<?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="-2.48200457" y3="-3.39235729" z3="2.04267098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.55096465" y3="-4.34365779" z3="2.5995288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.43414767" y3="-3.26568974" z3="1.72115086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.10325819" y3="-3.49100212" z3="1.13445001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.94485034" y3="-2.22017686" z3="2.90305587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.83373478" y3="-1.27602167" z3="2.33673281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.282933" y3="-2.12722367" z3="3.78358032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3941881" y3="-2.36002761" z3="3.36906124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.51149116" y3="-3.29141017" z3="3.95124208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05805711" y3="-2.44865699" z3="2.49003224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.87748897" y3="-1.18468095" z3="4.23021463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.94959079" y3="-1.32499136" z3="4.4618821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76571612" y3="-0.23632589" z3="3.67798118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13642415" y3="-1.11185428" z3="5.53744009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27365093" y3="-0.07920344" z3="6.90786955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.56130619" y3="-0.66421534" z3="7.79557526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.99485582" y3="0.92956527" z3="7.26165433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05997976" y3="-0.72903056" z3="6.23307894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86194869" y3="-0.21294815" z3="5.27527292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3257482" y3="-1.7711722" z3="5.97423935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22768858" y3="-0.73368855" z3="7.06302776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5517692" y3="0.30909165" z3="7.24803722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.01750618" y3="-1.18645808" z3="6.43740686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.15428525" y3="-1.489789" z3="8.40132229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14487829" y3="-1.92786009" z3="8.61821021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53658924" y3="-2.34794431" z3="8.29758857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.2570612" y3="-0.63832618" z3="9.60302275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.26275589" y3="-0.20332447" z3="9.48328281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.26533149" y3="-1.23957597" z3="10.52850288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.45143533" y3="0.196119" z3="9.75236207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2917157" y3="-2.11109499" z3="6.3460604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61600723" y3="-1.62755651" z3="7.3126031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45546986" y3="0.02636501" z3="5.97020444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42647824" y3="0.86006957" z3="5.25738611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.70140532" y3="3.11198506" z3="9.81398191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.61046944" y3="3.73646489" z3="9.88201409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.98504921" y3="3.63723308" z3="9.156539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.25502956" y3="3.06039337" z3="10.82159516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02256077" y3="1.71781458" z3="9.2830148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10352689" y3="1.11206726" z3="9.25259171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.7014295" y3="1.19211323" z3="9.97482662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66933078" y3="1.76165047" z3="7.90063114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.0511166" y3="2.33768371" z3="7.19014334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.62542073" y3="2.31691209" z3="7.97195346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03093902" y3="0.39775466" z3="7.32041627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.00825585" y3="-0.62625112" z3="8.07531316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82676515" y3="0.45856976" z3="6.54660015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a18" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-2.482,-3.3924,2.0427;-2.551,-4.3437,2.5995;-1.4341,-3.2657,1.7212;-3.1033,-3.491,1.1345;-2.9449,-2.2202,2.9031;-2.8337,-1.276,2.3367;-2.2829,-2.1272,3.7836;-4.3942,-2.36,3.3691;-4.5115,-3.2914,3.9512;-5.0581,-2.4487,2.49;-4.8775,-1.1847,4.2302;-5.9496,-1.325,4.4619;-4.7657,-.2363,3.678;-4.1364,-1.1119,5.5374;-2.2737,-.0792,6.9079;-2.5613,-.6642,7.7956;-1.9949,.9296,7.2617;-1.06,-.729,6.2331;-.8619,-.2129,5.2753;-1.3257,-1.7712,5.9742;.2277,-.7337,7.063;.5518,.3091,7.248;1.0175,-1.1865,6.4374;.1543,-1.4898,8.4013;1.1449,-1.9279,8.6182;-.5366,-2.3479,8.2976;-.2571,-.6383,9.603;-1.2628,-.2033,9.4833;-.2653,-1.2396,10.5285;.4514,.1961,9.7524;-4.2917,-2.1111,6.3461;-4.616,-1.6276,7.3126;-3.4555,.0264,5.9702;-3.4265,.8601,5.2574;-3.7014,3.112,9.814;-4.6105,3.7365,9.882;-2.985,3.6372,9.1565;-3.255,3.0604,10.8216;-4.0226,1.7178,9.283;-3.1035,1.1121,9.2526;-4.7014,1.1921,9.9748;-4.6693,1.7617,7.9006;-4.0511,2.3377,7.1901;-5.6254,2.3169,7.972;-5.0309,.3978,7.3204;-5.0083,-.6263,8.0753;-5.8268,.4586,6.5466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261766351310</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">0.000558622507 0.000071873622 0.004397777790 0.001285834266</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">-0.119465142 0.000123090 0.000146612 0.000168903 0.000298291 0.000374002 0.000461875 0.000655993 0.000714031 0.001222995 0.001410838 0.001948295 0.002377760 0.002706078 0.002877634 0.003285892 0.004750547 0.005939671 0.006282842 0.007492499 0.008080940 0.008897554 0.011333830 0.015632282 0.016436122 0.017765610 0.020714009 0.023902536 0.026535383 0.027971746 0.029065464 0.031411153 0.036018934 0.038245072 0.038963236 0.040470773 0.043348089 0.048052675 0.049182889 0.049316948 0.050696279 0.051481739 0.052711098 0.053487235 0.053744950 0.054439487 0.055831375 0.059783412 0.064947560 0.066088641 0.066762383 0.067000786 0.070267463 0.071333445 0.075117093 0.076877740 0.078325118 0.079731548 0.080986841 0.086416302 0.088023837 0.095138628 0.096878706 0.099459818 0.105585050 0.109824658 0.112976443 0.114013490 0.114556557 0.116344794 0.119221597 0.123713333 0.131361119 0.134224405 0.138704242 0.147340799 0.151659289 0.152369208 0.155098461 0.162666878 0.168346249 0.177957199 0.183221007 0.186595546 0.196468754 0.204745763 0.208896908 0.218521230 0.228457023 0.239012810 0.259357401 0.277458536 0.285620156 0.310708715 0.341125423 0.359637602 0.373802258 0.404796272 0.478816702 0.519185865 0.543092012 0.567640441 0.607466370 0.635562770 0.639657735 0.702559902 0.744415908 0.761857064 0.764746976 0.766194963 0.774022626 0.778705150 0.790419334 0.791612076 0.800844989 0.812579277 0.815461020 0.818335463 0.831200710 0.834570451 0.842441135 0.850109160 0.856727456 0.872385512 0.876600080 0.894141537 0.908537855 0.908751359 0.915078570 0.926097338 0.929216296 0.941629600 1.052744301 1.153796135 1.324431444</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="-2.48113392" y3="-3.38972667" z3="2.04179214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.54836896" y3="-4.3413998" z3="2.59810243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.43365" y3="-3.26129196" z3="1.71984772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.10270981" y3="-3.48880471" z3="1.13385653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.94525031" y3="-2.21878903" z3="2.90303607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.83584066" y3="-1.27421031" z3="2.33720545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.28300599" y3="-2.12528551" z3="3.78323577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39410245" y3="-2.36102569" z3="3.36966854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.5096989" y3="-3.29275229" z3="3.95157774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05823349" y3="-2.45042854" z3="2.4909123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.87878718" y3="-1.18670725" z3="4.23141159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.95055313" y3="-1.32861844" z3="4.46336437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76851709" y3="-0.23809844" z3="3.67936928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13721276" y3="-1.11320703" z3="5.53833568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27376435" y3="-0.08012529" z3="6.9075696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.56153982" y3="-0.66531863" z3="7.7950974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.99549669" y3="0.9287371" z3="7.26151893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0594823" y3="-0.72940812" z3="6.2333105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86139009" y3="-0.21325313" z3="5.27556448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32468616" y3="-1.7716668" z3="5.97437512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22793221" y3="-0.73338139" z3="7.06364845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55125589" y3="0.30956891" z3="7.24900976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.0182311" y3="-1.18545464" z3="6.43814783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.15473544" y3="-1.48988178" z3="8.40169527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14573434" y3="-1.92683446" z3="8.61894641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53507668" y3="-2.34880629" z3="8.29736386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.25817835" y3="-0.63926785" z3="9.60343775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.26437512" y3="-0.20555616" z3="9.48341081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.26602439" y3="-1.2407575" z3="10.52874647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.44916509" y3="0.19604939" z3="9.75328844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2928582" y3="-2.11170544" z3="6.3479841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61804599" y3="-1.6268243" z3="7.31428753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45496985" y3="0.02474895" z3="5.96922873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42573228" y3="0.85785715" z3="5.25572567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.69940468" y3="3.11235792" z3="9.81257635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.60745738" y3="3.73835618" z3="9.88001224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.98206902" y3="3.63594272" z3="9.15493223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.25329116" y3="3.06070722" z3="10.82028022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02272607" y3="1.71838692" z3="9.28256795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10466565" y3="1.1111469" z3="9.25258966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.70243306" y3="1.19428872" z3="9.97472738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66935446" y3="1.76217032" z3="7.9001473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.05045121" y3="2.33696664" z3="7.18931044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.62485806" y3="2.31852327" z3="7.97089723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03223725" y3="0.39844712" z3="7.32091628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.00961323" y3="-0.62521999" z3="8.07592486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82729195" y3="0.45888929" z3="6.54639696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a18" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-2.4811,-3.3897,2.0418;-2.5484,-4.3414,2.5981;-1.4337,-3.2613,1.7198;-3.1027,-3.4888,1.1339;-2.9453,-2.2188,2.903;-2.8358,-1.2742,2.3372;-2.283,-2.1253,3.7832;-4.3941,-2.361,3.3697;-4.5097,-3.2928,3.9516;-5.0582,-2.4504,2.4909;-4.8788,-1.1867,4.2314;-5.9506,-1.3286,4.4634;-4.7685,-.2381,3.6794;-4.1372,-1.1132,5.5383;-2.2738,-.0801,6.9076;-2.5615,-.6653,7.7951;-1.9955,.9287,7.2615;-1.0595,-.7294,6.2333;-.8614,-.2133,5.2756;-1.3247,-1.7717,5.9744;.2279,-.7334,7.0636;.5513,.3096,7.249;1.0182,-1.1855,6.4381;.1547,-1.4899,8.4017;1.1457,-1.9268,8.6189;-.5351,-2.3488,8.2974;-.2582,-.6393,9.6034;-1.2644,-.2056,9.4834;-.266,-1.2408,10.5287;.4492,.196,9.7533;-4.2929,-2.1117,6.348;-4.618,-1.6268,7.3143;-3.455,.0247,5.9692;-3.4257,.8579,5.2557;-3.6994,3.1124,9.8126;-4.6075,3.7384,9.88;-2.9821,3.6359,9.1549;-3.2533,3.0607,10.8203;-4.0227,1.7184,9.2826;-3.1047,1.1111,9.2526;-4.7024,1.1943,9.9747;-4.6694,1.7622,7.9001;-4.0505,2.337,7.1893;-5.6249,2.3185,7.9709;-5.0322,.3984,7.3209;-5.0096,-.6252,8.0759;-5.8273,.4589,6.5464;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.261766613527</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">0.000064291879 0.000010970156 0.007829126364 0.001852547553</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.006999328772 0.004666219181</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.119381162 0.000090347 0.000149775 0.000214755 0.000293233 0.000340543 0.000454058 0.000675523 0.000715443 0.001216603 0.001411824 0.001941405 0.002376036 0.002705498 0.002877252 0.003285431 0.004749808 0.005909426 0.006275118 0.007490363 0.008066666 0.008875839 0.011333419 0.015619302 0.016426809 0.017762760 0.020714127 0.023823501 0.026532662 0.027968585 0.029064089 0.031410239 0.036015341 0.038245023 0.038963220 0.040470625 0.043342017 0.048052633 0.049178786 0.049316878 0.050696165 0.051481639 0.052711725 0.053487097 0.053745948 0.054439278 0.055831407 0.059783802 0.064947410 0.066087146 0.066757410 0.067000609 0.070264526 0.071333527 0.075116550 0.076877680 0.078325025 0.079731057 0.080986018 0.086417033 0.088023331 0.095138487 0.096878150 0.099459776 0.105583886 0.109822941 0.112976541 0.114012271 0.114552745 0.116342659 0.119220188 0.123697506 0.131360933 0.134223246 0.138703836 0.147332495 0.151657455 0.152369315 0.155095483 0.162666995 0.168345056 0.177957102 0.183216000 0.186594677 0.196468752 0.204729256 0.208887884 0.218521131 0.228456912 0.239013640 0.259335917 0.277456852 0.285584064 0.310707638 0.341102450 0.359617656 0.373787011 0.404773485 0.478816386 0.519184266 0.543091549 0.567640373 0.607465240 0.635561619 0.639657723 0.702559756 0.744415859 0.761856608 0.764746184 0.766194958 0.774022633 0.778704162 0.790419013 0.791612022 0.800844822 0.812579222 0.815460107 0.818335320 0.831199738 0.834570428 0.842440048 0.850108858 0.856726635 0.872385478 0.876599868 0.894139175 0.908537778 0.908751253 0.915076735 0.926096908 0.929213201 0.941629586 1.052744291 1.153795972 1.324412511</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="-2.47904599" y3="-3.38487227" z3="2.04026713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.54325865" y3="-4.33709184" z3="2.59602648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-1.43219214" y3="-3.25346284" z3="1.71743445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.10119493" y3="-3.48499692" z3="1.13283609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.94545246" y3="-2.21570101" z3="2.90269857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.83903928" y3="-1.27047078" z3="2.33735198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.2826444" y3="-2.12100215" z3="3.78234186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39352414" y3="-2.36199099" z3="3.37055203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.50622517" y3="-3.2943651" z3="3.95203303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05818811" y3="-2.45264613" z3="2.49232402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.88056032" y3="-1.18937532" z3="4.23335573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.95186629" y3="-1.3339145" z3="4.46574117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77264292" y3="-0.24018" z3="3.68182276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13841966" y3="-1.11510245" z3="5.53991579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27416364" y3="-0.0814766" z3="6.90769132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.56194067" y3="-0.66598927" z3="7.79565576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.99565923" y3="0.92757757" z3="7.26089755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06004897" y3="-0.73147327" z3="6.23382169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.86187316" y3="-0.2159791" z3="5.27573994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.32548537" y3="-1.77383933" z3="5.97557504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.22739515" y3="-0.73515809" z3="7.06412631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55086699" y3="0.30784388" z3="7.24889026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.01760339" y3="-1.18768795" z3="6.43885499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.15420039" y3="-1.49089903" z3="8.40259012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.14522023" y3="-1.92764039" z3="8.62011915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53552296" y3="-2.3499218" z3="8.29869854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.25880335" y3="-0.6396999" z3="9.60385997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-1.26507105" y3="-0.2062537" z3="9.48363443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.2664869" y3="-1.24066609" z3="10.5295005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.448378" y3="0.19581255" z3="9.75322285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29404222" y3="-2.11288319" z3="6.35044271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.61904949" y3="-1.62694624" z3="7.31653914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4554479" y3="0.02292187" z3="5.9694306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.4262242" y3="0.85544621" z3="5.25525127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.6976566" y3="3.11392388" z3="9.80993642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.60523692" y3="3.74066318" z3="9.87692493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.98009171" y3="3.63626892" z3="9.15154165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.25134212" y3="3.0630392" z3="10.8175828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.02210486" y3="1.71960576" z3="9.28151338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-3.10447463" y3="1.1116965" z3="9.25187029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.70195369" y3="1.19671483" z3="9.97446385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.66912293" y3="1.76237092" z3="7.89924795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.050216" y3="2.33629832" z3="7.18770943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-5.6244021" y3="2.31914174" z3="7.96976445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-5.03263968" y3="0.39825994" z3="7.32136643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.01001467" y3="-0.62474218" z3="8.07723877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82781872" y3="0.45818043" z3="6.54694826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" 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 a18" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" 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:-2.479,-3.3849,2.0403;-2.5433,-4.3371,2.596;-1.4322,-3.2535,1.7174;-3.1012,-3.485,1.1328;-2.9455,-2.2157,2.9027;-2.839,-1.2705,2.3374;-2.2826,-2.121,3.7823;-4.3935,-2.362,3.3706;-4.5062,-3.2944,3.952;-5.0582,-2.4526,2.4923;-4.8806,-1.1894,4.2334;-5.9519,-1.3339,4.4657;-4.7726,-.2402,3.6818;-4.1384,-1.1151,5.5399;-2.2742,-.0815,6.9077;-2.5619,-.666,7.7957;-1.9957,.9276,7.2609;-1.06,-.7315,6.2338;-.8619,-.216,5.2757;-1.3255,-1.7738,5.9756;.2274,-.7352,7.0641;.5509,.3078,7.2489;1.0176,-1.1877,6.4389;.1542,-1.4909,8.4026;1.1452,-1.9276,8.6201;-.5355,-2.3499,8.2987;-.2588,-.6397,9.6039;-1.2651,-.2063,9.4836;-.2665,-1.2407,10.5295;.4484,.1958,9.7532;-4.294,-2.1129,6.3504;-4.619,-1.6269,7.3165;-3.4554,.0229,5.9694;-3.4262,.8554,5.2553;-3.6977,3.1139,9.8099;-4.6052,3.7407,9.8769;-2.9801,3.6363,9.1515;-3.2513,3.063,10.8176;-4.0221,1.7196,9.2815;-3.1045,1.1117,9.2519;-4.702,1.1967,9.9745;-4.6691,1.7624,7.8992;-4.0502,2.3363,7.1877;-5.6244,2.3191,7.9698;-5.0326,.3983,7.3214;-5.01,-.6247,8.0772;-5.8278,.4582,6.5469;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.261766764617</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">-972.87941385 18.62171119 35.22527402 35.62236500 45.61274452 56.43133590 68.21633683 80.15981891 81.55782367 101.83481244 105.85594023 125.84255922 151.50198483 193.81687788 215.41045051 220.20608655 232.23349534 249.90884242 255.82097473 263.60869552 268.05470489 294.64243392 330.13885239 356.33711048 377.41904378 418.64750215 444.36974147 464.07925176 499.08653995 553.71579459 616.05760726 651.98170751 710.36534624 746.43625181 756.94337126 766.47173177 792.44948463 820.08532794 838.62430845 852.55190234 858.76248425 874.34254789 884.86576060 898.42988857 929.18843594 949.87674341 964.39626096 992.30138403 997.87789230 1014.76040504 1037.43572396 1058.88539372 1068.03933805 1078.74406800 1082.89173936 1091.83500646 1117.99992033 1128.02031475 1137.36151550 1139.93725898 1145.68616290 1154.80880543 1162.63910647 1206.76078271 1220.32155412 1237.46817840 1260.57276940 1267.97059352 1274.52396185 1291.17191014 1312.19343164 1323.80476031 1334.87278489 1337.55586439 1340.82871725 1342.71373035 1350.66339411 1381.03846516 1382.45849758 1387.70106172 1411.36836036 1415.07656287 1416.51435839 1422.29982307 1428.68691289 1432.42676145 1433.44072844 1471.22943945 1473.07880815 1479.12927628 1483.73559930 1485.05439438 1487.74416753 1490.47397913 1491.29156829 1494.12809790 1494.35971862 1495.07105166 1499.02128928 1502.28443910 1503.86539656 1511.84013249 1536.81511927 1627.95385733 1676.79204247 1848.60107864 2978.51584680 3022.60113373 3024.64074865 3026.59020673 3028.19502023 3029.15798683 3031.70680831 3032.54094856 3036.37751083 3039.26591390 3047.51251766 3052.90139980 3076.53367685 3080.53330835 3081.16116175 3083.78328313 3085.53431142 3091.95332138 3100.86757129 3108.33863224 3111.75849754 3121.17937494 3121.93710442 3126.75987947 3127.17814474 3129.88345891 3145.91705347 3147.40180262 3163.43593319</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.39590425" y3="1.81502665" z3="0.9162093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-6.12438421" y3="0.23448" z3="0.52618009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.9448082" y3="0.20345059" z3="0.65372064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9124108" y3="-0.03620619" z3="1.73349644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-3.1073898" y3="0.9016467" z3="0.47121763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72460026" y3="-1.07654084" z3="-0.15270952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.73696134" y3="-0.84486203" z3="-1.2326703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55879804" y3="-1.77753378" z3="0.03169205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.40530066" y3="-1.78918947" z3="0.17629271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.35772243" y3="-2.73798194" z3="-0.38949897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.35903171" y3="-2.02706446" z3="1.25243452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.21299125" y3="-0.96264009" z3="-0.22195694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.61626138" y3="0.65329396" z3="0.45423448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.03588718" y3="0.65008609" z3="-0.5640265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.46963759" y3="0.65938851" z3="1.15581952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.21694048" y3="1.92302761" z3="0.66452355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.73846453" y3="1.85378298" z3="1.63722411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.00698078" y3="1.94961006" z3="-0.10930105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.56835704" y3="3.23771544" z3="0.62168169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.30058343" y3="3.25794238" z3="1.45238033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.14721933" y3="4.0522407" z3="0.83304778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.29166318" y3="3.53826261" z3="-0.70288875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.30949298" y3="4.63160545" z3="-0.85930406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.70100162" y3="3.12508529" z3="-1.54243345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.73078505" y3="3.0278414" z3="-0.78388094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.79233305" y3="1.9317136" z3="-0.68579859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.19223556" y3="3.29951519" z3="-1.74891284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.34850618" y3="3.4695246" z3="0.01851071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.06962572" y3="-0.72721007" z3="-1.48716748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.01737074" y3="-1.07242646" z3="-1.70782981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.19951997" y3="-0.60217419" z3="0.66628462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.35787571" y3="-0.89830558" z3="1.7109054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="4.67019877" y3="-1.31940419" z3="1.03215895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="4.99919284" y3="-2.35815684" z3="1.21586378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="4.44013147" y3="-0.86461091" z3="2.01269936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="5.52377748" y3="-0.76974097" z3="0.60040575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="3.46096798" y3="-1.2749441" z3="0.10242523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="3.17418905" y3="-0.22808328" z3="-0.08282568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="3.72244633" y3="-1.6899671" z3="-0.8850841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="2.27334362" y3="-2.05400639" z3="0.66254067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="2.01922526" y3="-1.71391307" z3="1.68160196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.56491864" y3="-3.11704222" z3="0.77418055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="1.03579994" y3="-2.06097805" z3="-0.22927056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="1.13155262" y3="-1.65493476" z3="-1.43108107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="0.36056429" y3="-2.91877807" z3="-0.01984367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" 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 a44" order="S"/>
                        <bond atomRefs2="a42 a45" 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:-5.2633,.8955,.3209;-5.3047,1.1763,-.7464;-5.3959,1.815,.9162;-6.1244,.2345,.5262;-3.9448,.2035,.6537;-3.9124,-.0362,1.7335;-3.1074,.9016,.4712;-3.7246,-1.0765,-.1527;-3.737,-.8449,-1.2327;-4.5588,-1.7775,.0317;-2.4053,-1.7892,.1763;-2.3577,-2.738,-.3895;-2.359,-2.0271,1.2524;-1.213,-.9626,-.222;.6163,.6533,.4542;1.0359,.6501,-.564;1.4696,.6594,1.1558;-.2169,1.923,.6645;-.7385,1.8538,1.6372;-1.007,1.9496,-.1093;.5684,3.2377,.6217;1.3006,3.2579,1.4524;-.1472,4.0522,.833;1.2917,3.5383,-.7029;1.3095,4.6316,-.8593;.701,3.1251,-1.5424;2.7308,3.0278,-.7839;2.7923,1.9317,-.6858;3.1922,3.2995,-1.7489;3.3485,3.4695,.0185;-1.0696,-.7272,-1.4872;-.0174,-1.0724,-1.7078;-.1995,-.6022,.6663;-.3579,-.8983,1.7109;4.6702,-1.3194,1.0322;4.9992,-2.3582,1.2159;4.4401,-.8646,2.0127;5.5238,-.7697,.6004;3.461,-1.2749,.1024;3.1742,-.2281,-.0828;3.7224,-1.69,-.8851;2.2733,-2.054,.6625;2.0192,-1.7139,1.6816;2.5649,-3.117,.7742;1.0358,-2.061,-.2293;1.1316,-1.6549,-1.4311;.3606,-2.9188,-.0198;</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">-739.261766764617</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429318434645</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832448329973</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">0.447441442670</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451218180946</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810548583671</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">0.000053835835</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">0.000122437420</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378538158564</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883228606053</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">-739.261766764617</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429318434645</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.832448329973</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">0.447441442670</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451218180946</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.810548583671</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">0.000053835835</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">0.000122437420</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378538158564</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.883228606053</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.47904599" y3="-3.38487227" z3="2.04026713">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-2.54325865" y3="-4.33709184" z3="2.59602648">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-1.43219214" y3="-3.25346284" z3="1.71743445">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-3.10119493" y3="-3.48499692" z3="1.13283609">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-2.94545246" y3="-2.21570101" z3="2.90269857">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-2.83903928" y3="-1.27047078" z3="2.33735198">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.2826444" y3="-2.12100215" z3="3.78234186">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.39352414" y3="-2.36199099" z3="3.37055203">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.50622517" y3="-3.2943651" z3="3.95203303">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-5.05818811" y3="-2.45264613" z3="2.49232402">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.88056032" y3="-1.18937532" z3="4.23335573">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.95186629" y3="-1.3339145" z3="4.46574117">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.77264292" y3="-0.24018" z3="3.68182276">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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