<?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="-4.5054338" y3="-0.88219988" z3="1.41498201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.53396129" y3="-0.36553668" z3="1.31143544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19003952" y3="-0.20468197" z3="1.95459231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.91858332" y3="-1.02532253" z3="0.40194386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.34130364" y3="-2.22036095" z3="2.13333332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.74477906" y3="-2.90025027" z3="1.49902975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.33045232" y3="-2.70119305" z3="2.25108987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66307574" y3="-2.12792697" z3="3.50207535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.65139223" y3="-1.6942895" z3="3.38684138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.52613075" y3="-3.14391546" z3="3.91075669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.44681297" y3="-1.29840959" z3="4.5316555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46520624" y3="-1.71653272" z3="4.6337707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53047045" y3="-0.25006558" z3="4.20189412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.77651631" y3="-1.35424907" z3="5.87474046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02841617" y3="-0.36856312" z3="7.42742812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.29388872" y3="-1.05101301" z3="8.2516397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81806226" y3="0.61547394" z3="7.88515989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.76180892" y3="-0.86604573" z3="6.71950138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55486859" y3="-0.21310206" z3="5.85153272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95750777" y3="-1.87543701" z3="6.31158341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.47715144" y3="-0.90987677" z3="7.61650911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69346675" y3="0.10896856" z3="7.99404999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.34925508" y3="-1.19682051" z3="6.99914107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37252917" y3="-1.87397765" z3="8.79990591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.08847088" y3="-2.87539871" z3="8.42519421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.44536737" y3="-1.55745965" z3="9.47176941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66762839" y3="-1.97468562" z3="9.60179578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.96087338" y3="-0.99027578" z3="10.00892628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.56242445" y3="-2.67128368" z3="10.45114469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50036988" y3="-2.33537072" z3="8.9716195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.85451973" y3="-2.47777744" z3="6.5145259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18824846" y3="-2.18931149" z3="7.53770767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2008407" y3="-0.23746663" z3="6.48123214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.23299169" y3="0.67977995" z3="5.88190424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.56139373" y3="3.57169916" z3="8.78183052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.50760971" y3="3.59418838" z3="9.35097289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.50032897" y3="4.50239492" z3="8.19257603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.73287569" y3="3.58061218" z3="9.51213017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.48532767" y3="2.34014595" z3="7.8824409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.31893407" y3="2.36079244" z3="7.15519203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.55609254" y3="2.38410392" z3="7.28843576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53072237" y3="1.03446059" z3="8.67010603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36878326" y3="1.07592575" z3="9.3947768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62134979" y3="0.89178097" z3="9.27750442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80085497" y3="-0.22898576" z3="7.87971509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66180923" y3="-1.34808772" z3="8.46250194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.62289343" y3="-0.11511617" z3="7.1367574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 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:-4.5054,-.8822,1.415;-3.534,-.3655,1.3114;-5.19,-.2047,1.9546;-4.9186,-1.0253,.4019;-4.3413,-2.2204,2.1333;-3.7448,-2.9003,1.499;-5.3305,-2.7012,2.2511;-3.6631,-2.1279,3.5021;-2.6514,-1.6943,3.3868;-3.5261,-3.1439,3.9108;-4.4468,-1.2984,4.5317;-5.4652,-1.7165,4.6338;-4.5305,-.2501,4.2019;-3.7765,-1.3542,5.8747;-2.0284,-.3686,7.4274;-2.2939,-1.051,8.2516;-1.8181,.6155,7.8852;-.7618,-.866,6.7195;-.5549,-.2131,5.8515;-.9575,-1.8754,6.3116;.4772,-.9099,7.6165;.6935,.109,7.994;1.3493,-1.1968,6.9991;.3725,-1.874,8.7999;.0885,-2.8754,8.4252;-.4454,-1.5575,9.4718;1.6676,-1.9747,9.6018;1.9609,-.9903,10.0089;1.5624,-2.6713,10.4511;2.5004,-2.3354,8.9716;-3.8545,-2.4778,6.5145;-4.1882,-2.1893,7.5377;-3.2008,-.2375,6.4812;-3.233,.6798,5.8819;-4.5614,3.5717,8.7818;-5.5076,3.5942,9.351;-4.5003,4.5024,8.1926;-3.7329,3.5806,9.5121;-4.4853,2.3401,7.8824;-5.3189,2.3608,7.1552;-3.5561,2.3841,7.2884;-4.5307,1.0345,8.6701;-5.3688,1.0759,9.3948;-3.6213,.8918,9.2775;-4.8009,-.229,7.8797;-4.6618,-1.3481,8.4625;-5.6229,-.1151,7.1368;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264691216405</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">0.000092637327 0.000018814731 0.031113284214 0.008443460687</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004857653117 0.003238435412</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121873001 0.000049231 0.000095039 0.000104386 0.000165276 0.000206284 0.000352762 0.000543886 0.000703366 0.001080342 0.001517030 0.002028261 0.002359658 0.002846631 0.002952807 0.003176508 0.005144567 0.005378279 0.005827846 0.006938661 0.008354070 0.008403675 0.011449708 0.015771844 0.016402547 0.018821493 0.020508487 0.021829869 0.024195944 0.029406080 0.029689052 0.032934688 0.035533409 0.035893151 0.038552084 0.039567838 0.040187088 0.041720503 0.046604351 0.049000998 0.050379821 0.051334142 0.052706620 0.053109218 0.053670880 0.054638391 0.055517771 0.057112729 0.066030138 0.066386133 0.068832303 0.070420391 0.071581626 0.074022644 0.076214075 0.076992866 0.078885362 0.079816985 0.080776279 0.085003695 0.091899140 0.092931235 0.098904263 0.104505454 0.107377594 0.111730870 0.112158653 0.114680274 0.114987159 0.118157061 0.123647320 0.128641701 0.133660401 0.136595740 0.139826406 0.141352447 0.149180341 0.151972992 0.155365478 0.160500875 0.168344274 0.177391431 0.183587441 0.185641399 0.193387551 0.201965940 0.208066920 0.216170451 0.223829177 0.231340526 0.248533086 0.286224302 0.296327469 0.308995599 0.339982404 0.360952164 0.388936173 0.411809602 0.472551000 0.530578376 0.554771924 0.580829258 0.599278092 0.611151232 0.628048482 0.699666949 0.743996277 0.753058035 0.765158191 0.770013791 0.778179772 0.783791200 0.789873841 0.793977203 0.796429644 0.801371999 0.816380534 0.824833818 0.826681506 0.831250804 0.834713546 0.854105877 0.858770658 0.875119696 0.878928731 0.900338245 0.901540275 0.907640797 0.923276199 0.929177412 0.933220487 0.942223663 1.063374671 1.135065749 1.317278499</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51815391" y3="-0.8880504" z3="1.4089538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.54259048" y3="-0.38108191" z3="1.29497267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19193886" y3="-0.20139981" z3="1.95092534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.94094451" y3="-1.0321999" z3="0.39996985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.36095962" y3="-2.22428515" z3="2.13250021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.77589234" y3="-2.91296859" z3="1.49677901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.35381493" y3="-2.6951549" z3="2.2603308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.67135465" y3="-2.13168672" z3="3.49561169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.65581886" y3="-1.70956519" z3="3.37049615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.54250591" y3="-3.14691473" z3="3.90884163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43872056" y3="-1.28823803" z3="4.52628286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46223878" y3="-1.69293307" z3="4.63444366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51096338" y3="-0.23991266" z3="4.19354332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76467114" y3="-1.34825896" z3="5.86746161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02123972" y3="-0.36508738" z3="7.42739662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.2888737" y3="-1.04937098" z3="8.24937594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81301029" y3="0.61817809" z3="7.88777107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.75178455" y3="-0.86046432" z3="6.72313528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54134144" y3="-0.20522625" z3="5.85774673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94560308" y3="-1.86885824" z3="6.31188587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.48336505" y3="-0.9062879" z3="7.62537798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69756674" y3="0.11159507" z3="8.00674772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.35829855" y3="-1.19108691" z3="7.01101957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37405889" y3="-1.8737734" z3="8.80563063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09307072" y3="-2.8744987" z3="8.4267504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.44754785" y3="-1.56012852" z3="9.47431254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66522809" y3="-1.97512449" z3="9.61377564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95502746" y3="-0.99155539" z3="10.02541236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.5566346" y3="-2.67444604" z3="10.46047901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50168976" y3="-2.33274982" z3="8.98678404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8411006" y3="-2.47398937" z3="6.50358376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1789237" y3="-2.1888364" z3="7.52724675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19095283" y3="-0.23273152" z3="6.47808141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.22346685" y3="0.68664407" z3="5.8820769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.5665928" y3="3.56731792" z3="8.78568361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.51502689" y3="3.5861109" z3="9.35128793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.5054094" y3="4.49973753" z3="8.19918167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.74087042" y3="3.57613985" z3="9.51914061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.48431123" y3="2.33839086" z3="7.88321885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.31526212" y3="2.3590928" z3="7.1529335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.55296883" y3="2.38617911" z3="7.29279327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52959876" y3="1.0304247" z3="8.66712731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3698623" y3="1.06833022" z3="9.38945644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62175215" y3="0.88767663" z3="9.27678334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79518775" y3="-0.2311664" z3="7.87233307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65590817" y3="-1.35177047" z3="8.45235219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.61526051" y3="-0.11667798" z3="7.1273572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 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:-4.5182,-.8881,1.409;-3.5426,-.3811,1.295;-5.1919,-.2014,1.9509;-4.9409,-1.0322,.4;-4.361,-2.2243,2.1325;-3.7759,-2.913,1.4968;-5.3538,-2.6952,2.2603;-3.6714,-2.1317,3.4956;-2.6558,-1.7096,3.3705;-3.5425,-3.1469,3.9088;-4.4387,-1.2882,4.5263;-5.4622,-1.6929,4.6344;-4.511,-.2399,4.1935;-3.7647,-1.3483,5.8675;-2.0212,-.3651,7.4274;-2.2889,-1.0494,8.2494;-1.813,.6182,7.8878;-.7518,-.8605,6.7231;-.5413,-.2052,5.8577;-.9456,-1.8689,6.3119;.4834,-.9063,7.6254;.6976,.1116,8.0067;1.3583,-1.1911,7.011;.3741,-1.8738,8.8056;.0931,-2.8745,8.4268;-.4475,-1.5601,9.4743;1.6652,-1.9751,9.6138;1.955,-.9916,10.0254;1.5566,-2.6744,10.4605;2.5017,-2.3327,8.9868;-3.8411,-2.474,6.5036;-4.1789,-2.1888,7.5272;-3.191,-.2327,6.4781;-3.2235,.6866,5.8821;-4.5666,3.5673,8.7857;-5.515,3.5861,9.3513;-4.5054,4.4997,8.1992;-3.7409,3.5761,9.5191;-4.4843,2.3384,7.8832;-5.3153,2.3591,7.1529;-3.553,2.3862,7.2928;-4.5296,1.0304,8.6671;-5.3699,1.0683,9.3895;-3.6218,.8877,9.2768;-4.7952,-.2312,7.8723;-4.6559,-1.3518,8.4524;-5.6153,-.1167,7.1274;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264692001342</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">0.000335088746 0.000060137656 0.005893691417 0.001511069139</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">-0.121873594 0.000070328 0.000095370 0.000102504 0.000166201 0.000206215 0.000352994 0.000543877 0.000703385 0.001080347 0.001517032 0.002028270 0.002359682 0.002846628 0.002952805 0.003176544 0.005144556 0.005378419 0.005827812 0.006938684 0.008353983 0.008403670 0.011449670 0.015771779 0.016402482 0.018821536 0.020508509 0.021829862 0.024195944 0.029406082 0.029689051 0.032934740 0.035533437 0.035893139 0.038552047 0.039567837 0.040187063 0.041720467 0.046604402 0.049000977 0.050379816 0.051334137 0.052706552 0.053109200 0.053670814 0.054638369 0.055517674 0.057112960 0.066030151 0.066386134 0.068832397 0.070420625 0.071581719 0.074022559 0.076213940 0.076992863 0.078885316 0.079817046 0.080776163 0.085003717 0.091899156 0.092931199 0.098904258 0.104505487 0.107377594 0.111730862 0.112158620 0.114680265 0.114987159 0.118157074 0.123647339 0.128641720 0.133660385 0.136595767 0.139826406 0.141352427 0.149180416 0.151973152 0.155365473 0.160500866 0.168344441 0.177392101 0.183587424 0.185641496 0.193387644 0.201965894 0.208067204 0.216177295 0.223830138 0.231339828 0.248535154 0.286226595 0.296327933 0.308996865 0.339982414 0.360952130 0.388936192 0.411809640 0.472551085 0.530578779 0.554771913 0.580830072 0.599278325 0.611151233 0.628048620 0.699667228 0.743996833 0.753058166 0.765158188 0.770013796 0.778179778 0.783791216 0.789873840 0.793981342 0.796429650 0.801371990 0.816380525 0.824833808 0.826681490 0.831251360 0.834713457 0.854105887 0.858770668 0.875120270 0.878928850 0.900338393 0.901540263 0.907640842 0.923276205 0.929178757 0.933221731 0.942223662 1.063375023 1.135065768 1.317278533</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51812616" y3="-0.88696106" z3="1.41045499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.54419041" y3="-0.37701736" z3="1.29793323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19438865" y3="-0.20302785" z3="1.95235181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.93950221" y3="-1.03121763" z3="0.40101055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.35751055" y3="-2.22336122" z3="2.13283197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.76999865" y3="-2.90955771" z3="1.49704266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.34888384" y3="-2.69719921" z3="2.25937008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.66929269" y3="-2.13025224" z3="3.49648815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.65509841" y3="-1.70518515" z3="3.37261325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.53776614" y3="-3.14540108" z3="3.90886466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.43968555" y3="-1.29017551" z3="4.52719051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.46184516" y3="-1.6978084" z3="4.63437629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51467527" y3="-0.24195224" z3="4.19515836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.76613788" y3="-1.34937283" z3="5.86861293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02211908" y3="-0.36554145" z3="7.4273588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.28944354" y3="-1.04946229" z3="8.24972793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.81365569" y3="0.61789508" z3="7.88723654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.7530254" y3="-0.86127102" z3="6.72272649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54291201" y3="-0.2063163" z3="5.85706682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94710601" y3="-1.86975945" z3="6.31186294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.48249847" y3="-0.90699353" z3="7.62440526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69694219" y3="0.11094749" z3="8.00542901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.35711784" y3="-1.19202123" z3="7.009741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.37363655" y3="-1.87419547" z3="8.804894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.09233711" y3="-2.8749481" z3="8.42638625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.44758714" y3="-1.56027435" z3="9.47386924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.66515279" y3="-1.9755876" z3="9.61241162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.95529805" y3="-0.99198453" z3="10.02364552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.55687776" y3="-2.67468285" z3="10.45931224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.50122461" y3="-2.33351029" z3="8.98512205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84270024" y3="-2.47466078" z3="6.50543904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17993864" y3="-2.18888843" z3="7.52894866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19220909" y3="-0.23353611" z3="6.47846829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.22477524" y3="0.68544701" z3="5.88188099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-4.56573284" y3="3.56806548" z3="8.78435638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.51390572" y3="3.58746272" z3="9.35033736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.50449918" y3="4.50015887" z3="8.19734381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.7397054" y3="3.57698707" z3="9.51746288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.48423054" y3="2.3386594" z3="7.88252109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.31546973" y3="2.35926335" z3="7.15257123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-3.55313254" y3="2.38583707" z3="7.29169966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52960668" y3="1.03113034" z3="8.66713836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36960922" y3="1.06965137" z3="9.38971667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.62160186" y3="0.88846966" z3="9.27657581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79578886" y3="-0.23084572" z3="7.87314543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65655472" y3="-1.35111941" z3="8.45378917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.61615841" y3="-0.11654923" z3="7.12846188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" 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 a18" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 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 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" 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 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:-4.5181,-.887,1.4105;-3.5442,-.377,1.2979;-5.1944,-.203,1.9524;-4.9395,-1.0312,.401;-4.3575,-2.2234,2.1328;-3.77,-2.9096,1.497;-5.3489,-2.6972,2.2594;-3.6693,-2.1303,3.4965;-2.6551,-1.7052,3.3726;-3.5378,-3.1454,3.9089;-4.4397,-1.2902,4.5272;-5.4618,-1.6978,4.6344;-4.5147,-.242,4.1952;-3.7661,-1.3494,5.8686;-2.0221,-.3655,7.4274;-2.2894,-1.0495,8.2497;-1.8137,.6179,7.8872;-.753,-.8613,6.7227;-.5429,-.2063,5.8571;-.9471,-1.8698,6.3119;.4825,-.907,7.6244;.6969,.1109,8.0054;1.3571,-1.192,7.0097;.3736,-1.8742,8.8049;.0923,-2.8749,8.4264;-.4476,-1.5603,9.4739;1.6652,-1.9756,9.6124;1.9553,-.992,10.0236;1.5569,-2.6747,10.4593;2.5012,-2.3335,8.9851;-3.8427,-2.4747,6.5054;-4.1799,-2.1889,7.5289;-3.1922,-.2335,6.4785;-3.2248,.6854,5.8819;-4.5657,3.5681,8.7844;-5.5139,3.5875,9.3503;-4.5045,4.5002,8.1973;-3.7397,3.577,9.5175;-4.4842,2.3387,7.8825;-5.3155,2.3593,7.1526;-3.5531,2.3858,7.2917;-4.5296,1.0311,8.6671;-5.3696,1.0697,9.3897;-3.6216,.8885,9.2766;-4.7958,-.2308,7.8731;-4.6566,-1.3511,8.4538;-5.6162,-.1165,7.1285;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.264692202105</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">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-849.82214570 22.31913210 27.06564686 30.48996773 39.30457322 48.74485253 61.34014833 72.13993574 83.10057061 104.18343109 118.31469893 131.44139285 147.43536697 178.88449955 180.28047338 223.62494304 235.79659536 250.39518123 259.26332674 264.16500418 276.46105058 296.26025403 312.52950851 330.14873306 388.39317505 427.75250571 451.65826391 462.74248007 524.03172680 547.44452625 554.54367801 654.31361891 676.40104631 749.54675817 756.79280753 763.18328538 781.41845791 815.77692798 832.19665189 857.17113889 873.12925579 879.26813031 899.05199545 921.15830059 931.79739561 942.58227153 968.48427253 993.93304846 1000.75689970 1020.67875605 1025.17242271 1054.42966285 1068.11829480 1079.07420078 1103.11025449 1110.42470264 1115.38047164 1129.65378139 1132.89188790 1140.81101339 1147.98204674 1161.48615475 1165.06507981 1210.18475940 1223.94669881 1238.38388360 1262.86930588 1275.46793483 1285.57383429 1300.65331260 1305.90002336 1320.27617917 1328.52440949 1330.20270924 1333.15152899 1350.91932405 1351.79021901 1364.23434911 1385.68244583 1390.11583984 1409.77896090 1417.56368087 1418.54335655 1421.85411044 1430.59086480 1430.92706775 1435.79482896 1463.86352086 1474.25662589 1480.44735444 1485.04479078 1485.42670825 1487.87879442 1490.12971706 1490.70825041 1494.35244328 1494.52912522 1497.54614752 1498.42211031 1502.28092214 1503.54856891 1504.07670681 1534.32142610 1639.04853179 1678.90423174 1897.98780534 2963.68654531 3015.98442639 3022.96296259 3026.06120897 3029.13832162 3030.42419462 3030.43569891 3034.67777874 3037.39630929 3037.44431814 3038.38604345 3045.46781252 3045.91917669 3064.98172936 3080.71701688 3087.96443556 3091.69237529 3094.08622536 3100.14401413 3113.24243340 3117.34722727 3120.99657819 3122.25014122 3123.04013697 3124.48352144 3125.36133271 3128.97030227 3129.33203782 3176.73174131</array>
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                     </formula>
                     <property dictRef="cml:molmass">
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                        </atom>
                        <atom elementType="H" id="a10" x3="2.86593765" y3="-2.17459145" z3="-0.91369186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="2.59352604" y3="-0.14007537" z3="-0.26239804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="3.10621943" y3="0.31950647" z3="-1.12749551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="2.77409571" y3="0.48825061" z3="0.62486849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="1.12149901" y3="-0.1873758" z3="-0.55817501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.24232653" y3="-0.20152823" z3="0.36450747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69513091" y3="-0.19557921" z3="-0.64069593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.86556494" y3="0.45652272" z3="0.99746462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27212855" y3="-1.62053288" z3="0.94622124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.74874786" y3="-1.62123091" z3="1.92015765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69420424" y3="-2.28842229" z3="0.2802991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.68123084" y3="-2.18578552" z3="1.13741376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-3.24645226" y3="-1.53541403" z3="1.83376912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.60157982" y3="-3.16957194" z3="1.63724572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.4807397" y3="-2.35365127" z3="-0.15622098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-2.88394625" y3="-2.94666839" z3="-0.87460222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-3.63809328" y3="-1.36890814" z3="-0.63161921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.83419065" y3="-3.024732" z3="0.06332501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-5.46077797" y3="-2.4380491" z3="0.7590003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-5.39088592" y3="-3.12816789" z3="-0.88382319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.71382683" y3="-4.03451471" z3="0.49514484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="0.77832724" y3="-0.66215705" z3="-1.71337982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.06922209" y3="0.09488156" z3="-2.12207279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.15975102" y3="0.36037249" z3="0.29119065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.55484766" y3="0.78693095" z3="1.22041261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-1.51918549" y3="4.55463012" z3="1.40709257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-1.48418535" y3="5.39752449" z3="0.69431868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-1.18415213" y3="4.92953217" z3="2.3890969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.57497801" y3="4.24608738" z3="1.50684033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-0.65132058" y3="3.39154984" z3="0.93228359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="0.40079721" y3="3.72405823" z3="0.85045308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-0.66511253" y3="2.59564012" z3="1.69685974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.11069625" y3="2.82527986" z3="-0.40772678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-1.26679404" y3="3.65976269" z3="-1.12080423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-2.08771658" y3="2.32051242" z3="-0.32478142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.14174143" y3="1.9119833" z3="-1.12944506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.55463897" y3="1.27577278" z3="-2.14743241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="0.90462354" y3="2.29374728" z3="-1.12970158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" 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 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 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" 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 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 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 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" 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:5.1808,-.8614,1.3712;4.6851,-1.2229,2.2904;5.0033,.2259,1.2997;6.2672,-1.0076,1.4966;4.6664,-1.6067,.141;4.9701,-2.6667,.2074;5.155,-1.205,-.7663;3.1481,-1.5565,-.0441;2.6514,-2.0048,.8373;2.8659,-2.1746,-.9137;2.5935,-.1401,-.2624;3.1062,.3195,-1.1275;2.7741,.4883,.6249;1.1215,-.1874,-.5582;-1.2423,-.2015,.3645;-1.6951,-.1956,-.6407;-1.8656,.4565,.9975;-1.2721,-1.6205,.9462;-.7487,-1.6212,1.9202;-.6942,-2.2884,.2803;-2.6812,-2.1858,1.1374;-3.2465,-1.5354,1.8338;-2.6016,-3.1696,1.6372;-3.4807,-2.3537,-.1562;-2.8839,-2.9467,-.8746;-3.6381,-1.3689,-.6316;-4.8342,-3.0247,.0633;-5.4608,-2.438,.759;-5.3909,-3.1282,-.8838;-4.7138,-4.0345,.4951;.7783,-.6622,-1.7134;.0692,.0949,-2.1221;.1598,.3604,.2912;.5548,.7869,1.2204;-1.5192,4.5546,1.4071;-1.4842,5.3975,.6943;-1.1842,4.9295,2.3891;-2.575,4.2461,1.5068;-.6513,3.3915,.9323;.4008,3.7241,.8505;-.6651,2.5956,1.6969;-1.1107,2.8253,-.4077;-1.2668,3.6598,-1.1208;-2.0877,2.3205,-.3248;-.1417,1.912,-1.1294;-.5546,1.2758,-2.1474;.9046,2.2937,-1.1297;</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">-739.264692202105</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429135237484</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835556964621</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">0.447366348970</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451143087246</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813549114859</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">0.000054545710</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">0.000123788896</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.377848472977</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.886843729128</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">-739.264692202105</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429135237484</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.835556964621</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">0.447366348970</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451143087246</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813549114859</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">0.000054545710</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">0.000123788896</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.377848472977</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.886843729128</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.51812616" y3="-0.88696106" z3="1.41045499">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.54419041" y3="-0.37701736" z3="1.29793323">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-5.19438865" y3="-0.20302785" z3="1.95235181">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-4.93950221" y3="-1.03121763" z3="0.40101055">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.35751055" y3="-2.22336122" z3="2.13283197">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.76999865" y3="-2.90955771" z3="1.49704266">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-5.34888384" y3="-2.69719921" z3="2.25937008">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-3.66929269" y3="-2.13025224" z3="3.49648815">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.65509841" y3="-1.70518515" z3="3.37261325">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-3.53776614" y3="-3.14540108" z3="3.90886466">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.43968555" y3="-1.29017551" z3="4.52719051">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.46184516" y3="-1.6978084" z3="4.63437629">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.51467527" y3="-0.24195224" z3="4.19515836">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.76613788" y3="-1.34937283" z3="5.86861293">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.02211908" y3="-0.36554145" z3="7.4273588">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.28944354" y3="-1.04946229" z3="8.24972793">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-1.81365569" y3="0.61789508" z3="7.88723654">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.7530254" y3="-0.86127102" z3="6.72272649">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.54291201" y3="-0.2063163" z3="5.85706682">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.94710601" y3="-1.86975945" z3="6.31186294">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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