1.56953281" z3="4.39947177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67297251" y3="-1.90402703" z3="4.72322728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71885031" y3="-0.49059502" z3="4.17979282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.7119015" y3="-1.81321523" z3="5.53289195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64962172" y3="-1.08928366" z3="6.82395592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11259608" y3="-1.87758634" z3="6.26384675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.83425911" y3="-1.52686977" z3="7.82144761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75776999" y3="0.14995052" z3="6.92561783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32758063" y3="0.98542212" z3="7.37505654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49228404" y3="0.48015399" z3="5.90436703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5219009" y3="-0.06703165" z3="7.73548063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18831187" y3="0.80363449" z3="7.59029934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06803231" y3="-0.94142325" z3="7.3315697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.29143071" y3="-0.26142555" z3="9.23585015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35159875" y3="-1.14285395" z3="9.40849379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27000576" y3="0.60854006" z3="9.62759691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.58866475" y3="-0.42651681" z3="10.02328838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.2418831" y3="0.45691848" z3="9.90677163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39164469" y3="-0.5602779" z3="11.10087354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.15503646" y3="-1.30805519" z3="9.67357082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69290453" y3="-3.0044563" z3="6.03399778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.8008883" y3="-2.83348359" z3="7.14728773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96774461" y3="-0.79758623" z3="6.13444611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07211007" y3="0.19507423" z3="5.68141281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80629334" y3="2.73763927" z3="9.04624996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39055133" y3="2.64859747" z3="9.97913345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.0109121" y3="3.73148833" z3="8.61332268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73613488" y3="2.70233283" z3="9.31853496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.15535719" y3="1.62175302" z3="8.06490736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.22141627" y3="1.69668145" z3="7.78026285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57805657" y3="1.76445873" z3="7.13552347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.88079333" y3="0.23705838" z3="8.6414835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.4574415" y3="0.11371894" z3="9.57968019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.82318331" y3="0.11966928" z3="8.93411307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.2976381" y3="-0.94253622" z3="7.79044306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04432974" y3="-2.11262021" z3="8.220137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24567896" y3="-0.77842325" z3="7.23066264">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4945,-.8769,1.4492;-5.9483,-.2029,2.1968;-6.1686,-.898,.576;-4.5395,-.4246,1.125;-5.275,-2.2825,2.0059;-4.9293,-2.9439,1.1915;-6.2405,-2.6993,2.3496;-4.2605,-2.3622,3.1488;-3.2765,-1.9985,2.7967;-4.1216,-3.4172,3.4408;-4.6692,-1.5695,4.3995;-5.673,-1.904,4.7232;-4.7189,-.4906,4.1798;-3.7119,-1.8132,5.5329;-1.6496,-1.0893,6.824;-1.1126,-1.8776,6.2638;-1.8343,-1.5269,7.8214;-.7578,.15,6.9256;-1.3276,.9854,7.3751;-.4923,.4802,5.9044;.5219,-.067,7.7355;1.1883,.8036,7.5903;1.068,-.9414,7.3316;.2914,-.2614,9.2359;-.3516,-1.1429,9.4085;-.27,.6085,9.6276;1.5887,-.4265,10.0233;2.2419,.4569,9.9068;1.3916,-.5603,11.1009;2.155,-1.3081,9.6736;-3.6929,-3.0045,6.034;-3.8009,-2.8335,7.1473;-2.9677,-.7976,6.1344;-3.0721,.1951,5.6814;-3.8063,2.7376,9.0462;-4.3906,2.6486,9.9791;-4.0109,3.7315,8.6133;-2.7361,2.7023,9.3185;-4.1554,1.6218,8.0649;-5.2214,1.6967,7.7803;-3.5781,1.7645,7.1355;-3.8808,.2371,8.6415;-4.4574,.1137,9.5797;-2.8232,.1197,8.9341;-4.2976,-.9425,7.7904;-4.0443,-2.1126,8.2201;-5.2457,-.7784,7.2307;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264134744913</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">0.000184419513 0.000050504116 0.028296929582 0.008453206824</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002440088870 0.001626725913</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852139 -0.000037766 0.000085866 0.000148479 0.000332765 0.000441167 0.000673149 0.000902681 0.001917014 0.002500140 0.002679789 0.003301536 0.003514536 0.003680962 0.005065263 0.005450138 0.006810827 0.007483307 0.008934086 0.009957722 0.010972542 0.011854228 0.014748852 0.016734690 0.018067619 0.020791820 0.021617605 0.024355577 0.026758585 0.029214133 0.030126140 0.035124020 0.039053058 0.039511064 0.041405731 0.044510607 0.045238295 0.047107870 0.049751097 0.050446316 0.051107392 0.052297991 0.053078568 0.055165276 0.055849114 0.057672249 0.060874835 0.063876010 0.066093267 0.066492205 0.069494517 0.072828776 0.075954032 0.077223637 0.077527311 0.078970237 0.082161588 0.082383128 0.087753338 0.092179487 0.093646777 0.095295972 0.105901821 0.109009212 0.112305214 0.115104769 0.116279856 0.116871721 0.117954515 0.123276866 0.132208818 0.137119768 0.140968730 0.144461146 0.149821560 0.153797125 0.154678526 0.157141319 0.159935199 0.167401250 0.184921465 0.185717856 0.188624193 0.192564385 0.200248719 0.200352259 0.206534080 0.220788726 0.226778121 0.239297467 0.255924564 0.282871504 0.298189167 0.316165818 0.353192901 0.367448495 0.389941433 0.424388516 0.493700676 0.544324588 0.553921996 0.596559247 0.609004967 0.621275267 0.662951921 0.722052352 0.753183185 0.768263422 0.771694901 0.776969041 0.779764405 0.780662746 0.791380530 0.797646903 0.808336743 0.825564080 0.826781985 0.829491743 0.840071298 0.851653483 0.856521949 0.870879547 0.878742556 0.894338919 0.902147097 0.910495239 0.914840520 0.922891745 0.926911946 0.932133520 0.936832711 0.968196088 1.069407480 1.098882920 1.286609620</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.50873252" y3="-0.87700689" z3="1.45048585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.95276198" y3="-0.19818642" z3="2.19973363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.1898937" y3="-0.89674189" z3="0.58260647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55391157" y3="-0.43088374" z3="1.11784116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29249376" y3="-2.28211336" z3="2.00951657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95759153" y3="-2.94833821" z3="1.19408228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25718511" y3="-2.6926175" z3="2.36188002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26884411" y3="-2.36424293" z3="3.14435047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28544367" y3="-2.00808107" z3="2.78312682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13461884" y3="-3.4190545" z3="3.43938419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66286023" y3="-1.56428341" z3="4.39512831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6675731" y3="-1.88956012" z3="4.72591744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70571162" y3="-0.48575791" z3="4.17254328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70202102" y3="-1.81176582" z3="5.52494573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.640393" y3="-1.09019925" z3="6.81907629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10238891" y3="-1.87722963" z3="6.25821698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82611143" y3="-1.52983416" z3="7.81543665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7493131" y3="0.14928489" z3="6.92460676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32210414" y3="0.98524861" z3="7.36932925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47748738" y3="0.47824373" z3="5.90460384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.5250905" y3="-0.0662373" z3="7.74329719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19309782" y3="0.80337647" z3="7.59957086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07314221" y3="-0.94237264" z3="7.3458843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28460729" y3="-0.25558341" z3="9.2427804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.35899939" y3="-1.13686921" z3="9.41414711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28010443" y3="0.61541516" z3="9.62759954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57648493" y3="-0.41694257" z3="10.04003559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.2290836" y3="0.46780714" z3="9.92698225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37168633" y3="-0.54939178" z3="11.11658159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14698908" y3="-1.29819023" z3="9.69587189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68257838" y3="-3.00420406" z3="6.02313916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7920624" y3="-2.83550884" z3="7.13727462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95767973" y3="-0.79754755" z3="6.1285877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06202605" y3="0.19613541" z3="5.67784581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.80087021" y3="2.73165567" z3="9.04518171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.38480497" y3="2.64085081" z3="9.9781871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.0060891" y3="3.72605913" z3="8.61393457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.73050534" y3="2.69641676" z3="9.31695242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14980906" y3="1.61713132" z3="8.06216213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21605918" y3="1.69193266" z3="7.77799301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57282857" y3="1.76153418" z3="7.13276756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87440955" y3="0.23171687" z3="8.63645004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.45153111" y3="0.106209" z3="9.57405668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.8168688" y3="0.11472965" z3="8.92941356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28964823" y3="-0.94647161" z3="7.7828485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03617554" y3="-2.11729374" z3="8.21058796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.237175" y3="-0.78190045" z3="7.22240657">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5087,-.877,1.4505;-5.9528,-.1982,2.1997;-6.1899,-.8967,.5826;-4.5539,-.4309,1.1178;-5.2925,-2.2821,2.0095;-4.9576,-2.9483,1.1941;-6.2572,-2.6926,2.3619;-4.2688,-2.3642,3.1444;-3.2854,-2.0081,2.7831;-4.1346,-3.4191,3.4394;-4.6629,-1.5643,4.3951;-5.6676,-1.8896,4.7259;-4.7057,-.4858,4.1725;-3.702,-1.8118,5.5249;-1.6404,-1.0902,6.8191;-1.1024,-1.8772,6.2582;-1.8261,-1.5298,7.8154;-.7493,.1493,6.9246;-1.3221,.9852,7.3693;-.4775,.4782,5.9046;.5251,-.0662,7.7433;1.1931,.8034,7.5996;1.0731,-.9424,7.3459;.2846,-.2556,9.2428;-.359,-1.1369,9.4141;-.2801,.6154,9.6276;1.5765,-.4169,10.04;2.2291,.4678,9.927;1.3717,-.5494,11.1166;2.147,-1.2982,9.6959;-3.6826,-3.0042,6.0231;-3.7921,-2.8355,7.1373;-2.9577,-.7975,6.1286;-3.062,.1961,5.6778;-3.8009,2.7317,9.0452;-4.3848,2.6409,9.9782;-4.0061,3.7261,8.6139;-2.7305,2.6964,9.317;-4.1498,1.6171,8.0622;-5.2161,1.6919,7.778;-3.5728,1.7615,7.1328;-3.8744,.2317,8.6365;-4.4515,.1062,9.5741;-2.8169,.1147,8.9294;-4.2896,-.9465,7.7828;-4.0362,-2.1173,8.2106;-5.2372,-.7819,7.2224;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264135833644</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">0.000354447310 0.000098379426 0.019469696174 0.005434533150</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123851892 0.000036076 0.000084148 0.000186168 0.000285534 0.000435261 0.000666035 0.000900757 0.001911832 0.002500196 0.002680282 0.003300569 0.003509097 0.003679624 0.005063051 0.005450325 0.006810662 0.007486099 0.008934081 0.009957229 0.010972132 0.011855157 0.014742597 0.016734733 0.018067748 0.020788021 0.021618508 0.024351623 0.026758747 0.029214319 0.030126750 0.035124437 0.039053084 0.039511141 0.041405748 0.044510641 0.045238541 0.047109080 0.049750887 0.050446935 0.051113090 0.052298271 0.053079275 0.055165595 0.055848109 0.057674409 0.060874233 0.063874465 0.066093426 0.066491590 0.069498145 0.072828404 0.075956148 0.077228960 0.077527546 0.078969179 0.082162804 0.082390760 0.087762442 0.092180106 0.093649172 0.095320610 0.105902282 0.109008897 0.112306139 0.115105742 0.116280570 0.116872402 0.117955426 0.123276837 0.132209566 0.137120471 0.140968644 0.144461515 0.149831070 0.153804836 0.154682426 0.157147925 0.159936897 0.167401262 0.184928336 0.185718608 0.188624511 0.192563576 0.200251186 0.200357896 0.206534787 0.220788414 0.226777056 0.239292227 0.255922270 0.282872171 0.298192067 0.316177295 0.353193010 0.367458516 0.389942148 0.424391389 0.493708947 0.544331363 0.553922079 0.596561827 0.609005922 0.621275112 0.662951939 0.722052797 0.753184016 0.768270113 0.771694953 0.776974793 0.779767015 0.780663363 0.791381505 0.797655139 0.808347660 0.825567570 0.826784500 0.829522891 0.840076004 0.851654644 0.856532001 0.870880525 0.878747737 0.894366055 0.902148219 0.910501976 0.914844878 0.922895564 0.926916448 0.932176406 0.936858714 0.968201737 1.069407805 1.098884797 1.286610194</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.50549462" y3="-0.87472356" z3="1.44894858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94820256" y3="-0.1949348" z3="2.19760815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18581689" y3="-0.89202705" z3="0.58049286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54873623" y3="-0.43192554" z3="1.11711586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29458699" y3="-2.28078466" z3="2.00791203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96072372" y3="-2.94758025" z3="1.19317507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26146334" y3="-2.68761164" z3="2.35972762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27267909" y3="-2.36652193" z3="3.14374525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28810408" y3="-2.01246472" z3="2.78378453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14082952" y3="-3.4218018" z3="3.43768719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66581574" y3="-1.56686465" z3="4.39474882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66993885" y3="-1.89238765" z3="4.72628379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70873868" y3="-0.48829249" z3="4.17200936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70354254" y3="-1.81399154" z3="5.52345751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.63981948" y3="-1.09182864" z3="6.81413205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10175417" y3="-1.87744419" z3="6.25124235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82354793" y3="-1.5331801" z3="7.81019701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74982833" y3="0.14864597" z3="6.91994179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32423326" y3="0.98513323" z3="7.36149323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47551589" y3="0.47588563" z3="5.90006081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52219561" y3="-0.06441712" z3="7.74273276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.1923014" y3="0.80345946" z3="7.59628137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06963275" y3="-0.9437705" z3="7.35136907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27708965" y3="-0.24483964" z3="9.24273261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37173903" y3="-1.12208744" z3="9.41690466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28401487" y3="0.63118347" z3="9.62165939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56610271" y3="-0.40869878" z3="10.04373633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22511317" y3="0.46997954" z3="9.92389375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35850896" y3="-0.52992208" z3="11.12074602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13090712" y3="-1.29701027" z3="9.7086421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68289868" y3="-3.00649578" z3="6.0213627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79058225" y3="-2.83814918" z3="7.13562452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95854995" y3="-0.79961693" z3="6.12613957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06412466" y3="0.19419066" z3="5.67594328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78906244" y3="2.72643056" z3="9.04999004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36885747" y3="2.63506056" z3="9.98551695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99433907" y3="3.72196963" z3="8.62143298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71752402" y3="2.68880973" z3="9.31683302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14460406" y3="1.61409379" z3="8.06667497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21196917" y3="1.69125762" z3="7.78736522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57144639" y3="1.75885975" z3="7.13492917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86916663" y3="0.2274023" z3="8.63785441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44414645" y3="0.10079907" z3="9.57661885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81110124" y3="0.10923141" z3="8.928363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28706977" y3="-0.94937767" z3="7.78357331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03324151" y3="-2.12068139" z3="8.20961493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23552579" y3="-0.78362308" z3="7.22505297">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5055,-.8747,1.4489;-5.9482,-.1949,2.1976;-6.1858,-.892,.5805;-4.5487,-.4319,1.1171;-5.2946,-2.2808,2.0079;-4.9607,-2.9476,1.1932;-6.2615,-2.6876,2.3597;-4.2727,-2.3665,3.1437;-3.2881,-2.0125,2.7838;-4.1408,-3.4218,3.4377;-4.6658,-1.5669,4.3947;-5.6699,-1.8924,4.7263;-4.7087,-.4883,4.172;-3.7035,-1.814,5.5235;-1.6398,-1.0918,6.8141;-1.1018,-1.8774,6.2512;-1.8235,-1.5332,7.8102;-.7498,.1486,6.9199;-1.3242,.9851,7.3615;-.4755,.4759,5.9001;.5222,-.0644,7.7427;1.1923,.8035,7.5963;1.0696,-.9438,7.3514;.2771,-.2448,9.2427;-.3717,-1.1221,9.4169;-.284,.6312,9.6217;1.5661,-.4087,10.0437;2.2251,.47,9.9239;1.3585,-.5299,11.1207;2.1309,-1.297,9.7086;-3.6829,-3.0065,6.0214;-3.7906,-2.8381,7.1356;-2.9585,-.7996,6.1261;-3.0641,.1942,5.6759;-3.7891,2.7264,9.05;-4.3689,2.6351,9.9855;-3.9943,3.722,8.6214;-2.7175,2.6888,9.3168;-4.1446,1.6141,8.0667;-5.212,1.6913,7.7874;-3.5714,1.7589,7.1349;-3.8692,.2274,8.6379;-4.4441,.1008,9.5766;-2.8111,.1092,8.9284;-4.2871,-.9494,7.7836;-4.0332,-2.1207,8.2096;-5.2355,-.7836,7.2251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264136445194</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">0.000432885951 0.000082667471 0.027585543466 0.007826821305</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852128 -0.000160375 0.000063031 0.000135313 0.000230003 0.000427263 0.000719745 0.000898433 0.001862021 0.002427812 0.002661045 0.003277058 0.003497172 0.003663991 0.005054058 0.005451499 0.006804618 0.007476976 0.008926969 0.009945717 0.010973763 0.011848077 0.014716461 0.016717099 0.018068608 0.020791835 0.021617811 0.024362552 0.026758830 0.029214453 0.030127308 0.035125641 0.039053182 0.039510323 0.041405795 0.044510985 0.045234432 0.047109038 0.049750715 0.050445368 0.051110975 0.052296084 0.053078026 0.055164915 0.055842209 0.057680891 0.060872578 0.063876409 0.066094801 0.066491009 0.069505102 0.072834924 0.075957243 0.077249498 0.077527424 0.078967965 0.082189580 0.082450747 0.087775389 0.092182043 0.093670342 0.095459988 0.105903688 0.109010447 0.112307361 0.115111075 0.116280674 0.116871837 0.117955803 0.123274354 0.132208241 0.137120314 0.140968406 0.144461225 0.149835254 0.153861990 0.154702376 0.157162582 0.159937747 0.167411971 0.184946933 0.185737503 0.188626686 0.192587203 0.200259920 0.200352451 0.206535287 0.220786059 0.226765793 0.239279082 0.255927131 0.282872190 0.298184522 0.316184821 0.353191156 0.367449628 0.389940024 0.424393531 0.493712228 0.544337629 0.553922682 0.596561831 0.609005817 0.621275463 0.662952493 0.722052621 0.753184224 0.768272376 0.771694059 0.776972528 0.779766487 0.780663611 0.791380685 0.797651474 0.808356013 0.825565037 0.826786597 0.829627852 0.840076257 0.851653294 0.856538092 0.870883663 0.878745751 0.894455643 0.902147576 0.910500379 0.914838865 0.922891502 0.926912709 0.932484771 0.936997081 0.968239951 1.069414476 1.098885949 1.286610446</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.50136376" y3="-0.86828385" z3="1.44911275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94885479" y3="-0.19239378" z3="2.19929947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.17851242" y3="-0.88502178" z3="0.5780363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54580118" y3="-0.41993495" z3="1.12270254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28643099" y3="-2.27525666" z3="2.00334682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94728106" y3="-2.93781071" z3="1.18609237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25178674" y3="-2.68882331" z3="2.3484642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26813474" y3="-2.36164394" z3="3.1427968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28390429" y3="-2.0004556" z3="2.78885607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13268883" y3="-3.41796049" z3="3.43211545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67058539" y3="-1.57065923" z3="4.39654732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.6748298" y3="-1.9024245" z3="4.72247294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71779768" y3="-0.49132862" z3="4.1796188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71131604" y3="-1.81960948" z3="5.52718906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64573736" y3="-1.0994665" z3="6.81697747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.11010418" y3="-1.88859389" z3="6.25706572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82880444" y3="-1.53604629" z3="7.81508961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75408199" y3="0.14005684" z3="6.91575719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32798696" y3="0.97924311" z3="7.3528488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48001166" y3="0.46152331" z3="5.8940028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.51831228" y3="-0.06863618" z3="7.73936834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.18694736" y3="0.79946691" z3="7.58918067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06718848" y3="-0.94860864" z3="7.35161462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27374564" y3="-0.24337132" z3="9.24001241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.3668815" y3="-1.1255073" z3="9.4183723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29583723" y3="0.62929345" z3="9.613806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56375334" y3="-0.390364" z3="10.0431821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.21179991" y3="0.49676121" z3="9.92377121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35616488" y3="-0.51340586" z3="11.12009351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.14024263" y3="-1.27160115" z3="9.70926127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69407333" y3="-3.01181281" z3="6.02591571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.80093612" y3="-2.8425377" z3="7.13990964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96441594" y3="-0.80638541" z3="6.12929984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06820419" y3="0.18699128" z3="5.67772839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.77097834" y3="2.72308119" z3="9.04788371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.34127193" y3="2.63621866" z3="9.98979917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.97511686" y3="3.71926392" z3="8.62030689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.69672599" y3="2.67953271" z3="9.30326463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14313965" y3="1.61153979" z3="8.06978604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21272734" y3="1.69485953" z3="7.80063511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57804952" y3="1.75119141" z3="7.13228439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87047582" y3="0.22426017" z3="8.64073952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44384882" y3="0.0994993" z3="9.58072928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81217823" y3="0.10362365" z3="8.92920346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29249593" y3="-0.95175744" z3="7.78748642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.04143582" y3="-2.12361223" z3="8.21382927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2408317" y3="-0.78375555" z3="7.22949542">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5014,-.8683,1.4491;-5.9489,-.1924,2.1993;-6.1785,-.885,.578;-4.5458,-.4199,1.1227;-5.2864,-2.2753,2.0033;-4.9473,-2.9378,1.1861;-6.2518,-2.6888,2.3485;-4.2681,-2.3616,3.1428;-3.2839,-2.0005,2.7889;-4.1327,-3.418,3.4321;-4.6706,-1.5707,4.3965;-5.6748,-1.9024,4.7225;-4.7178,-.4913,4.1796;-3.7113,-1.8196,5.5272;-1.6457,-1.0995,6.817;-1.1101,-1.8886,6.2571;-1.8288,-1.536,7.8151;-.7541,.1401,6.9158;-1.328,.9792,7.3528;-.48,.4615,5.894;.5183,-.0686,7.7394;1.1869,.7995,7.5892;1.0672,-.9486,7.3516;.2737,-.2434,9.24;-.3669,-1.1255,9.4184;-.2958,.6293,9.6138;1.5638,-.3904,10.0432;2.2118,.4968,9.9238;1.3562,-.5134,11.1201;2.1402,-1.2716,9.7093;-3.6941,-3.0118,6.0259;-3.8009,-2.8425,7.1399;-2.9644,-.8064,6.1293;-3.0682,.187,5.6777;-3.771,2.7231,9.0479;-4.3413,2.6362,9.9898;-3.9751,3.7193,8.6203;-2.6967,2.6795,9.3033;-4.1431,1.6115,8.0698;-5.2127,1.6949,7.8006;-3.578,1.7512,7.1323;-3.8705,.2243,8.6407;-4.4438,.0995,9.5807;-2.8122,.1036,8.9292;-4.2925,-.9518,7.7875;-4.0414,-2.1236,8.2138;-5.2408,-.7838,7.2295;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264132440627</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">0.001129966210 0.000212300667 0.033013019608 0.008461374136</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852706 -0.000002260 0.000094153 0.000134247 0.000191222 0.000440189 0.000711377 0.000885965 0.001839309 0.002409622 0.002656598 0.003265768 0.003500363 0.003666447 0.005053145 0.005452966 0.006801614 0.007471770 0.008924429 0.009942120 0.010974047 0.011845599 0.014696948 0.016700668 0.018070038 0.020789827 0.021614580 0.024361248 0.026758119 0.029214456 0.030127764 0.035126738 0.039053324 0.039511055 0.041407573 0.044512326 0.045237481 0.047110390 0.049754719 0.050446232 0.051113941 0.052296120 0.053077443 0.055167142 0.055846281 0.057683038 0.060871816 0.063882064 0.066095948 0.066492259 0.069504223 0.072836045 0.075958165 0.077256594 0.077527307 0.078967437 0.082195039 0.082469391 0.087786078 0.092184866 0.093673344 0.095526305 0.105905734 0.109012658 0.112307127 0.115114177 0.116281446 0.116872948 0.117956166 0.123275867 0.132209800 0.137126638 0.140968859 0.144461710 0.149838240 0.153922264 0.154723764 0.157190581 0.159939503 0.167417159 0.184951203 0.185740827 0.188627817 0.192605937 0.200261118 0.200356422 0.206538130 0.220793600 0.226779858 0.239309955 0.255942703 0.282874832 0.298188562 0.316191627 0.353190256 0.367447609 0.389942478 0.424393894 0.493713212 0.544336901 0.553922412 0.596565278 0.609006188 0.621276362 0.662953631 0.722055511 0.753184413 0.768273923 0.771694242 0.777035936 0.779768531 0.780663915 0.791379456 0.797652098 0.808356495 0.825565908 0.826787516 0.829675248 0.840097616 0.851653223 0.856540735 0.870881259 0.878745689 0.894556376 0.902150874 0.910504070 0.914838854 0.922892310 0.926950524 0.932665980 0.937130395 0.968245431 1.069416944 1.098889786 1.286610753</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.49390889" y3="-0.87061916" z3="1.44999188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94373826" y3="-0.19461503" z3="2.19839375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.16843059" y3="-0.88725521" z3="0.57700713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.53679386" y3="-0.42308815" z3="1.12628556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28157809" y3="-2.27767321" z3="2.00536387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94030108" y3="-2.94064655" z3="1.18987129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24861286" y3="-2.68982654" z3="2.34880916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26635009" y3="-2.36388198" z3="3.14720572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28119416" y3="-2.00363773" z3="2.7950593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13156048" y3="-3.41991315" z3="3.43723546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67092168" y3="-1.57169613" z3="4.39945589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67445554" y3="-1.90495593" z3="4.72529393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71977191" y3="-0.49266897" z3="4.18076942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.71125108" y3="-1.81704804" z3="5.53053118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64632635" y3="-1.09375746" z3="6.81827287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82884552" y3="-1.5313706" z3="7.81610432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75461688" y3="0.14571783" z3="6.91797454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32635003" y3="0.98350641" z3="7.36049888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48440027" y3="0.47079035" z3="5.89634831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52082355" y3="-0.06769849" z3="7.73550372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19152236" y3="0.79859813" z3="7.58438243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06515098" y3="-0.94850395" z3="7.34334511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28210967" y3="-0.24530392" z3="9.23663574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.36841227" y3="-1.1200975" z3="9.41486441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27476544" y3="0.63275083" z3="9.61679225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.5741572" y3="-0.41214862" z3="10.03210565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.23406766" y3="0.46548423" z3="9.9108497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3707603" y3="-0.53451443" z3="11.10969854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13612279" y3="-1.30080525" z3="9.69346257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.69157017" y3="-3.00868936" z3="6.03057001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79731736" y3="-2.83857905" z3="7.14430671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96575908" y3="-0.80198771" z3="6.13137788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07106163" y3="0.19100363" z3="5.67929651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79473456" y3="2.73017687" z3="9.04893331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37428495" y3="2.64022404" z3="9.98469722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.00079538" y3="3.72479718" z3="8.61852232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72318741" y3="2.69366091" z3="9.31567724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14966988" y3="1.6158361" z3="8.06785346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21709573" y3="1.69191201" z3="7.78864192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57686073" y3="1.75916906" z3="7.13575357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.8732378" y3="0.23035135" z3="8.64152227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44697748" y3="0.10557607" z3="9.58129705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81475767" y3="0.11298072" z3="8.93084978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.29227299" y3="-0.94818287" z3="7.79011671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03833533" y3="-2.11873914" z3="8.21809815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.24140992" y3="-0.78327722" z3="7.23240296">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4939,-.8706,1.45;-5.9437,-.1946,2.1984;-6.1684,-.8873,.577;-4.5368,-.4231,1.1263;-5.2816,-2.2777,2.0054;-4.9403,-2.9406,1.1899;-6.2486,-2.6898,2.3488;-4.2664,-2.3639,3.1472;-3.2812,-2.0036,2.7951;-4.1316,-3.4199,3.4372;-4.6709,-1.5717,4.3995;-5.6745,-1.905,4.7253;-4.7198,-.4927,4.1808;-3.7113,-1.817,5.5305;-1.6463,-1.0938,6.8183;-1.1103,-1.882,6.2573;-1.8288,-1.5314,7.8161;-.7546,.1457,6.918;-1.3264,.9835,7.3605;-.4844,.4708,5.8963;.5208,-.0677,7.7355;1.1915,.7986,7.5844;1.0652,-.9485,7.3433;.2821,-.2453,9.2366;-.3684,-1.1201,9.4149;-.2748,.6328,9.6168;1.5742,-.4121,10.0321;2.2341,.4655,9.9108;1.3708,-.5345,11.1097;2.1361,-1.3008,9.6935;-3.6916,-3.0087,6.0306;-3.7973,-2.8386,7.1443;-2.9658,-.802,6.1314;-3.0711,.191,5.6793;-3.7947,2.7302,9.0489;-4.3743,2.6402,9.9847;-4.0008,3.7248,8.6185;-2.7232,2.6937,9.3157;-4.1497,1.6158,8.0679;-5.2171,1.6919,7.7886;-3.5769,1.7592,7.1358;-3.8732,.2304,8.6415;-4.447,.1056,9.5813;-2.8148,.113,8.9308;-4.2923,-.9482,7.7901;-4.0383,-2.1187,8.2181;-5.2414,-.7833,7.2324;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264136037615</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">0.000547166486 0.000087214659 0.012551379731 0.004029746067</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852532 0.000006739 0.000089930 0.000169370 0.000287255 0.000429853 0.000675630 0.000878636 0.001831082 0.002396806 0.002655301 0.003256925 0.003497689 0.003668437 0.005055280 0.005458950 0.006796646 0.007461272 0.008923299 0.009948984 0.010975417 0.011847298 0.014684984 0.016685490 0.018069207 0.020786435 0.021611228 0.024358678 0.026756962 0.029214403 0.030128321 0.035126873 0.039053273 0.039510887 0.041407399 0.044513971 0.045243569 0.047111092 0.049756683 0.050446300 0.051112104 0.052294943 0.053077424 0.055167264 0.055850322 0.057676206 0.060870548 0.063883721 0.066096409 0.066492946 0.069501725 0.072842067 0.075958647 0.077269821 0.077527301 0.078966435 0.082206760 0.082520622 0.087829689 0.092187519 0.093679155 0.095637645 0.105911675 0.109013672 0.112307675 0.115121089 0.116281449 0.116873348 0.117956202 0.123279538 0.132214581 0.137143121 0.140969283 0.144462676 0.149839028 0.154016231 0.154760849 0.157222993 0.159940114 0.167423085 0.184959105 0.185743004 0.188627810 0.192637381 0.200266856 0.200357042 0.206537447 0.220803912 0.226834569 0.239327782 0.255976177 0.282877226 0.298191992 0.316190514 0.353194554 0.367449679 0.389943551 0.424393778 0.493713739 0.544342186 0.553922750 0.596566796 0.609006300 0.621278654 0.662955872 0.722060090 0.753185249 0.768276160 0.771699721 0.777154008 0.779772409 0.780664740 0.791381279 0.797654961 0.808360080 0.825569363 0.826795767 0.829765198 0.840143183 0.851655091 0.856551017 0.870884237 0.878749044 0.894699105 0.902161713 0.910522713 0.914840918 0.922896472 0.926982671 0.933026968 0.937446972 0.968254560 1.069424174 1.098890242 1.286612592</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.5024094" y3="-0.87086977" z3="1.45147423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94808863" y3="-0.19370584" z3="2.20095445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18074001" y3="-0.88753426" z3="0.58141877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.54602134" y3="-0.42510379" z3="1.12290237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28968121" y3="-2.27778053" z3="2.00740465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95285246" y3="-2.94185616" z3="1.1914318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25612038" y3="-2.68780008" z3="2.35597245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.26978692" y3="-2.36418242" z3="3.14510935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28532029" y3="-2.00689672" z3="2.78814274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13627178" y3="-3.41996451" z3="3.43661497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66743035" y3="-1.56879837" z3="4.39738722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71295188" y3="-0.48984149" z3="4.17733248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70614582" y3="-1.81610534" z3="5.52679246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64183387" y3="-1.09412494" z3="6.81678466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10484665" y3="-1.88147222" z3="6.25541875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82558489" y3="-1.53315823" z3="7.81379898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75069394" y3="0.14562657" z3="6.91953218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32386998" y3="0.98301373" z3="7.3609763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47784793" y3="0.47138525" z3="5.89879726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52268536" y3="-0.06734499" z3="7.74038302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19276842" y3="0.79995547" z3="7.59193419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06914252" y3="-0.94714693" z3="7.34889261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.28027036" y3="-0.24650648" z3="9.24078823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.36752437" y3="-1.12380689" z3="9.41686016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28081848" y3="0.62934134" z3="9.61979251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.57069756" y3="-0.40865076" z3="10.03989453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22790832" y3="0.47126083" z3="9.92005783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36476075" y3="-0.53118005" z3="11.11703473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13664358" y3="-1.29550245" z3="9.70325082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68655553" y3="-3.0082725" z3="6.02554885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.79347379" y3="-2.83909195" z3="7.13967375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96045869" y3="-0.80179774" z3="6.12869047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06539836" y3="0.19164374" z3="5.67754439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79363736" y3="2.72849517" z3="9.04615263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37390168" y3="2.6383749" z3="9.98146644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99955101" y3="3.72306605" z3="8.61561856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72227975" y3="2.69218506" z3="9.31366735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14758843" y3="1.61421601" z3="8.06472671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21480809" y3="1.69009974" z3="7.78469001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57408934" y3="1.75782017" z3="7.13308648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87135573" y3="0.22867534" z3="8.63831761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44617281" y3="0.10340384" z3="9.5773642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81317573" y3="0.11144452" z3="8.92875601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28901997" y3="-0.94949607" z3="7.78585425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03517209" y3="-2.12029109" z3="8.21337135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23758461" y3="-0.78458863" z3="7.22726539">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5024,-.8709,1.4515;-5.9481,-.1937,2.201;-6.1807,-.8875,.5814;-4.546,-.4251,1.1229;-5.2897,-2.2778,2.0074;-4.9529,-2.9419,1.1914;-6.2561,-2.6878,2.356;-4.2698,-2.3642,3.1451;-3.2853,-2.0069,2.7881;-4.1363,-3.42,3.4366;-4.6674,-1.5688,4.3974;-5.6713,-1.8978,4.7264;-4.713,-.4898,4.1773;-3.7061,-1.8161,5.5268;-1.6418,-1.0941,6.8168;-1.1048,-1.8815,6.2554;-1.8256,-1.5332,7.8138;-.7507,.1456,6.9195;-1.3239,.983,7.361;-.4778,.4714,5.8988;.5227,-.0673,7.7404;1.1928,.8,7.5919;1.0691,-.9471,7.3489;.2803,-.2465,9.2408;-.3675,-1.1238,9.4169;-.2808,.6293,9.6198;1.5707,-.4087,10.0399;2.2279,.4713,9.9201;1.3648,-.5312,11.117;2.1366,-1.2955,9.7033;-3.6866,-3.0083,6.0255;-3.7935,-2.8391,7.1397;-2.9605,-.8018,6.1287;-3.0654,.1916,5.6775;-3.7936,2.7285,9.0462;-4.3739,2.6384,9.9815;-3.9996,3.7231,8.6156;-2.7223,2.6922,9.3137;-4.1476,1.6142,8.0647;-5.2148,1.6901,7.7847;-3.5741,1.7578,7.1331;-3.8714,.2287,8.6383;-4.4462,.1034,9.5774;-2.8132,.1114,8.9288;-4.289,-.9495,7.7859;-4.0352,-2.1203,8.2134;-5.2376,-.7846,7.2273;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264136920176</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">0.000053557128 0.000011783766 0.015457434186 0.005683746723</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.008402242910 0.005601495273</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852613 -0.000021512 0.000085214 0.000179507 0.000258178 0.000421778 0.000641316 0.000877258 0.001807018 0.002384747 0.002654645 0.003252097 0.003503524 0.003670719 0.005054501 0.005459603 0.006799307 0.007457509 0.008921475 0.009947438 0.010976285 0.011844414 0.014674173 0.016680066 0.018068439 0.020786721 0.021610189 0.024362739 0.026756647 0.029214494 0.030128634 0.035127497 0.039053437 0.039511215 0.041407721 0.044514882 0.045245526 0.047111539 0.049758559 0.050446245 0.051114574 0.052293415 0.053077352 0.055165411 0.055851921 0.057677165 0.060869340 0.063884264 0.066096472 0.066493939 0.069503170 0.072844402 0.075958742 0.077288164 0.077527298 0.078965700 0.082213429 0.082555318 0.087847499 0.092191680 0.093686765 0.095732424 0.105913365 0.109012476 0.112307567 0.115124013 0.116281519 0.116873054 0.117956188 0.123281006 0.132215776 0.137148517 0.140969663 0.144463086 0.149841698 0.154061652 0.154789646 0.157248687 0.159941964 0.167426833 0.184962950 0.185753176 0.188629066 0.192655098 0.200270029 0.200358997 0.206539396 0.220807074 0.226854240 0.239320303 0.255990789 0.282877393 0.298191707 0.316188213 0.353195069 0.367451491 0.389943671 0.424394985 0.493717615 0.544347587 0.553923776 0.596567794 0.609006177 0.621280063 0.662956801 0.722059918 0.753185550 0.768277639 0.771700566 0.777182239 0.779774539 0.780665285 0.791382794 0.797656189 0.808364086 0.825570612 0.826799125 0.829855059 0.840152112 0.851655275 0.856554168 0.870889276 0.878749852 0.894791372 0.902162324 0.910527272 0.914841977 0.922897279 0.926990988 0.933249600 0.937690107 0.968294998 1.069429648 1.098892476 1.286613666</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.50887613" y3="-0.87930495" z3="1.44671611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94847547" y3="-0.19610575" z3="2.19456703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.19135218" y3="-0.89829457" z3="0.57997647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.55249679" y3="-0.43884756" z3="1.11140867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29891656" y3="-2.2837737" z3="2.00976873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9683099" y3="-2.9540143" z3="1.19587436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2650825" y3="-2.68852861" z3="2.36440285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27434183" y3="-2.36781875" z3="3.14336867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28991025" y3="-2.01692237" z3="2.77998341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14423077" y3="-3.42246185" z3="3.44066575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66293938" y3="-1.56339065" z3="4.39270076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66791145" y3="-1.88464219" z3="4.72662798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70306993" y3="-0.4853543" z3="4.16748088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70019846" y3="-1.81085153" z3="5.52094012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.63752876" y3="-1.08851804" z3="6.81293282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09842165" y3="-1.87268927" z3="6.24916859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82148913" y3="-1.53172559" z3="7.80803042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.74857887" y3="0.15230381" z3="6.92162103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32391695" y3="0.98754477" z3="7.36423165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47353343" y3="0.48167906" z3="5.90263853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52287735" y3="-0.06180793" z3="7.74520453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19255883" y3="0.80660224" z3="7.6013618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.07121478" y3="-0.93980954" z3="7.35236878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27642108" y3="-0.24607138" z3="9.24434619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.37323194" y3="-1.12304058" z3="9.41556196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28435246" y3="0.62924633" z3="9.62504872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56455722" y3="-0.41318145" z3="10.0461755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22368001" y3="0.46606837" z3="9.93107234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35576454" y3="-0.5392179" z3="11.12233238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.12975077" y3="-1.29984125" z3="9.70768424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.67881992" y3="-3.00377077" z3="6.01783234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.78735021" y3="-2.83650149" z3="7.13231891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.95612988" y3="-0.7964634" z3="6.1246964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.0621668" y3="0.19763696" z3="5.67526633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.78930337" y3="2.72619923" z3="9.05095783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.36797784" y3="2.63365687" z3="9.98707705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99591592" y3="3.72190559" z3="8.62340163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.71742603" y3="2.68915837" z3="9.31654426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14498295" y3="1.61440818" z3="8.06720773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21259101" y3="1.69127199" z3="7.78875202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57263024" y3="1.76002337" z3="7.1351253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.86844805" y3="0.22746452" z3="8.63720508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44345791" y3="0.09954926" z3="9.57577341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81033406" y3="0.10978186" z3="8.92768128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28523968" y3="-0.94872862" z3="7.78166594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03079972" y3="-2.12034711" z3="8.20665623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.2335702" y3="-0.78313807" z3="7.22292883">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5089,-.8793,1.4467;-5.9485,-.1961,2.1946;-6.1914,-.8983,.58;-4.5525,-.4388,1.1114;-5.2989,-2.2838,2.0098;-4.9683,-2.954,1.1959;-6.2651,-2.6885,2.3644;-4.2743,-2.3678,3.1434;-3.2899,-2.0169,2.78;-4.1442,-3.4225,3.4407;-4.6629,-1.5634,4.3927;-5.6679,-1.8846,4.7266;-4.7031,-.4854,4.1675;-3.7002,-1.8109,5.5209;-1.6375,-1.0885,6.8129;-1.0984,-1.8727,6.2492;-1.8215,-1.5317,7.808;-.7486,.1523,6.9216;-1.3239,.9875,7.3642;-.4735,.4817,5.9026;.5229,-.0618,7.7452;1.1926,.8066,7.6014;1.0712,-.9398,7.3524;.2764,-.2461,9.2443;-.3732,-1.123,9.4156;-.2844,.6292,9.625;1.5646,-.4132,10.0462;2.2237,.4661,9.9311;1.3558,-.5392,11.1223;2.1298,-1.2998,9.7077;-3.6788,-3.0038,6.0178;-3.7874,-2.8365,7.1323;-2.9561,-.7965,6.1247;-3.0622,.1976,5.6753;-3.7893,2.7262,9.051;-4.368,2.6337,9.9871;-3.9959,3.7219,8.6234;-2.7174,2.6892,9.3165;-4.145,1.6144,8.0672;-5.2126,1.6913,7.7888;-3.5726,1.76,7.1351;-3.8684,.2275,8.6372;-4.4435,.0995,9.5758;-2.8103,.1098,8.9277;-4.2852,-.9487,7.7817;-4.0308,-2.1203,8.2067;-5.2336,-.7831,7.2229;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264136129162</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">0.000531171596 0.000080096375 0.014125663241 0.005181482083</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.123852943 0.000022628 0.000104278 0.000187536 0.000304711 0.000415486 0.000631036 0.000877259 0.001758687 0.002375568 0.002648792 0.003250045 0.003499202 0.003663749 0.005052325 0.005456096 0.006798433 0.007454517 0.008919041 0.009936761 0.010978371 0.011839798 0.014662975 0.016678362 0.018067441 0.020791415 0.021609477 0.024373035 0.026756383 0.029214629 0.030128551 0.035127763 0.039053433 0.039510699 0.041408535 0.044515463 0.045245195 0.047111182 0.049757348 0.050444262 0.051117146 0.052293594 0.053077906 0.055163979 0.055850397 0.057682836 0.060868655 0.063887550 0.066095564 0.066493804 0.069505415 0.072846373 0.075958831 0.077294351 0.077527133 0.078966378 0.082215800 0.082573930 0.087852420 0.092195525 0.093693345 0.095806232 0.105915205 0.109011904 0.112307629 0.115126388 0.116281024 0.116872449 0.117956242 0.123281013 0.132216353 0.137149707 0.140970477 0.144463471 0.149842431 0.154088984 0.154812815 0.157266825 0.159939565 0.167436008 0.184968910 0.185760636 0.188630097 0.192667452 0.200274294 0.200358260 0.206540702 0.220804900 0.226859762 0.239302157 0.255988246 0.282880599 0.298192803 0.316185607 0.353196855 0.367450339 0.389943954 0.424395297 0.493718681 0.544351241 0.553924712 0.596567949 0.609006061 0.621281832 0.662957747 0.722061355 0.753186087 0.768280005 0.771701344 0.777190696 0.779774670 0.780665416 0.791384563 0.797655226 0.808370490 0.825571496 0.826801818 0.829936596 0.840155947 0.851655198 0.856556012 0.870900282 0.878753567 0.894854998 0.902164641 0.910529554 0.914843378 0.922896068 0.927003001 0.933394808 0.937866510 0.968338041 1.069432140 1.098902741 1.286614995</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="-5.50291193" y3="-0.87151781" z3="1.45104637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-5.94798026" y3="-0.19381569" z3="2.20040827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.18164339" y3="-0.88822836" z3="0.58132118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.5464797" y3="-0.42632026" z3="1.12190113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29052524" y3="-2.27829079" z3="2.00749174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.95418423" y3="-2.94288304" z3="1.1916933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2569995" y3="-2.68783073" z3="2.35644528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2703343" y3="-2.36465717" z3="3.14489082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.28581965" y3="-2.00799755" z3="2.78744694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.13720536" y3="-3.42035735" z3="3.43687629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66716413" y3="-1.56847486" z3="4.39693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67109863" y3="-1.89679121" z3="4.72640852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71214801" y3="-0.48961219" z3="4.17635471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.70575738" y3="-1.81577228" z3="5.5262609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.64155518" y3="-1.09377238" z3="6.81642474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.10434405" y3="-1.88083726" z3="6.25485227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.82538346" y3="-1.53317957" z3="7.8132774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75065291" y3="0.14614928" z3="6.91972356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32409933" y3="0.9833106" z3="7.36122821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47759127" y3="0.47224324" z3="5.89914484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.52254137" y3="-0.06668608" z3="7.74086009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.19220653" y3="0.80113354" z3="7.59325659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.06962343" y3="-0.94591225" z3="7.34895616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.27966628" y3="-0.24699247" z3="9.24106166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.367344" y3="-1.1250996" z3="9.4163004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28246669" y3="0.62807659" z3="9.62035456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.56990843" y3="-0.40829803" z3="10.04062747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.22623299" y3="0.47240588" z3="9.92166577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36360624" y3="-0.53177804" z3="11.11755438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.13696855" y3="-1.29433388" z3="9.70365988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.68607893" y3="-3.00797716" z3="6.02491309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.7932075" y3="-2.83888659" z3="7.13906626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.96015891" y3="-0.80146837" z3="6.12827291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.06515366" y3="0.19201481" z3="5.67723428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.79226241" y3="2.728193" z3="9.04657088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37206369" y3="2.63799999" z3="9.98217059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-3.99806604" y3="3.72294272" z3="8.61641917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.72076556" y3="2.6915028" z3="9.31351126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.14709329" y3="1.61424095" z3="8.06502523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.21441623" y3="1.6905443" z3="7.78547464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.57393005" y3="1.7578487" z3="7.13316386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.87111954" y3="0.22849226" z3="8.63822098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.44599257" y3="0.10304162" z3="9.57720293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.81297911" y3="0.11103058" z3="8.92870893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.28884637" y3="-0.94941945" z3="7.7854425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.03507014" y3="-2.12030812" z3="8.21273023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.23734524" y3="-0.78433504" z3="7.22680068">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.5029,-.8715,1.451;-5.948,-.1938,2.2004;-6.1816,-.8882,.5813;-4.5465,-.4263,1.1219;-5.2905,-2.2783,2.0075;-4.9542,-2.9429,1.1917;-6.257,-2.6878,2.3564;-4.2703,-2.3647,3.1449;-3.2858,-2.008,2.7874;-4.1372,-3.4204,3.4369;-4.6672,-1.5685,4.3969;-5.6711,-1.8968,4.7264;-4.7121,-.4896,4.1764;-3.7058,-1.8158,5.5263;-1.6416,-1.0938,6.8164;-1.1043,-1.8808,6.2549;-1.8254,-1.5332,7.8133;-.7507,.1461,6.9197;-1.3241,.9833,7.3612;-.4776,.4722,5.8991;.5225,-.0667,7.7409;1.1922,.8011,7.5933;1.0696,-.9459,7.349;.2797,-.247,9.2411;-.3673,-1.1251,9.4163;-.2825,.6281,9.6204;1.5699,-.4083,10.0406;2.2262,.4724,9.9217;1.3636,-.5318,11.1176;2.137,-1.2943,9.7037;-3.6861,-3.008,6.0249;-3.7932,-2.8389,7.1391;-2.9602,-.8015,6.1283;-3.0652,.192,5.6772;-3.7923,2.7282,9.0466;-4.3721,2.638,9.9822;-3.9981,3.7229,8.6164;-2.7208,2.6915,9.3135;-4.1471,1.6142,8.065;-5.2144,1.6905,7.7855;-3.5739,1.7578,7.1332;-3.8711,.2285,8.6382;-4.446,.103,9.5772;-2.813,.111,8.9287;-4.2888,-.9494,7.7854;-4.0351,-2.1203,8.2127;-5.2373,-.7843,7.2268;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264136946619</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-929.12191088 18.77445757 25.12439285 35.07221773 41.53145337 53.63487570 60.15681219 78.97534492 94.67520722 115.00187873 131.17673949 149.65407611 162.79346983 183.16707382 205.05076078 225.12112921 237.96520716 253.06935171 256.80215578 279.18703929 285.46252379 295.82612790 309.47249958 330.03666003 371.83953059 425.74475763 449.74337042 467.37001089 525.95449844 533.87011936 577.55718805 635.11723243 667.90342068 747.61636696 755.55917912 763.55621352 774.52531021 814.26834040 823.17642538 869.14396982 874.53413851 883.73471907 898.08615568 917.71188500 937.34497462 963.00902481 969.30461257 1002.18607128 1007.57309278 1020.50302136 1030.13327292 1057.13122012 1069.31294868 1082.23115821 1101.11845157 1110.35992257 1114.29330134 1131.70109229 1133.64449507 1143.33273674 1150.07944698 1159.79828331 1165.87043848 1204.97310698 1227.10417927 1235.62714489 1249.82356234 1277.99133845 1286.55350654 1297.78995239 1303.11537440 1319.41259991 1320.98104246 1325.14993149 1335.53086899 1344.17792020 1350.39208976 1364.62754126 1382.83327776 1390.50266344 1413.49581133 1416.89892363 1419.11864531 1426.13173411 1430.88601969 1432.93855595 1436.59936356 1471.13994858 1473.60504160 1482.95668402 1485.41199476 1489.94716329 1490.28497837 1490.80149523 1493.67491292 1494.25919267 1497.36279921 1498.55866170 1503.03216759 1503.38404975 1504.32294624 1512.83007653 1540.33368708 1635.85020390 1686.26430655 1857.43817654 2971.69278600 3021.07888884 3027.64381898 3027.93784042 3029.44935972 3029.74183172 3029.88030366 3030.95461656 3033.07718603 3036.08177078 3036.83426107 3040.68734814 3043.04061360 3068.92608388 3073.27956478 3086.99899231 3090.01815678 3094.39879909 3097.33486687 3101.52287919 3113.35419218 3119.65109191 3120.35818596 3122.12362116 3122.84334628 3126.22370503 3127.85934787 3128.94094118 3176.96636843</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27443447" y3="-0.6985299" z3="-0.37455675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.89872369" y3="-1.60973207" z3="-0.39212966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65930477" y3="-0.08044444" z3="0.45815524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.8338368" y3="-1.11271841" z3="-0.06625234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45959299" y3="-1.77694742" z3="-0.86811437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.81469098" y3="-1.70153711" z3="0.86670408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.86833932" y3="0.07080789" z3="0.09518615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26775081" y3="0.75566294" z3="0.86698679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.77572376" y3="0.63156483" z3="-0.8490573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.51054884" y3="-0.39228757" z3="0.54551364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.85709438" y3="-1.08304616" z3="-0.05769067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.51170287" y3="-2.12425859" z3="0.08377289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.41203974" y3="-0.84122723" z3="0.86650953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="1.77496266" y3="-1.02033759" z3="-1.28054334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.0197247" y3="0.03395416" z3="-1.5111224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.22154789" y3="-1.40091619" z3="-2.1588217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.07817211" y3="-1.80625356" z3="-1.12379838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="3.57526418" y3="-1.87419866" z3="-2.10951235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="2.84585131" y3="-2.84691617" z3="-0.82551242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.06172981" y3="-1.19817796" z3="-0.12132056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="3.59623191" y3="-1.14328496" z3="0.87903014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="4.2745873" y3="-0.15298367" z3="-0.41773751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="5.37162126" y3="-1.97558634" z3="-0.02197086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="5.88695595" y3="-2.01624534" z3="-0.99835716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="6.06119533" y3="-1.51177121" z3="0.70393727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="5.19159681" y3="-3.01575555" z3="0.30330297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.43118248" y3="-0.89989927" z3="1.73144158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.57783501" y3="-0.33347628" z3="2.21348777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.3467801" y3="-0.17183291" z3="-0.19217871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.4907181" y3="0.30515744" z3="-1.16851401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="2.4061208" y3="3.45500695" z3="-1.15910063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="2.78316241" y3="4.16801026" z3="-0.40470218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="2.22177078" y3="4.01566347" z3="-2.09108345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="3.2105596" y3="2.72443682" z3="-1.35873611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.14079478" y3="2.75228793" z3="-0.67395936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.33953593" y3="3.49749319" z3="-0.51332826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="0.77727008" y3="2.07550526" z3="-1.46599465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.37124597" y3="1.97015911" z3="0.61452079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.74423477" y3="2.6608987" z3="1.39660911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.16477182" y3="1.21262255" z3="0.49495173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.15351913" y3="1.32401069" z3="1.23808824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.31543002" y3="0.62767191" z3="2.29015982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-0.77420496" y3="1.93180112" z3="1.1437353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" 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"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-5.4502,.0536,-1.6926;-4.9357,1.0303,-1.6825;-6.5167,.2479,-1.8982;-5.046,-.5301,-2.5395;-5.2744,-.6985,-.3746;-5.8987,-1.6097,-.3921;-5.6593,-.0804,.4582;-3.8338,-1.1127,-.0663;-3.4596,-1.7769,-.8681;-3.8147,-1.7015,.8667;-2.8683,.0708,.0952;-3.2678,.7557,.867;-2.7757,.6316,-.8491;-1.5105,-.3923,.5455;.8571,-1.083,-.0577;.5117,-2.1243,.0838;1.412,-.8412,.8665;1.775,-1.0203,-1.2805;2.0197,.034,-1.5111;1.2215,-1.4009,-2.1588;3.0782,-1.8063,-1.1238;3.5753,-1.8742,-2.1095;2.8459,-2.8469,-.8255;4.0617,-1.1982,-.1213;3.5962,-1.1433,.879;4.2746,-.153,-.4177;5.3716,-1.9756,-.022;5.887,-2.0162,-.9984;6.0612,-1.5118,.7039;5.1916,-3.0158,.3033;-1.4312,-.8999,1.7314;-.5778,-.3335,2.2135;-.3468,-.1718,-.1922;-.4907,.3052,-1.1685;2.4061,3.455,-1.1591;2.7832,4.168,-.4047;2.2218,4.0157,-2.0911;3.2106,2.7244,-1.3587;1.1408,2.7523,-.674;.3395,3.4975,-.5133;.7773,2.0755,-1.466;1.3712,1.9702,.6145;1.7442,2.6609,1.3966;2.1648,1.2126,.495;.1535,1.324,1.2381;.3154,.6277,2.2902;-.7742,1.9318,1.1437;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264136946619</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429357545212</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834779401407</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">0.447383358265</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451160096542</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812976850077</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054239888</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000121028048</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378779810124</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885357136495</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264136946619</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429357545212</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834779401407</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">0.447383358265</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451160096542</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812976850077</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054239888</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000121028048</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378779810124</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.885357136495</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-5.50291193" y3="-0.87151781" z3="1.45104637">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-5.94798026" y3="-0.19381569" z3="2.20040827">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-6.18164339" y3="-0.88822836" z3="0.58132118">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.5464797" y3="-0.42632026" z3="1.12190113">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-5.29052524" y3="-2.27829079" z3="2.00749174">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.95418423" y3="-2.94288304" z3="1.1916933">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-6.2569995" y3="-2.68783073" z3="2.35644528">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.2703343" y3="-2.36465717" z3="3.14489082">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.28581965" y3="-2.00799755" z3="2.78744694">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-4.13720536" y3="-3.42035735" z3="3.43687629">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.66716413" y3="-1.56847486" z3="4.39693">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.67109863" y3="-1.89679121" z3="4.72640852">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.71214801" y3="-0.48961219" z3="4.17635471">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.70575738" y3="-1.81577228" z3="5.5262609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-1.64155518" y3="-1.09377238" z3="6.81642474">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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