<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.0264023" y3="-0.56369626" z3="3.57004578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.216169" y3="0.31914254" z3="2.94757284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.6738226" y3="-1.37359581" z3="3.29445006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.17658176" y3="-0.29692193" z3="4.62178926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47843839" y3="-1.00027281" z3="3.3821138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.7032208" y3="-1.83311315" z3="4.06933146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.6094216" y3="-1.38747897" z3="2.35258806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51309869" y3="0.10419653" z3="3.63106074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51731755" y3="-0.33785968" z3="3.51647842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41032492" y3="0.88510028" z3="2.8504178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43144055" y3="0.76606357" z3="5.00420877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.21240905" y3="1.54936329" z3="5.10784721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.47234343" y3="1.29957625" z3="5.13230591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.66230735" y3="-0.18595339" z3="6.1771474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31432653" y3="-0.56928622" z3="8.65956019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.95096991" y3="-1.44766837" z3="8.45290928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.74863013" y3="-0.07230828" z3="9.55442492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89576791" y3="-1.03737924" z3="9.04119385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95556424" y3="-1.72131026" z3="9.91362429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3110483" y3="-0.15884648" z3="9.37860098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.12035183" y3="-1.72641151" z3="7.91555362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.90462072" y3="-1.95956366" z3="8.27117493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00879326" y3="-1.01148062" z3="7.07850737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77441659" y3="-3.00055725" z3="7.38049258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.7753945" y3="-2.74844355" z3="6.98794654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.91395502" y3="-3.71900447" z3="8.21341021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.04139478" y3="-3.65513892" z3="6.26839737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.05998719" y3="-3.92355341" z3="6.60976262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.44520924" y3="-4.57511384" z3="5.89754958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.14569263" y3="-2.96700857" z3="5.41031399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.20846943" y3="-1.29038133" z3="5.96050348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.37471577" y3="0.3416541" z3="7.46335642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.70382499" y3="1.21097397" z3="7.48710521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.75230699" y3="0.0587467" z3="7.83653511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.70952147" y3="-0.55526989" z3="6.91869703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.75390886" y3="0.52605356" z3="7.88609546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.65955373" y3="-0.63079659" z3="8.69623598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6386738" y3="1.10384304" z3="7.84225001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.76021065" y3="1.79518796" z3="6.99018358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.72164345" y3="1.7245495" z3="8.75645154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23502833" y3="0.49904744" z3="7.75382337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15750292" y3="-0.13419876" z3="6.85051245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04721811" y3="-0.16006224" z3="8.62086144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17353581" y3="1.59854714" z3="7.68924335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.24438383" y3="2.47893815" z3="6.82000006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.74058726" y3="1.85214766" z3="8.6952539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0264,-.5637,3.57;.2162,.3191,2.9476;.6738,-1.3736,3.2945;.1766,-.2969,4.6218;-1.4784,-1.0003,3.3821;-1.7032,-1.8331,4.0693;-1.6094,-1.3875,2.3526;-2.5131,.1042,3.6311;-3.5173,-.3379,3.5165;-2.4103,.8851,2.8504;-2.4314,.7661,5.0042;-3.2124,1.5494,5.1078;-1.4723,1.2996,5.1323;-2.6623,-.186,6.1771;-2.3143,-.5693,8.6596;-2.951,-1.4477,8.4529;-2.7486,-.0723,9.5544;-.8958,-1.0374,9.0412;-.9556,-1.7213,9.9136;-.311,-.1588,9.3786;-.1204,-1.7264,7.9156;.9046,-1.9596,8.2712;-.0088,-1.0115,7.0785;-.7744,-3.0006,7.3805;-1.7754,-2.7484,6.9879;-.914,-3.719,8.2134;.0414,-3.6551,6.2684;1.06,-3.9236,6.6098;-.4452,-4.5751,5.8975;.1457,-2.967,5.4103;-3.2085,-1.2904,5.9605;-2.3747,.3417,7.4634;-1.7038,1.211,7.4871;-7.7523,.0587,7.8365;-7.7095,-.5553,6.9187;-8.7539,.5261,7.8861;-7.6596,-.6308,8.6962;-6.6387,1.1038,7.8423;-6.7602,1.7952,6.9902;-6.7216,1.7245,8.7565;-5.235,.499,7.7538;-5.1575,-.1342,6.8505;-5.0472,-.1601,8.6209;-4.1735,1.5985,7.6892;-4.2444,2.4789,6.82;-3.7406,1.8521,8.6953;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730048495026</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">0.003345173781 0.000346456125 0.025431214687 0.008512180581</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="132">-0.009718277 0.000129581 0.000137100 0.000290725 0.000361795 0.000638416 0.000792405 0.000899375 0.001068353 0.001516415 0.001849737 0.002280237 0.002836768 0.003307124 0.003801854 0.004556103 0.005445716 0.005810402 0.005890194 0.007076225 0.008562418 0.010981873 0.014069485 0.015611711 0.018564757 0.020991848 0.022115531 0.023731716 0.026318591 0.027083482 0.029815575 0.031612975 0.032528408 0.033001787 0.040524227 0.040995678 0.042191926 0.044236998 0.045860326 0.049883712 0.050085581 0.050736728 0.050872650 0.051602802 0.052252735 0.053590749 0.057056320 0.058600123 0.060125659 0.064643466 0.067550289 0.073295571 0.075148510 0.075863172 0.077195593 0.077723683 0.079951037 0.080243512 0.082245600 0.087619690 0.093541283 0.098209196 0.100375478 0.106998258 0.109627290 0.111188658 0.112469121 0.113471225 0.114091431 0.120885683 0.132835274 0.133842750 0.141678586 0.144632917 0.149564632 0.151519723 0.158453646 0.165113435 0.171107502 0.173274992 0.175156143 0.183755285 0.186819299 0.203819525 0.212205949 0.214000704 0.216300038 0.239242134 0.249362066 0.258635186 0.304170537 0.310893414 0.349174770 0.367931694 0.400566526 0.458889384 0.511776983 0.528651678 0.554677510 0.596726857 0.607400697 0.647285823 0.683306525 0.735156092 0.737351032 0.759943197 0.762398482 0.763703785 0.774357624 0.782044688 0.783047670 0.786388884 0.790117960 0.794353032 0.799472401 0.810686741 0.818437547 0.825088551 0.847055839 0.853729582 0.855373400 0.859742331 0.877634343 0.886550520 0.901993702 0.915533324 0.917587987 0.918878852 0.922303101 0.974670501 1.357350308 1.433431071</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="-0.02878249" y3="-0.56190187" z3="3.57735396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.21278931" y3="0.31879443" z3="2.95138663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.67341763" y3="-1.37153577" z3="3.30580904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1721262" y3="-0.29042496" z3="4.62830822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47971773" y3="-1.00217821" z3="3.38949943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70437113" y3="-1.83150678" z3="4.0810905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.60838593" y3="-1.39541389" z3="2.36187755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51699687" y3="0.1014843" z3="3.63068431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51981546" y3="-0.3438624" z3="3.5169798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41446544" y3="0.87849695" z3="2.84594886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.43992224" y3="0.77035816" z3="5.0011219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.22523782" y3="1.54968005" z3="5.0965392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.4835105" y3="1.30937921" z3="5.12667337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.66527708" y3="-0.1811994" z3="6.17772327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30433773" y3="-0.56855336" z3="8.65720226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94662398" y3="-1.44281879" z3="8.45016322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.73840654" y3="-0.06720553" z3="9.55040468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.89030111" y3="-1.045446" z3="9.04484992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95830242" y3="-1.73098007" z3="9.91533526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.30210272" y3="-0.17084339" z3="9.38670682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.11384988" y3="-1.73564103" z3="7.92067643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.90661289" y3="-1.97982693" z3="8.28222849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00908425" y3="-1.01753594" z3="7.08790693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.77606471" y3="-3.00120374" z3="7.37503663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.77306741" y3="-2.73902697" z3="6.97824816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.92638667" y3="-3.72282452" z3="8.20350023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.04069672" y3="-3.65733256" z3="6.26445943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.05581932" y3="-3.93416363" z3="6.60976908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.45049728" y3="-4.57256803" z3="5.88778575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.15410231" y3="-2.96681328" z3="5.40938863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.22710319" y3="-1.28071742" z3="5.96232963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.35099104" y3="0.33526644" z3="7.4570223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.69057897" y3="1.21219348" z3="7.48130362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.74786456" y3="0.04742373" z3="7.8331573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69673971" y3="-0.56798542" z3="6.91674518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.75438818" y3="0.50422504" z3="7.88041606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.64848767" y3="-0.63908016" z3="8.69448943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.64587392" y3="1.10458855" z3="7.8384492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.77285467" y3="1.79161997" z3="6.98362517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.73803676" y3="1.72756982" z3="8.75028199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23570067" y3="0.51343742" z3="7.75607291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1472874" y3="-0.12249188" z3="6.8554191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.04278936" y3="-0.14083365" z3="8.62545738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1891243" y3="1.62397835" z3="7.69369578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25436411" y3="2.49930298" z3="6.82479452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.73000978" y3="1.86457293" z3="8.68997067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0288,-.5619,3.5774;.2128,.3188,2.9514;.6734,-1.3715,3.3058;.1721,-.2904,4.6283;-1.4797,-1.0022,3.3895;-1.7044,-1.8315,4.0811;-1.6084,-1.3954,2.3619;-2.517,.1015,3.6307;-3.5198,-.3439,3.517;-2.4145,.8785,2.8459;-2.4399,.7704,5.0011;-3.2252,1.5497,5.0965;-1.4835,1.3094,5.1267;-2.6653,-.1812,6.1777;-2.3043,-.5686,8.6572;-2.9466,-1.4428,8.4502;-2.7384,-.0672,9.5504;-.8903,-1.0454,9.0448;-.9583,-1.731,9.9153;-.3021,-.1708,9.3867;-.1138,-1.7356,7.9207;.9066,-1.9798,8.2822;.0091,-1.0175,7.0879;-.7761,-3.0012,7.375;-1.7731,-2.739,6.9782;-.9264,-3.7228,8.2035;.0407,-3.6573,6.2645;1.0558,-3.9342,6.6098;-.4505,-4.5726,5.8878;.1541,-2.9668,5.4094;-3.2271,-1.2807,5.9623;-2.351,.3353,7.457;-1.6906,1.2122,7.4813;-7.7479,.0474,7.8332;-7.6967,-.568,6.9167;-8.7544,.5042,7.8804;-7.6485,-.6391,8.6945;-6.6459,1.1046,7.8384;-6.7729,1.7916,6.9836;-6.738,1.7276,8.7503;-5.2357,.5134,7.7561;-5.1473,-.1225,6.8554;-5.0428,-.1408,8.6255;-4.1891,1.624,7.6937;-4.2544,2.4993,6.8248;-3.73,1.8646,8.69;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729945645750</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">0.001550816134 0.000228654271 0.022172493822 0.008511238147</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="132">-0.007864476 -0.000010318 0.000136304 0.000271179 0.000317856 0.000598973 0.000677784 0.000823178 0.001046290 0.001501010 0.001755417 0.002267975 0.002836603 0.003302922 0.003798662 0.004535599 0.005420564 0.005798000 0.005890214 0.006997462 0.008496339 0.010959644 0.014069481 0.015577294 0.018557789 0.020942220 0.022111009 0.023712722 0.026311283 0.027087506 0.029814622 0.031612678 0.032528434 0.032996630 0.040524217 0.040995466 0.042190104 0.044233471 0.045859890 0.049881190 0.050085105 0.050737492 0.050872164 0.051602630 0.052252573 0.053589715 0.057054470 0.058597905 0.060125772 0.064643365 0.067547345 0.073294692 0.075149962 0.075859320 0.077195586 0.077724205 0.079950772 0.080243275 0.082245814 0.087621862 0.093541939 0.098209166 0.100378212 0.107000237 0.109627342 0.111189244 0.112469090 0.113471676 0.114091426 0.120885568 0.132835478 0.133843406 0.141679156 0.144632762 0.149567017 0.151519695 0.158453591 0.165113620 0.171115393 0.173274968 0.175155996 0.183756603 0.186820762 0.203819940 0.212211027 0.214004340 0.216299800 0.239270104 0.249377130 0.258642976 0.304172298 0.310893466 0.349175466 0.367936969 0.400566737 0.458891050 0.511777441 0.528654570 0.554678792 0.596731746 0.607423813 0.647286311 0.683317000 0.735165379 0.737408741 0.759943407 0.762400349 0.763703797 0.774364587 0.782044927 0.783047977 0.786390038 0.790118239 0.794356152 0.799473874 0.810689746 0.818441002 0.825088658 0.847055630 0.853731514 0.855374003 0.859742298 0.877634448 0.886552782 0.901993761 0.915533177 0.917587838 0.918878918 0.922302983 0.974682570 1.357736671 1.433469368</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.03133202" y3="-0.55786652" z3="3.58806424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.20909386" y3="0.31963841" z3="2.95715035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.67441453" y3="-1.36688861" z3="3.32379858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1651951" y3="-0.27898482" z3="4.63796318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.48024642" y3="-1.00407208" z3="3.3987488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70427708" y3="-1.82971149" z3="4.09501855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.60495062" y3="-1.40442851" z3="2.37335366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5215325" y3="0.09783095" z3="3.63036484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52260006" y3="-0.35162243" z3="3.51756233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41980003" y3="0.87040406" z3="2.84110398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.44968307" y3="0.77450583" z3="4.99743583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.24094179" y3="1.54832439" z3="5.08773286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.49734608" y3="1.32119522" z3="5.12091177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.66927786" y3="-0.17464518" z3="6.17728061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29865186" y3="-0.56444656" z3="8.65423983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.9461282" y3="-1.43489379" z3="8.44729456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.73035649" y3="-0.06000094" z3="9.54696541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88836644" y3="-1.0499664" z3="9.04452419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.96336281" y3="-1.73667256" z3="9.91346383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.29588014" y3="-0.17963022" z3="9.3899685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.11204119" y3="-1.74272251" z3="7.92184078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.90391161" y3="-1.99785159" z3="8.28870764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02250485" y3="-1.0224467" z3="7.0927461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.78241742" y3="-2.99997375" z3="7.36693864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.77478856" y3="-2.72759635" z3="6.96506295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.94496382" y3="-3.72337114" z3="8.19159858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.03617486" y3="-3.65970991" z3="6.2597333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.04555845" y3="-3.94926072" z3="6.61195432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.46192223" y3="-4.56783131" z3="5.87469111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.16428749" y3="-2.96647427" z3="5.40873605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24086485" y3="-1.27071865" z3="5.96602123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33971084" y3="0.33734357" z3="7.45269661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67958533" y3="1.21419322" z3="7.47533181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.73715844" y3="0.03539757" z3="7.82816639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67480134" y3="-0.58410243" z3="6.91513762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.74853863" y3="0.48205255" z3="7.86818299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.63471908" y3="-0.64574143" z3="8.69336215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6456469" y3="1.10327099" z3="7.83373633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.77330326" y3="1.78335222" z3="6.97349286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.74930846" y3="1.731364" z3="8.74093778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.23065234" y3="0.52242557" z3="7.76409123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13284595" y3="-0.12130022" z3="6.86966306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03755112" y3="-0.12304253" z3="8.63996858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.19087179" y3="1.63805441" z3="7.69762375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25901622" y3="2.51067224" z3="6.82734286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.71966834" y3="1.87640464" z3="8.68717761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0313,-.5579,3.5881;.2091,.3196,2.9572;.6744,-1.3669,3.3238;.1652,-.279,4.638;-1.4802,-1.0041,3.3987;-1.7043,-1.8297,4.095;-1.605,-1.4044,2.3734;-2.5215,.0978,3.6304;-3.5226,-.3516,3.5176;-2.4198,.8704,2.8411;-2.4497,.7745,4.9974;-3.2409,1.5483,5.0877;-1.4973,1.3212,5.1209;-2.6693,-.1746,6.1773;-2.2987,-.5644,8.6542;-2.9461,-1.4349,8.4473;-2.7304,-.06,9.547;-.8884,-1.05,9.0445;-.9634,-1.7367,9.9135;-.2959,-.1796,9.39;-.112,-1.7427,7.9218;.9039,-1.9979,8.2887;.0225,-1.0224,7.0927;-.7824,-3,7.3669;-1.7748,-2.7276,6.9651;-.945,-3.7234,8.1916;.0362,-3.6597,6.2597;1.0456,-3.9493,6.612;-.4619,-4.5678,5.8747;.1643,-2.9665,5.4087;-3.2409,-1.2707,5.966;-2.3397,.3373,7.4527;-1.6796,1.2142,7.4753;-7.7372,.0354,7.8282;-7.6748,-.5841,6.9151;-8.7485,.4821,7.8682;-7.6347,-.6457,8.6934;-6.6456,1.1033,7.8337;-6.7733,1.7834,6.9735;-6.7493,1.7314,8.7409;-5.2307,.5224,7.7641;-5.1328,-.1213,6.8697;-5.0376,-.123,8.64;-4.1909,1.6381,7.6976;-4.259,2.5107,6.8273;-3.7197,1.8764,8.6872;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.729971562464</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">0.000516158018 0.000122097208 0.025225533638 0.008513858498</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="132">-0.008312986 0.000114097 0.000140002 0.000289745 0.000340023 0.000633061 0.000757618 0.000880311 0.001067599 0.001507769 0.001816638 0.002277535 0.002838032 0.003300786 0.003811143 0.004540196 0.005449747 0.005797983 0.005891164 0.007075256 0.008523069 0.010960578 0.014071203 0.015589412 0.018560244 0.020967471 0.022111192 0.023728296 0.026318205 0.027089858 0.029816315 0.031612993 0.032531822 0.033006201 0.040524219 0.040997272 0.042190405 0.044234518 0.045860146 0.049882918 0.050085039 0.050737633 0.050871672 0.051603421 0.052252763 0.053590935 0.057058527 0.058600294 0.060125667 0.064643284 0.067553644 0.073296077 0.075149371 0.075874846 0.077195546 0.077723194 0.079951514 0.080244711 0.082244486 0.087628871 0.093541724 0.098209154 0.100379728 0.107000115 0.109627493 0.111189107 0.112469557 0.113471612 0.114091496 0.120886241 0.132835362 0.133845190 0.141679111 0.144632835 0.149569894 0.151520171 0.158453895 0.165113531 0.171117590 0.173275146 0.175156129 0.183756551 0.186820641 0.203821001 0.212211570 0.214002187 0.216326483 0.239277403 0.249377922 0.258643220 0.304175147 0.310895871 0.349178029 0.367937409 0.400568575 0.458891292 0.511778949 0.528654958 0.554681572 0.596733068 0.607431541 0.647287361 0.683316843 0.735170952 0.737418491 0.759944952 0.762400335 0.763703806 0.774368788 0.782044947 0.783049759 0.786391426 0.790122671 0.794361293 0.799480561 0.810690955 0.818445461 0.825089046 0.847057989 0.853732248 0.855374099 0.859744112 0.877634273 0.886556942 0.901993657 0.915533114 0.917591176 0.918879902 0.922303051 0.974714113 1.357784635 1.433497089</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">4</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.03124559" y3="-0.55206975" z3="3.59900203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.20839283" y3="0.32258587" z3="2.96388115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.67834622" y3="-1.36015695" z3="3.34225766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.16019857" y3="-0.26631345" z3="4.64799662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47792179" y3="-1.00430793" z3="3.40697019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.70116258" y3="-1.82767096" z3="4.10620849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.5980692" y3="-1.40993598" z3="2.38314897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.52351731" y3="0.09514501" z3="3.63065158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52284512" y3="-0.35809267" z3="3.51778146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42249432" y3="0.8645295" z3="2.83826813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45654137" y3="0.77736386" z3="4.99519321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25219811" y3="1.54688359" z3="5.0828751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.50746884" y3="1.32963336" z3="5.11804125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.67327826" y3="-0.16916375" z3="6.17697154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29738752" y3="-0.55849796" z3="8.65283298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94819967" y3="-1.42683651" z3="8.44782315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.72510947" y3="-0.0522189" z3="9.54636907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88807056" y3="-1.0482144" z3="9.0397511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.9639118" y3="-1.73438225" z3="9.90882185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.29216276" y3="-0.17982969" z3="9.38394046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.11607794" y3="-1.74401148" z3="7.91602263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89815447" y3="-2.00536563" z3="8.28262709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.0228848" y3="-1.02377571" z3="7.08790499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.79338551" y3="-2.99657192" z3="7.35934036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.78276337" y3="-2.71748245" z3="6.95485207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.96369135" y3="-3.7185421" z3="8.18344858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.02455658" y3="-3.66244633" z3="6.25529407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02866614" y3="-3.96368438" z3="6.61273744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.48092447" y3="-4.56419319" z3="5.86504502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.1654145" y3="-2.96867984" z3="5.40677707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24957391" y3="-1.26339211" z3="5.96933844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33928313" y3="0.34307464" z3="7.45111615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67584266" y3="1.21758274" z3="7.47121174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.72525049" y3="0.02556226" z3="7.8225333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.65067395" y3="-0.60312821" z3="6.91651869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.73912034" y3="0.46758604" z3="7.84798649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62772084" y3="-0.64604483" z3="8.69582739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.63879472" y3="1.09817833" z3="7.8274692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.75988872" y3="1.76818024" z3="6.9583654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.75363085" y3="1.73592658" z3="8.72672274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.22174929" y3="0.52116504" z3="7.77782677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11535168" y3="-0.13668504" z3="6.89412172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03364103" y3="-0.11047579" z3="8.66519412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.18359125" y3="1.63837139" z3="7.7020025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25926816" y3="2.50907658" z3="6.82985625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70877499" y3="1.88178134" z3="8.68896205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0312,-.5521,3.599;.2084,.3226,2.9639;.6783,-1.3602,3.3423;.1602,-.2663,4.648;-1.4779,-1.0043,3.407;-1.7012,-1.8277,4.1062;-1.5981,-1.4099,2.3831;-2.5235,.0951,3.6307;-3.5228,-.3581,3.5178;-2.4225,.8645,2.8383;-2.4565,.7774,4.9952;-3.2522,1.5469,5.0829;-1.5075,1.3296,5.118;-2.6733,-.1692,6.177;-2.2974,-.5585,8.6528;-2.9482,-1.4268,8.4478;-2.7251,-.0522,9.5464;-.8881,-1.0482,9.0398;-.9639,-1.7344,9.9088;-.2922,-.1798,9.3839;-.1161,-1.744,7.916;.8982,-2.0054,8.2826;.0229,-1.0238,7.0879;-.7934,-2.9966,7.3593;-1.7828,-2.7175,6.9549;-.9637,-3.7185,8.1834;.0246,-3.6624,6.2553;1.0287,-3.9637,6.6127;-.4809,-4.5642,5.865;.1654,-2.9687,5.4068;-3.2496,-1.2634,5.9693;-2.3393,.3431,7.4511;-1.6758,1.2176,7.4712;-7.7253,.0256,7.8225;-7.6507,-.6031,6.9165;-8.7391,.4676,7.848;-7.6277,-.646,8.6958;-6.6388,1.0982,7.8275;-6.7599,1.7682,6.9584;-6.7536,1.7359,8.7267;-5.2217,.5212,7.7778;-5.1154,-.1367,6.8941;-5.0336,-.1105,8.6652;-4.1836,1.6384,7.702;-4.2593,2.5091,6.8299;-3.7088,1.8818,8.689;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730005627054</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">0.000570500714 0.000122969832 0.026401741536 0.008513263463</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="132">-0.008338415 0.000133693 0.000165618 0.000304869 0.000387534 0.000637747 0.000770834 0.000913365 0.001061550 0.001522191 0.001826205 0.002279257 0.002838242 0.003300968 0.003812289 0.004543257 0.005449005 0.005798098 0.005892710 0.007076704 0.008522579 0.010966924 0.014074561 0.015590926 0.018560098 0.020964448 0.022111496 0.023725559 0.026318716 0.027089554 0.029816102 0.031613041 0.032531301 0.033005607 0.040524280 0.040996969 0.042190394 0.044234788 0.045860416 0.049883051 0.050085294 0.050737457 0.050871853 0.051603145 0.052252849 0.053590742 0.057057698 0.058599921 0.060125528 0.064645782 0.067552897 0.073297751 0.075149115 0.075874696 0.077195526 0.077722502 0.079951263 0.080245164 0.082243789 0.087628834 0.093541943 0.098209257 0.100380182 0.107000241 0.109627581 0.111189070 0.112469501 0.113471619 0.114091425 0.120886081 0.132835495 0.133845213 0.141679093 0.144633505 0.149570852 0.151520124 0.158456243 0.165113466 0.171117950 0.173275164 0.175156111 0.183756753 0.186822950 0.203825994 0.212211787 0.214000257 0.216324492 0.239275965 0.249401475 0.258642656 0.304177031 0.310895183 0.349179262 0.367939657 0.400570993 0.458891366 0.511778975 0.528655904 0.554682296 0.596734063 0.607442301 0.647287425 0.683317325 0.735171937 0.737419438 0.759946912 0.762401527 0.763703784 0.774368935 0.782045117 0.783049915 0.786392049 0.790123137 0.794361032 0.799480392 0.810706948 0.818445139 0.825089195 0.847057979 0.853732649 0.855374063 0.859744221 0.877648759 0.886557056 0.901993568 0.915533125 0.917594728 0.918881716 0.922303230 0.974714474 1.357798012 1.433503953</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">5</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.02770448" y3="-0.54407157" z3="3.60929459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.21179703" y3="0.32949698" z3="2.97274844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.68557362" y3="-1.35056137" z3="3.35802791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1583299" y3="-0.25471938" z3="4.65819839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.47210598" y3="-1.00151348" z3="3.41263158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.69493057" y3="-1.82439452" z3="4.11249996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.58716362" y3="-1.40943748" z3="2.3892182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.52219336" y3="0.0947669" z3="3.63091961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51968058" y3="-0.36227278" z3="3.51703546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42219737" y3="0.86248908" z3="2.8368864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.46008823" y3="0.78033847" z3="4.99395786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.25999903" y3="1.54564851" z3="5.08096511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.5142197" y3="1.33804919" z3="5.11663765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.67310428" y3="-0.16473017" z3="6.17685108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2948629" y3="-0.55063774" z3="8.65294368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94875571" y3="-1.41770539" z3="8.45247716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.71661629" y3="-0.04215118" z3="9.54795081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.8848386" y3="-1.04351886" z3="9.03297088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95831243" y3="-1.72723006" z3="9.90417002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.28441078" y3="-0.17611607" z3="9.37181373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.12077577" y3="-1.74492898" z3="7.90721192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.89371727" y3="-2.01016912" z3="8.27022528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01843658" y3="-1.02701793" z3="7.07715551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.80605916" y3="-2.99534929" z3="7.35554188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.79434889" y3="-2.71140127" z3="6.95198799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.97923338" y3="-3.71381613" z3="8.18193581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.00610634" y3="-3.66932624" z3="6.25215127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.00723484" y3="-3.97939741" z3="6.60974178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.50732621" y3="-4.56659161" z3="5.86228254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.15340192" y3="-2.97757123" z3="5.40340186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24633336" y3="-1.26040839" z3="5.97160897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34156435" y3="0.35064586" z3="7.45092922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67676085" y3="1.22426138" z3="7.46870713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.71654176" y3="0.01535947" z3="7.82039049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63098584" y3="-0.62472874" z3="6.92328231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.73218171" y3="0.45418146" z3="7.83026724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.6252995" y3="-0.64482905" z3="8.70328957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.63346332" y3="1.09148683" z3="7.8216081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74875875" y3="1.75089114" z3="6.9435872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.7573091" y3="1.73957416" z3="8.7121408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21503766" y3="0.51734179" z3="7.78943908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10323504" y3="-0.1525965" z3="6.9157094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03162814" y3="-0.10149343" z3="8.6868676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17718776" y3="1.63505902" z3="7.70349871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.25979016" y3="2.50253413" z3="6.82767619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70356169" y3="1.88701723" z3="8.68905187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0277,-.5441,3.6093;.2118,.3295,2.9727;.6856,-1.3506,3.358;.1583,-.2547,4.6582;-1.4721,-1.0015,3.4126;-1.6949,-1.8244,4.1125;-1.5872,-1.4094,2.3892;-2.5222,.0948,3.6309;-3.5197,-.3623,3.517;-2.4222,.8625,2.8369;-2.4601,.7803,4.994;-3.26,1.5456,5.081;-1.5142,1.338,5.1166;-2.6731,-.1647,6.1769;-2.2949,-.5506,8.6529;-2.9488,-1.4177,8.4525;-2.7166,-.0422,9.548;-.8848,-1.0435,9.033;-.9583,-1.7272,9.9042;-.2844,-.1761,9.3718;-.1208,-1.7449,7.9072;.8937,-2.0102,8.2702;.0184,-1.027,7.0772;-.8061,-2.9953,7.3555;-1.7943,-2.7114,6.952;-.9792,-3.7138,8.1819;.0061,-3.6693,6.2522;1.0072,-3.9794,6.6097;-.5073,-4.5666,5.8623;.1534,-2.9776,5.4034;-3.2463,-1.2604,5.9716;-2.3416,.3506,7.4509;-1.6768,1.2243,7.4687;-7.7165,.0154,7.8204;-7.631,-.6247,6.9233;-8.7322,.4542,7.8303;-7.6253,-.6448,8.7033;-6.6335,1.0915,7.8216;-6.7488,1.7509,6.9436;-6.7573,1.7396,8.7121;-5.215,.5173,7.7894;-5.1032,-.1526,6.9157;-5.0316,-.1015,8.6869;-4.1772,1.6351,7.7035;-4.2598,2.5025,6.8277;-3.7036,1.887,8.6891;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730023647481</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">0.000638646608 0.000125021694 0.029028336303 0.008507402341</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="132">-0.008332662 0.000132954 0.000172033 0.000305734 0.000386541 0.000648634 0.000768858 0.000898895 0.001065720 0.001523129 0.001827674 0.002279279 0.002839302 0.003301212 0.003812300 0.004542689 0.005449221 0.005798345 0.005892624 0.007076752 0.008522205 0.010965803 0.014074361 0.015590945 0.018560057 0.020963857 0.022111465 0.023726300 0.026318697 0.027089411 0.029816034 0.031612974 0.032531358 0.033005489 0.040524261 0.040996836 0.042190442 0.044234379 0.045860560 0.049882490 0.050085161 0.050737353 0.050871827 0.051603342 0.052252952 0.053590407 0.057057189 0.058599708 0.060125435 0.064643896 0.067551192 0.073295665 0.075148860 0.075873222 0.077195494 0.077721687 0.079951016 0.080244687 0.082243136 0.087629455 0.093541862 0.098209223 0.100379852 0.107000208 0.109627581 0.111189068 0.112469177 0.113471556 0.114091360 0.120886220 0.132835377 0.133845487 0.141679087 0.144632760 0.149571060 0.151520242 0.158454791 0.165113411 0.171118054 0.173275294 0.175156270 0.183756189 0.186822415 0.203821438 0.212211721 0.213999300 0.216324032 0.239275976 0.249384631 0.258643626 0.304177776 0.310894698 0.349180223 0.367941268 0.400570603 0.458891409 0.511778925 0.528655651 0.554682521 0.596733917 0.607439809 0.647287398 0.683317196 0.735171765 0.737419503 0.759946866 0.762401482 0.763703793 0.774368779 0.782045102 0.783049970 0.786391877 0.790123112 0.794360863 0.799480434 0.810704341 0.818445147 0.825089169 0.847058231 0.853732570 0.855374105 0.859744260 0.877646627 0.886556870 0.901993467 0.915533095 0.917594444 0.918881928 0.922303226 0.974717991 1.357796000 1.433504565</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">6</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.02136599" y3="-0.53399614" z3="3.61534784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.21734572" y3="0.33780362" z3="2.97598354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.69479473" y3="-1.33951514" z3="3.36922515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1611735" y3="-0.23992434" z3="4.66356333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.46393509" y3="-0.9962603" z3="3.41669452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68561137" y3="-1.81853541" z3="4.11772698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.57566968" y3="-1.40661779" z3="2.39388695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51785902" y3="0.09714011" z3="3.63097506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51368803" y3="-0.36312409" z3="3.51574306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41859888" y3="0.86402865" z3="2.83607633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.46026747" y3="0.78451928" z3="4.99324375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26336482" y3="1.54663749" z3="5.07959967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51688119" y3="1.34606758" z3="5.11659862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.67146401" y3="-0.1596684" z3="6.17669857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29097737" y3="-0.54205435" z3="8.65338668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94821415" y3="-1.40775862" z3="8.45809284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.70616412" y3="-0.03095687" z3="9.54985661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.88012578" y3="-1.03839307" z3="9.02584494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.95030468" y3="-1.71843874" z3="9.90023646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.27446523" y3="-0.17172029" z3="9.35731122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.12582479" y3="-1.74713775" z3="7.8979843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88983257" y3="-2.01488748" z3="8.25589791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01138313" y3="-1.0330173" z3="7.06428237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.81954539" y3="-2.99682938" z3="7.35506119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.80747287" y3="-2.70921364" z3="6.95315267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.99392147" y3="-3.71021863" z3="8.18570296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.01473056" y3="-3.68075371" z3="6.25233053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98446406" y3="-3.99803972" z3="6.60905444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.53635455" y3="-4.57490796" z3="5.86614438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.13679509" y3="-2.99284864" z3="5.40107192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.24285974" y3="-1.2566538" z3="5.97269829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34218552" y3="0.35860156" z3="7.45086904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67780073" y3="1.23252908" z3="7.46705943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.7105226" y3="0.00356267" z3="7.82175583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.61764627" y3="-0.64593087" z3="6.93246891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.72752295" y3="0.43882375" z3="7.82097595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62239105" y3="-0.64664439" z3="8.71223518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6310629" y3="1.0833699" z3="7.81705347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74378289" y3="1.73303158" z3="6.93164329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76149997" y3="1.74049626" z3="8.69978719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.21086708" y3="0.51374641" z3="7.79764872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09422931" y3="-0.16621331" z3="6.93242157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02915981" y3="-0.09370874" z3="8.70311704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17521828" y3="1.63354314" z3="7.7023908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26390877" y3="2.49683881" z3="6.82240224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70229324" y3="1.89368522" z3="8.68658649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0214,-.534,3.6153;.2173,.3378,2.976;.6948,-1.3395,3.3692;.1612,-.2399,4.6636;-1.4639,-.9963,3.4167;-1.6856,-1.8185,4.1177;-1.5757,-1.4066,2.3939;-2.5179,.0971,3.631;-3.5137,-.3631,3.5157;-2.4186,.864,2.8361;-2.4603,.7845,4.9932;-3.2634,1.5466,5.0796;-1.5169,1.3461,5.1166;-2.6715,-.1597,6.1767;-2.291,-.5421,8.6534;-2.9482,-1.4078,8.4581;-2.7062,-.031,9.5499;-.8801,-1.0384,9.0258;-.9503,-1.7184,9.9002;-.2745,-.1717,9.3573;-.1258,-1.7471,7.898;.8898,-2.0149,8.2559;.0114,-1.033,7.0643;-.8195,-2.9968,7.3551;-1.8075,-2.7092,6.9532;-.9939,-3.7102,8.1857;-.0147,-3.6808,6.2523;.9845,-3.998,6.6091;-.5364,-4.5749,5.8661;.1368,-2.9928,5.4011;-3.2429,-1.2567,5.9727;-2.3422,.3586,7.4509;-1.6778,1.2325,7.4671;-7.7105,.0036,7.8218;-7.6176,-.6459,6.9325;-8.7275,.4388,7.821;-7.6224,-.6466,8.7122;-6.6311,1.0834,7.8171;-6.7438,1.733,6.9316;-6.7615,1.7405,8.6998;-5.2109,.5137,7.7976;-5.0942,-.1662,6.9324;-5.0292,-.0937,8.7031;-4.1752,1.6335,7.7024;-4.2639,2.4968,6.8224;-3.7023,1.8937,8.6866;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730033119574</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">0.000367793594 0.000056466901 0.027386052996 0.008522331217</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="132">-0.008340903 0.000139369 0.000150298 0.000306126 0.000374710 0.000648492 0.000782594 0.000910651 0.001066511 0.001524754 0.001829861 0.002279625 0.002841018 0.003301233 0.003812172 0.004543621 0.005449294 0.005798715 0.005893137 0.007078230 0.008522598 0.010965825 0.014074311 0.015591432 0.018559874 0.020964006 0.022111594 0.023726209 0.026318745 0.027089631 0.029816098 0.031612964 0.032531346 0.033006169 0.040524248 0.040996792 0.042190683 0.044234671 0.045860697 0.049882381 0.050085169 0.050736962 0.050871869 0.051603285 0.052252866 0.053589977 0.057057102 0.058599638 0.060125233 0.064643114 0.067551263 0.073294863 0.075148497 0.075873559 0.077195401 0.077720622 0.079950884 0.080244955 0.082242144 0.087629484 0.093541829 0.098209261 0.100379990 0.107000340 0.109627639 0.111189094 0.112469070 0.113471478 0.114091283 0.120886214 0.132835313 0.133845356 0.141679086 0.144632664 0.149570920 0.151519875 0.158454467 0.165113277 0.171118158 0.173275154 0.175156029 0.183755887 0.186822101 0.203815687 0.212212006 0.213998005 0.216324098 0.239276082 0.249364395 0.258643577 0.304177863 0.310894401 0.349179927 0.367940668 0.400570414 0.458891339 0.511778864 0.528655309 0.554682369 0.596733987 0.607438609 0.647287343 0.683317173 0.735171526 0.737419610 0.759946813 0.762401464 0.763703823 0.774368407 0.782045093 0.783049908 0.786391581 0.790123020 0.794360557 0.799480286 0.810702858 0.818445001 0.825089163 0.847058222 0.853732598 0.855374089 0.859744248 0.877644934 0.886556044 0.901993346 0.915533027 0.917594373 0.918881867 0.922302770 0.974718274 1.357796199 1.433504318</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">7</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.01679109" y3="-0.52541377" z3="3.61714383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.22216554" y3="0.34558948" z3="2.97691753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.6999597" y3="-1.33077684" z3="3.37279102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.16460749" y3="-0.22992175" z3="4.6649906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45885042" y3="-0.98867571" z3="3.41775085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.68045247" y3="-1.81089239" z3="4.11879805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.56958238" y3="-1.39925259" z3="2.39502206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51378569" y3="0.10374175" z3="3.63127381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50908221" y3="-0.35739365" z3="3.51532487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41466775" y3="0.87072741" z3="2.83647204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45786636" y3="0.79115262" z3="4.9935217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26256789" y3="1.55151976" z3="5.07992673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51567256" y3="1.35458309" z3="5.11713918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.66771783" y3="-0.15313175" z3="6.17696438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2868926" y3="-0.53434864" z3="8.65390511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94764221" y3="-1.39819464" z3="8.46246011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69627773" y3="-0.0211217" z3="9.55168871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87593953" y3="-1.03514049" z3="9.02021219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94396735" y3="-1.71173462" z3="9.89750984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26504936" y3="-0.1696385" z3="9.34511266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13056658" y3="-1.75119614" z3="7.89101249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88686597" y3="-2.01899337" z3="8.24366713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00257034" y3="-1.04175587" z3="7.05263286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83005474" y3="-3.00240984" z3="7.35926812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.81950853" y3="-2.71462276" z3="6.96181088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.00039409" y3="-3.7108448" z3="8.19482861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.0340777" y3="-3.69377798" z3="6.25484142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96703922" y3="-4.00954051" z3="6.60600069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.55902991" y3="-4.58964625" z3="5.8779928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.11155624" y3="-3.01165535" z3="5.39834043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23672453" y3="-1.25124728" z3="5.97302736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34080698" y3="0.36631925" z3="7.45139057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67731551" y3="1.24092779" z3="7.46742293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.70452335" y3="-0.00980131" z3="7.82355941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.60193745" y3="-0.67331692" z3="6.94497016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.72410118" y3="0.42019929" z3="7.80860171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61893795" y3="-0.64547122" z3="8.72524331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.63056642" y3="1.07562816" z3="7.80949861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74255452" y3="1.71313999" z3="6.91497152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76824311" y3="1.74401648" z3="8.68302425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20755416" y3="0.51230577" z3="7.80362011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08405035" y3="-0.17658816" z3="6.94619912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02767871" y3="-0.08439516" z3="8.71667738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17551179" y3="1.63512437" z3="7.70167665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.26912649" y3="2.49483908" z3="6.81843187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70266387" y3="1.90154188" z3="8.68425255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0168,-.5254,3.6171;.2222,.3456,2.9769;.7,-1.3308,3.3728;.1646,-.2299,4.665;-1.4589,-.9887,3.4178;-1.6805,-1.8109,4.1188;-1.5696,-1.3993,2.395;-2.5138,.1037,3.6313;-3.5091,-.3574,3.5153;-2.4147,.8707,2.8365;-2.4579,.7912,4.9935;-3.2626,1.5515,5.0799;-1.5157,1.3546,5.1171;-2.6677,-.1531,6.177;-2.2869,-.5343,8.6539;-2.9476,-1.3982,8.4625;-2.6963,-.0211,9.5517;-.8759,-1.0351,9.0202;-.944,-1.7117,9.8975;-.265,-.1696,9.3451;-.1306,-1.7512,7.891;.8869,-2.019,8.2437;.0026,-1.0418,7.0526;-.8301,-3.0024,7.3593;-1.8195,-2.7146,6.9618;-1.0004,-3.7108,8.1948;-.0341,-3.6938,6.2548;.967,-4.0095,6.606;-.559,-4.5896,5.878;.1116,-3.0117,5.3983;-3.2367,-1.2512,5.973;-2.3408,.3663,7.4514;-1.6773,1.2409,7.4674;-7.7045,-.0098,7.8236;-7.6019,-.6733,6.945;-8.7241,.4202,7.8086;-7.6189,-.6455,8.7252;-6.6306,1.0756,7.8095;-6.7426,1.7131,6.915;-6.7682,1.744,8.683;-5.2076,.5123,7.8036;-5.0841,-.1766,6.9462;-5.0277,-.0844,8.7167;-4.1755,1.6351,7.7017;-4.2691,2.4948,6.8184;-3.7027,1.9015,8.6843;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730035309393</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">0.000998363376 0.000164830600 0.029121171196 0.008522173758</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="132">-0.008338969 -0.000008087 0.000161784 0.000346208 0.000446351 0.000652821 0.000792510 0.000932003 0.001069221 0.001525511 0.001832618 0.002280332 0.002851718 0.003301369 0.003812740 0.004543401 0.005450382 0.005799216 0.005893266 0.007082694 0.008522799 0.010965979 0.014074919 0.015591110 0.018559731 0.020963817 0.022111553 0.023726207 0.026318666 0.027089573 0.029816091 0.031612981 0.032531481 0.033006079 0.040524260 0.040997066 0.042190651 0.044234464 0.045860769 0.049882233 0.050085115 0.050736443 0.050871829 0.051603327 0.052252857 0.053589490 0.057057291 0.058599600 0.060125014 0.064642907 0.067551391 0.073294463 0.075148098 0.075873930 0.077195338 0.077720415 0.079952238 0.080244805 0.082241756 0.087628886 0.093541944 0.098209275 0.100379887 0.107000270 0.109627636 0.111189181 0.112469153 0.113471377 0.114091253 0.120886424 0.132835513 0.133845297 0.141679179 0.144633103 0.149570852 0.151519696 0.158454530 0.165113358 0.171118231 0.173275130 0.175158482 0.183756140 0.186823340 0.203820170 0.212222612 0.213998716 0.216326019 0.239275161 0.249385680 0.258644115 0.304182782 0.310895267 0.349182090 0.367953305 0.400570946 0.458892010 0.511781731 0.528658998 0.554684875 0.596735060 0.607439772 0.647287328 0.683317124 0.735171393 0.737419664 0.759950541 0.762402001 0.763704037 0.774375887 0.782045177 0.783050015 0.786391496 0.790123885 0.794364248 0.799481034 0.810708244 0.818445736 0.825089175 0.847058333 0.853732631 0.855374207 0.859744254 0.877649607 0.886559782 0.901993304 0.915533449 0.917594359 0.918881797 0.922302647 0.974718904 1.357795887 1.433504096</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">8</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.00906374" y3="-0.51461956" z3="3.62400795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.2291395" y3="0.35488374" z3="2.9813413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.71176818" y3="-1.31854526" z3="3.38564219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.16711809" y3="-0.2142322" z3="4.6716539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.44884724" y3="-0.98381032" z3="3.42052348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.66960897" y3="-1.80526735" z3="4.12280197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.55464479" y3="-1.39738707" z3="2.39824323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.5088681" y3="0.10529606" z3="3.62822246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50212097" y3="-0.36002244" z3="3.51034798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41051012" y3="0.87097912" z3="2.83198972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45911248" y3="0.79585338" z3="4.98939557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26796639" y3="1.55248269" z3="5.07324779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51994307" y3="1.36443447" z3="5.11389435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.6663835" y3="-0.14759117" z3="6.17396195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28229353" y3="-0.52512307" z3="8.65147575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.9453048" y3="-1.38825135" z3="8.46480744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68689857" y3="-0.00920555" z3="9.54986858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87095383" y3="-1.02816843" z3="9.01261117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93630517" y3="-1.69938498" z3="9.89423785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25544975" y3="-0.16273869" z3="9.32892775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13450727" y3="-1.75371866" z3="7.88343542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88388131" y3="-2.02374881" z3="8.23208033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00303283" y3="-1.04958047" z3="7.04021493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.84262775" y3="-3.00509355" z3="7.36280694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.83170075" y3="-2.71378277" z3="6.96623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.0146618" y3="-3.70704681" z3="8.20395476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.05406255" y3="-3.70896737" z3="6.2606754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94573841" y3="-4.03205123" z3="6.61176347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.58815108" y3="-4.60269703" z3="5.88970774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.095831" y3="-3.03185453" z3="5.39994653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23369158" y3="-1.24677645" z3="5.97138432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.33979101" y3="0.37391186" z3="7.44782765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67765234" y3="1.24962626" z3="7.4622863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.69981532" y3="-0.02088417" z3="7.8264629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.60113853" y3="-0.67340491" z3="6.9423126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.71975582" y3="0.40449" z3="7.82327545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60753012" y3="-0.66480211" z3="8.71926173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.62915455" y3="1.06734475" z3="7.81532068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74466945" y3="1.70882459" z3="6.92571208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76672846" y3="1.72917252" z3="8.6918527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2051299" y3="0.5099251" z3="7.80266718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0826733" y3="-0.17590828" z3="6.94426805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02085245" y3="-0.08770003" z3="8.71306302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17664565" y3="1.63583972" z3="7.69854977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27476299" y3="2.49486177" z3="6.81494449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70443477" y3="1.90489481" z3="8.68068141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0091,-.5146,3.624;.2291,.3549,2.9813;.7118,-1.3185,3.3856;.1671,-.2142,4.6717;-1.4488,-.9838,3.4205;-1.6696,-1.8053,4.1228;-1.5546,-1.3974,2.3982;-2.5089,.1053,3.6282;-3.5021,-.36,3.5103;-2.4105,.871,2.832;-2.4591,.7959,4.9894;-3.268,1.5525,5.0732;-1.5199,1.3644,5.1139;-2.6664,-.1476,6.174;-2.2823,-.5251,8.6515;-2.9453,-1.3883,8.4648;-2.6869,-.0092,9.5499;-.871,-1.0282,9.0126;-.9363,-1.6994,9.8942;-.2554,-.1627,9.3289;-.1345,-1.7537,7.8834;.8839,-2.0237,8.2321;-.003,-1.0496,7.0402;-.8426,-3.0051,7.3628;-1.8317,-2.7138,6.9662;-1.0147,-3.707,8.204;-.0541,-3.709,6.2607;.9457,-4.0321,6.6118;-.5882,-4.6027,5.8897;.0958,-3.0319,5.3999;-3.2337,-1.2468,5.9714;-2.3398,.3739,7.4478;-1.6777,1.2496,7.4623;-7.6998,-.0209,7.8265;-7.6011,-.6734,6.9423;-8.7198,.4045,7.8233;-7.6075,-.6648,8.7193;-6.6292,1.0673,7.8153;-6.7447,1.7088,6.9257;-6.7667,1.7292,8.6919;-5.2051,.5099,7.8027;-5.0827,-.1759,6.9443;-5.0209,-.0877,8.7131;-4.1766,1.6358,7.6985;-4.2748,2.4949,6.8149;-3.7044,1.9049,8.6807;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730026103291</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">0.002229801364 0.000372635480 0.028479514603 0.008501572616</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="132">-0.008343538 -0.000296799 0.000161899 0.000356480 0.000558159 0.000669948 0.000837136 0.001019429 0.001145680 0.001538891 0.001832386 0.002280619 0.002928021 0.003301428 0.003813189 0.004544653 0.005454851 0.005800149 0.005894425 0.007085020 0.008523138 0.010966937 0.014081889 0.015590981 0.018559599 0.020963452 0.022111614 0.023726660 0.026322072 0.027089611 0.029816289 0.031613043 0.032531504 0.033006107 0.040524194 0.040997521 0.042190664 0.044234861 0.045860871 0.049882453 0.050085068 0.050735928 0.050871808 0.051603250 0.052252524 0.053589845 0.057061629 0.058599778 0.060124900 0.064660407 0.067552677 0.073297187 0.075152394 0.075875064 0.077195380 0.077737460 0.079958747 0.080249149 0.082249911 0.087628654 0.093542331 0.098209325 0.100380383 0.107000235 0.109627644 0.111189192 0.112471961 0.113471402 0.114091490 0.120886448 0.132835465 0.133845909 0.141679677 0.144643239 0.149573211 0.151519933 0.158457940 0.165113389 0.171128589 0.173275420 0.175166562 0.183757393 0.186827761 0.203986219 0.212304834 0.213999133 0.216338742 0.239274485 0.249931550 0.258646726 0.304205023 0.310895763 0.349191728 0.368079918 0.400571371 0.458893033 0.511801736 0.528711946 0.554689029 0.596738238 0.607491941 0.647287293 0.683317840 0.735172698 0.737420306 0.759955142 0.762402241 0.763704821 0.774470729 0.782045273 0.783051539 0.786392857 0.790131112 0.794370796 0.799486671 0.810838561 0.818446487 0.825089680 0.847058521 0.853734597 0.855375154 0.859744388 0.877836167 0.886575599 0.901993338 0.915533234 0.917595332 0.918884322 0.922303167 0.974719010 1.357796147 1.433504089</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">9</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.00123517" y3="-0.50365116" z3="3.62687979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.2371483" y3="0.3665756" z3="2.98547907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.7213968" y3="-1.30594148" z3="3.38978181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.17189251" y3="-0.20385166" z3="4.67486703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.43955748" y3="-0.97535835" z3="3.41969732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.66051915" y3="-1.79779001" z3="4.120692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.54197318" y3="-1.3881833" z3="2.39698484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50219644" y3="0.11117493" z3="3.62569659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.49415035" y3="-0.35599101" z3="3.50501868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40331519" y3="0.87762107" z3="2.83039725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45717512" y3="0.8005742" z3="4.98735578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26778569" y3="1.55510357" z3="5.07057162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51966069" y3="1.37092381" z3="5.11420849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.6651713" y3="-0.14349202" z3="6.17097226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28151043" y3="-0.52067824" z3="8.6487932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94613386" y3="-1.38300902" z3="8.46474419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68215687" y3="-0.00402872" z3="9.54832487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.86957739" y3="-1.02544135" z3="9.00491005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93176975" y3="-1.69279544" z3="9.88971575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25074982" y3="-0.16002868" z3="9.31437925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.14049669" y3="-1.75748885" z3="7.87541173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.87962912" y3="-2.02594227" z3="8.2196752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01362219" y3="-1.05844348" z3="7.02725386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.85199101" y3="-3.0114189" z3="7.36639225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.84217616" y3="-2.72166834" z3="6.97226146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.02040448" y3="-3.70734745" z3="8.21303999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.0695192" y3="-3.72294021" z3="6.26525814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93258512" y3="-4.03970108" z3="6.61264478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.6030037" y3="-4.62088057" z3="5.90566094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.07277921" y3="-3.0537815" z3="5.39764045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23038127" y3="-1.2434402" z3="5.96743778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34188089" y3="0.37896695" z3="7.44562876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67966861" y3="1.25458199" z3="7.46019405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.69620113" y3="-0.02985985" z3="7.83585395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.58746695" y3="-0.70188443" z3="6.96335428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.7193626" y3="0.39242238" z3="7.8157051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.60589976" y3="-0.65617132" z3="8.74457603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.63013492" y3="1.06321441" z3="7.81213902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.7473952" y3="1.69305231" z3="6.91244924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.77152486" y3="1.73757748" z3="8.68081528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2038994" y3="0.50846126" z3="7.80892462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.07773674" y3="-0.18697651" z3="6.95680048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.01981029" y3="-0.07972257" z3="8.72708535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17737006" y3="1.63573526" z3="7.69633789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.28033612" y3="2.4909781" z3="6.80911845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70447978" y3="1.91140086" z3="8.67675933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0012,-.5037,3.6269;.2371,.3666,2.9855;.7214,-1.3059,3.3898;.1719,-.2039,4.6749;-1.4396,-.9754,3.4197;-1.6605,-1.7978,4.1207;-1.542,-1.3882,2.397;-2.5022,.1112,3.6257;-3.4942,-.356,3.505;-2.4033,.8776,2.8304;-2.4572,.8006,4.9874;-3.2678,1.5551,5.0706;-1.5197,1.3709,5.1142;-2.6652,-.1435,6.171;-2.2815,-.5207,8.6488;-2.9461,-1.383,8.4647;-2.6822,-.004,9.5483;-.8696,-1.0254,9.0049;-.9318,-1.6928,9.8897;-.2507,-.16,9.3144;-.1405,-1.7575,7.8754;.8796,-2.0259,8.2197;-.0136,-1.0584,7.0273;-.852,-3.0114,7.3664;-1.8422,-2.7217,6.9723;-1.0204,-3.7073,8.213;-.0695,-3.7229,6.2653;.9326,-4.0397,6.6126;-.603,-4.6209,5.9057;.0728,-3.0538,5.3976;-3.2304,-1.2434,5.9674;-2.3419,.379,7.4456;-1.6797,1.2546,7.4602;-7.6962,-.0299,7.8359;-7.5875,-.7019,6.9634;-8.7194,.3924,7.8157;-7.6059,-.6562,8.7446;-6.6301,1.0632,7.8121;-6.7474,1.6931,6.9124;-6.7715,1.7376,8.6808;-5.2039,.5085,7.8089;-5.0777,-.187,6.9568;-5.0198,-.0797,8.7271;-4.1774,1.6357,7.6963;-4.2803,2.491,6.8091;-3.7045,1.9114,8.6768;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730025199847</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">0.001806703966 0.000315389286 0.023546690392 0.008537039658</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="132">-0.008354374 -0.000153516 0.000161801 0.000356743 0.000565757 0.000673770 0.000849677 0.001016969 0.001175650 0.001544454 0.001832925 0.002281027 0.003079362 0.003308146 0.003817684 0.004547681 0.005466388 0.005801323 0.005895528 0.007089910 0.008525489 0.010968073 0.014097161 0.015592235 0.018560503 0.020963658 0.022112118 0.023727101 0.026328717 0.027089820 0.029816567 0.031613110 0.032531521 0.033006080 0.040524235 0.040999092 0.042190946 0.044234830 0.045861818 0.049882169 0.050085043 0.050735429 0.050872509 0.051603240 0.052252748 0.053589149 0.057063096 0.058601157 0.060124747 0.064673441 0.067553362 0.073297866 0.075159709 0.075877244 0.077195349 0.077750496 0.079964349 0.080250712 0.082261650 0.087628681 0.093543239 0.098209447 0.100381268 0.107000397 0.109627677 0.111189658 0.112475528 0.113471359 0.114091404 0.120886832 0.132835870 0.133845810 0.141679921 0.144661155 0.149572528 0.151521155 0.158459399 0.165113463 0.171139617 0.173275708 0.175191740 0.183757776 0.186833172 0.204162192 0.212392939 0.214001223 0.216338223 0.239282477 0.250594049 0.258649136 0.304215765 0.310896173 0.349202019 0.368263002 0.400572237 0.458895147 0.511835100 0.528922292 0.554693757 0.596742838 0.607535859 0.647287315 0.683317828 0.735174400 0.737422742 0.759962062 0.762402551 0.763705803 0.774569847 0.782046637 0.783051667 0.786392819 0.790136544 0.794381577 0.799489553 0.810953597 0.818446754 0.825090085 0.847058532 0.853739554 0.855375187 0.859746536 0.878146911 0.886606301 0.901993419 0.915534402 0.917597341 0.918887257 0.922310980 0.974721546 1.357796884 1.433510414</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">10</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.00986685" y3="-0.51554207" z3="3.62191968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.22857606" y3="0.35488105" z3="2.98070398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.70991061" y3="-1.31944179" z3="3.38140428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.16751393" y3="-0.21741706" z3="4.66975914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45007355" y3="-0.98324111" z3="3.41899935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67115142" y3="-1.80534169" z3="4.12037888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.55682221" y3="-1.39537079" z3="2.3964179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.50889513" y3="0.10632518" z3="3.62854899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50254206" y3="-0.35790984" z3="3.51056707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41007862" y3="0.87280535" z3="2.8332198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45814641" y3="0.7951602" z3="4.9903245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.2657646" y3="1.55271092" z3="5.07501777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51823293" y3="1.3620733" z3="5.11527967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.66688918" y3="-0.1488226" z3="6.17408376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28408249" y3="-0.5278809" z3="8.65143676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.94642384" y3="-1.3911771" z3="8.46350045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.68962725" y3="-0.01301376" z3="9.54989904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87268795" y3="-1.03021498" z3="9.01328128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.93803914" y3="-1.70241566" z3="9.89411091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.25829272" y3="-0.16467505" z3="9.33099672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13469745" y3="-1.7537488" z3="7.88415443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88380709" y3="-2.02229046" z3="8.23322761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.00398945" y3="-1.04900898" z3="7.0414044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.84012772" y3="-3.00587016" z3="7.36254339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.82966646" y3="-2.71657171" z3="6.96616884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.01039851" y3="-3.70858644" z3="8.20311093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.05019591" y3="-3.70693043" z3="6.26005048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95089185" y3="-4.02488549" z3="6.6102937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.58018601" y3="-4.60293659" z3="5.89020292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.09560218" y3="-3.03023481" z3="5.39885367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23450113" y3="-1.24766715" z3="5.97062697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34107694" y3="0.37208655" z3="7.44845899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67814921" y3="1.24715473" z3="7.46354514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.70071747" y3="-0.01862173" z3="7.82804374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.59748889" y3="-0.68115046" z3="6.94927586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.72147387" y3="0.40785863" z3="7.81522448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61170771" y3="-0.65426818" z3="8.7290606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.63000986" y3="1.06973655" z3="7.81233831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74454705" y3="1.70642293" z3="6.91784638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76874237" y3="1.73772608" z3="8.68560972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2057966" y3="0.51041807" z3="7.80506297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08192124" y3="-0.17957166" z3="6.94880819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02337998" y3="-0.08413146" z3="8.71890032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17627758" y3="1.63528326" z3="7.69928645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27405039" y3="2.49357877" z3="6.81485586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70355239" y3="1.9051735" z3="8.68108395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0099,-.5155,3.6219;.2286,.3549,2.9807;.7099,-1.3194,3.3814;.1675,-.2174,4.6698;-1.4501,-.9832,3.419;-1.6712,-1.8053,4.1204;-1.5568,-1.3954,2.3964;-2.5089,.1063,3.6285;-3.5025,-.3579,3.5106;-2.4101,.8728,2.8332;-2.4581,.7952,4.9903;-3.2658,1.5527,5.075;-1.5182,1.3621,5.1153;-2.6669,-.1488,6.1741;-2.2841,-.5279,8.6514;-2.9464,-1.3912,8.4635;-2.6896,-.013,9.5499;-.8727,-1.0302,9.0133;-.938,-1.7024,9.8941;-.2583,-.1647,9.331;-.1347,-1.7537,7.8842;.8838,-2.0223,8.2332;-.004,-1.049,7.0414;-.8401,-3.0059,7.3625;-1.8297,-2.7166,6.9662;-1.0104,-3.7086,8.2031;-.0502,-3.7069,6.2601;.9509,-4.0249,6.6103;-.5802,-4.6029,5.8902;.0956,-3.0302,5.3989;-3.2345,-1.2477,5.9706;-2.3411,.3721,7.4485;-1.6781,1.2472,7.4635;-7.7007,-.0186,7.828;-7.5975,-.6812,6.9493;-8.7215,.4079,7.8152;-7.6117,-.6543,8.7291;-6.63,1.0697,7.8123;-6.7445,1.7064,6.9178;-6.7687,1.7377,8.6856;-5.2058,.5104,7.8051;-5.0819,-.1796,6.9488;-5.0234,-.0841,8.7189;-4.1763,1.6353,7.6993;-4.2741,2.4936,6.8149;-3.7036,1.9052,8.6811;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730035536458</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">0.000374945746 0.000068127508 0.024406023875 0.008532007457</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="132">-0.008369734 0.000056527 0.000132897 0.000195681 0.000368727 0.000651397 0.000755778 0.000914885 0.001076138 0.001538869 0.001834819 0.002281372 0.003064032 0.003312051 0.003820282 0.004548788 0.005475643 0.005802448 0.005895872 0.007092814 0.008527266 0.010969024 0.014111988 0.015595024 0.018560976 0.020964061 0.022112273 0.023728081 0.026336584 0.027089999 0.029816776 0.031613339 0.032531529 0.033006201 0.040524596 0.041000501 0.042191245 0.044235808 0.045862638 0.049882122 0.050085108 0.050736327 0.050873077 0.051603310 0.052254152 0.053593128 0.057065959 0.058602730 0.060124810 0.064693877 0.067553609 0.073299689 0.075166094 0.075878699 0.077195533 0.077764191 0.079970079 0.080256638 0.082271033 0.087628911 0.093544062 0.098209576 0.100381820 0.107000635 0.109627675 0.111189985 0.112479529 0.113473344 0.114091296 0.120887080 0.132836240 0.133845415 0.141680507 0.144678036 0.149573458 0.151523820 0.158461482 0.165113672 0.171152906 0.173276824 0.175208197 0.183758784 0.186840552 0.204291931 0.212470545 0.214005326 0.216348618 0.239289559 0.251121692 0.258649853 0.304231512 0.310897843 0.349209828 0.368389112 0.400572305 0.458897620 0.511862416 0.529040134 0.554698643 0.596746969 0.607566300 0.647287380 0.683318194 0.735176684 0.737423875 0.759967134 0.762402810 0.763706518 0.774623383 0.782047214 0.783052178 0.786392810 0.790141078 0.794390826 0.799491800 0.811029161 0.818447251 0.825090747 0.847058587 0.853742976 0.855375079 0.859747409 0.878331239 0.886625627 0.901993748 0.915535237 0.917599331 0.918888879 0.922314869 0.974724175 1.357798514 1.433513554</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">11</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.01417223" y3="-0.521837" z3="3.61495807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.22343431" y3="0.34942637" z3="2.97443838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.70344972" y3="-1.32660007" z3="3.37044242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.16732995" y3="-0.22583039" z3="4.66284406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45594984" y3="-0.98656088" z3="3.41617367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.6765228" y3="-1.80905671" z3="4.11733002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.56682779" y3="-1.39735266" z3="2.39342765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51169532" y3="0.10509123" z3="3.63018421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50674692" y3="-0.35653786" z3="3.51366284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41281315" y3="0.87284491" z3="2.83604643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45661907" y3="0.7913575" z3="4.99309129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26152616" y3="1.55167259" z3="5.07927468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51442257" y3="1.35462951" z3="5.11813179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.66809765" y3="-0.15370183" z3="6.17561949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28938501" y3="-0.53671267" z3="8.65280953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.95051851" y3="-1.40000421" z3="8.46010941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69967472" y3="-0.02353091" z3="9.55019505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87925685" y3="-1.03835634" z3="9.0210796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94906794" y3="-1.71640176" z3="9.89714121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26886973" y3="-0.17350989" z3="9.34853014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13193686" y3="-1.75256572" z3="7.89215477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88501024" y3="-2.02099756" z3="8.24617359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00240584" y3="-1.04166728" z3="7.05502671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83086223" y3="-3.00298334" z3="7.35740037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.81970744" y3="-2.71421436" z3="6.95834009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.00313681" y3="-3.71276598" z3="8.19182345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.03270655" y3="-3.69324206" z3="6.25387623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96798585" y3="-4.0110777" z3="6.60728063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.55840359" y3="-4.58832363" z3="5.8743603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.11581682" y3="-3.00918058" z3="5.39848909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23928063" y3="-1.25069323" z3="5.97067116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34068464" y3="0.36423013" z3="7.45040189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67643215" y3="1.2382546" z3="7.46748119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.7054114" y3="-0.00896291" z3="7.83383379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.60425277" y3="-0.68629624" z3="6.96675618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.72325162" y3="0.42263175" z3="7.81146372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.62240351" y3="-0.62986215" z3="8.74580564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6304686" y3="1.0748426" z3="7.80221702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74064791" y3="1.69795178" z3="6.89703288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76841277" y3="1.75791787" z3="8.66429827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20774092" y3="0.51119899" z3="7.80788809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08051812" y3="-0.18597041" z3="6.95766263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.03167418" y3="-0.07620654" z3="8.72787229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1763563" y3="1.63429906" z3="7.69992218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27196719" y3="2.49083985" z3="6.81387958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70097908" y3="1.90427035" z3="8.68028658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0142,-.5218,3.615;.2234,.3494,2.9744;.7034,-1.3266,3.3704;.1673,-.2258,4.6628;-1.4559,-.9866,3.4162;-1.6765,-1.8091,4.1173;-1.5668,-1.3974,2.3934;-2.5117,.1051,3.6302;-3.5067,-.3565,3.5137;-2.4128,.8728,2.836;-2.4566,.7914,4.9931;-3.2615,1.5517,5.0793;-1.5144,1.3546,5.1181;-2.6681,-.1537,6.1756;-2.2894,-.5367,8.6528;-2.9505,-1.4,8.4601;-2.6997,-.0235,9.5502;-.8793,-1.0384,9.0211;-.9491,-1.7164,9.8971;-.2689,-.1735,9.3485;-.1319,-1.7526,7.8922;.885,-2.021,8.2462;.0024,-1.0417,7.055;-.8309,-3.003,7.3574;-1.8197,-2.7142,6.9583;-1.0031,-3.7128,8.1918;-.0327,-3.6932,6.2539;.968,-4.0111,6.6073;-.5584,-4.5883,5.8744;.1158,-3.0092,5.3985;-3.2393,-1.2507,5.9707;-2.3407,.3642,7.4504;-1.6764,1.2383,7.4675;-7.7054,-.009,7.8338;-7.6043,-.6863,6.9668;-8.7233,.4226,7.8115;-7.6224,-.6299,8.7458;-6.6305,1.0748,7.8022;-6.7406,1.698,6.897;-6.7684,1.7579,8.6643;-5.2077,.5112,7.8079;-5.0805,-.186,6.9577;-5.0317,-.0762,8.7279;-4.1764,1.6343,7.6999;-4.272,2.4908,6.8139;-3.701,1.9043,8.6803;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.730033085521</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">0.000652633135 0.000162367775 0.017348327358 0.004475331966</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="132">-0.008371822 0.000080570 0.000141754 0.000289141 0.000378734 0.000652064 0.000772570 0.000916844 0.001079651 0.001546874 0.001848596 0.002286734 0.003193687 0.003320334 0.003819803 0.004550824 0.005492197 0.005808853 0.005898723 0.007102189 0.008531846 0.010969574 0.014121158 0.015594898 0.018561107 0.020965201 0.022112722 0.023728239 0.026337718 0.027090029 0.029816862 0.031613864 0.032531318 0.033006403 0.040524671 0.041005135 0.042191322 0.044235840 0.045862616 0.049884258 0.050085265 0.050737069 0.050882686 0.051603766 0.052257967 0.053594391 0.057066855 0.058602960 0.060125026 0.064703548 0.067553782 0.073299404 0.075167055 0.075878795 0.077195610 0.077763933 0.079973275 0.080257735 0.082270329 0.087629815 0.093544101 0.098209650 0.100382197 0.107001811 0.109627661 0.111195007 0.112498667 0.113474418 0.114091464 0.120887853 0.132837493 0.133845757 0.141681417 0.144732147 0.149574642 0.151524171 0.158461352 0.165114037 0.171153138 0.173276999 0.175226174 0.183766413 0.186848614 0.204339021 0.212489073 0.214023080 0.216353280 0.239366307 0.251111731 0.258650194 0.304265067 0.310905913 0.349224269 0.368436926 0.400579686 0.458903175 0.511892746 0.529106997 0.554718724 0.596755455 0.607585634 0.647287473 0.683318275 0.735178356 0.737427867 0.759989792 0.762404643 0.763707473 0.774623984 0.782047838 0.783052254 0.786419487 0.790144839 0.794426990 0.799494376 0.811028267 0.818453854 0.825090842 0.847059474 0.853762663 0.855375414 0.859748413 0.878399882 0.886625533 0.901994004 0.915542653 0.917611098 0.918891281 0.922315407 0.974726423 1.357799434 1.433520740</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="-0.01516426" y3="-0.52283649" z3="3.61738923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="0.22319435" y3="0.34815331" z3="2.97686932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.70244569" y3="-1.3277279" z3="3.37363775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.1655858" y3="-0.22667317" z3="4.66525224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.45681554" y3="-0.98741643" z3="3.41761079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-1.67796257" y3="-1.80960554" z3="4.11888416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-1.56689658" y3="-1.3985189" z3="2.39494931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.51272453" y3="0.10431592" z3="3.63041975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.50766488" y3="-0.35756039" z3="3.514077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41379743" y3="0.87130473" z3="2.83556952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.45783936" y3="0.7918726" z3="4.99268553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.26301845" y3="1.55184988" z3="5.07868554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-1.51597283" y3="1.35578156" z3="5.11683093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-2.6679548" y3="-0.15244269" z3="6.17604274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28686886" y3="-0.53368891" z3="8.65309693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.9478671" y3="-1.39736209" z3="8.46196333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69588638" y3="-0.0202198" z3="9.55085999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.87606997" y3="-1.03480023" z3="9.01918828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.94402375" y3="-1.71083597" z3="9.89688461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.26475751" y3="-0.16941139" z3="9.34331767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13154426" y3="-1.75185458" z3="7.8901997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.88590533" y3="-2.02010411" z3="8.24265355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00159209" y3="-1.04291487" z3="7.05133856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.83215616" y3="-3.0029392" z3="7.35954084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-1.8213906" y3="-2.71440262" z3="6.96167508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-1.00329192" y3="-3.71064474" z3="8.1957658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-0.03664042" y3="-3.69601335" z3="6.25593731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96430948" y3="-4.01309608" z3="6.60783856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.56299538" y3="-4.59159087" z3="5.87956684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.11020317" y3="-3.01426755" z3="5.39883099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.23764752" y3="-1.25023766" z3="5.9720798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.34073899" y3="0.36687618" z3="7.45049657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.67695828" y3="1.24127776" z3="7.4664571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-7.70373704" y3="-0.01121392" z3="7.82595419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.60104344" y3="-0.67624788" z3="6.94940785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-8.7231059" y3="0.41808083" z3="7.81022967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.61835191" y3="-0.64447013" z3="8.72869181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.63016602" y3="1.07419402" z3="7.80901861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-6.74193259" y3="1.70918987" z3="6.91316485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.76829419" y3="1.7444093" z3="8.68047139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.20713794" y3="0.51186637" z3="7.80481555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08287567" y3="-0.17837547" z3="6.94897053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.02762012" y3="-0.08284072" z3="8.71898713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.17566055" y3="1.63502873" z3="7.70113585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-4.27052634" y3="2.49409133" z3="6.81738305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.70210468" y3="1.90247747" z3="8.68306248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.0152,-.5228,3.6174;.2232,.3482,2.9769;.7024,-1.3277,3.3736;.1656,-.2267,4.6653;-1.4568,-.9874,3.4176;-1.678,-1.8096,4.1189;-1.5669,-1.3985,2.3949;-2.5127,.1043,3.6304;-3.5077,-.3576,3.5141;-2.4138,.8713,2.8356;-2.4578,.7919,4.9927;-3.263,1.5518,5.0787;-1.516,1.3558,5.1168;-2.668,-.1524,6.176;-2.2869,-.5337,8.6531;-2.9479,-1.3974,8.462;-2.6959,-.0202,9.5509;-.8761,-1.0348,9.0192;-.944,-1.7108,9.8969;-.2648,-.1694,9.3433;-.1315,-1.7519,7.8902;.8859,-2.0201,8.2427;.0016,-1.0429,7.0513;-.8322,-3.0029,7.3595;-1.8214,-2.7144,6.9617;-1.0033,-3.7106,8.1958;-.0366,-3.696,6.2559;.9643,-4.0131,6.6078;-.563,-4.5916,5.8796;.1102,-3.0143,5.3988;-3.2376,-1.2502,5.9721;-2.3407,.3669,7.4505;-1.677,1.2413,7.4665;-7.7037,-.0112,7.826;-7.601,-.6762,6.9494;-8.7231,.4181,7.8102;-7.6184,-.6445,8.7287;-6.6302,1.0742,7.809;-6.7419,1.7092,6.9132;-6.7683,1.7444,8.6805;-5.2071,.5119,7.8048;-5.0829,-.1784,6.949;-5.0276,-.0828,8.719;-4.1757,1.635,7.7011;-4.2705,2.4941,6.8174;-3.7021,1.9025,8.6831;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.730036932776</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="132">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</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="132">-148.97439737 28.37569977 32.62733842 50.02398468 59.30978967 71.40294841 81.52449509 93.73063535 99.67385901 123.37891295 126.02607337 132.44765295 154.35799538 166.72241708 202.40254398 235.41459366 241.38559239 259.24204805 266.25549852 276.66699020 286.71651818 305.11152597 325.62791295 350.05473345 366.28812812 390.53308152 429.57324701 486.03173438 510.92570963 541.01750964 578.69583142 619.06563357 678.87277585 749.81328654 767.20381451 770.28494801 807.85707812 809.25399924 841.86228516 854.16365241 861.20805259 885.14001232 906.24669560 908.71373017 930.73161678 945.72997400 969.41231794 991.69319407 998.45164564 1009.69063589 1038.32909865 1052.07742928 1074.44179106 1079.11540909 1093.20841004 1110.10233667 1118.36786613 1128.24238379 1132.29502285 1146.85068111 1159.11092735 1166.86002737 1200.09590318 1228.92774894 1243.32428788 1259.79282653 1274.70920309 1275.33025997 1315.07033795 1317.56887239 1324.02379653 1328.12105986 1333.79284921 1358.47872429 1368.76883051 1377.04165681 1389.44426765 1397.37330826 1399.35206546 1403.04621759 1407.22037061 1412.20206611 1419.94567542 1422.80432731 1440.23895869 1463.84443088 1470.41767176 1473.23070001 1476.99922755 1479.35920011 1482.76773311 1487.30192843 1488.33926115 1490.17683993 1490.55206784 1495.50840013 1498.07138320 1501.76164325 1507.04258476 1508.85155991 1520.95649722 1656.69308547 1705.67028453 2848.20978091 2958.09423314 2987.09894526 2999.81750303 3001.82413807 3006.58557067 3009.33946423 3009.43908545 3009.69855203 3011.51715909 3017.56966741 3022.77685977 3033.27084338 3039.06797600 3067.99126908 3073.10354757 3083.00920936 3085.03975054 3087.48171904 3088.05137089 3092.98509727 3099.00470570 3100.87677327 3104.52836395 3112.74788917 3113.14578410 3114.32788323 3124.27896942 3136.21855690</array>
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                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
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                        <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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
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                        <bond atomRefs2="a32 a33" order="S"/>
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                        <bond atomRefs2="a38 a39" order="S"/>
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                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
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</formula>
</molecule>
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                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 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/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/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;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-3.2749,2.3431,-.5097;-3.2752,3.2336,-1.1675;-4.3131,2.1741,-.1695;-2.9842,1.4735,-1.1244;-2.3264,2.5217,.6746;-2.3007,1.592,1.2676;-2.7208,3.3158,1.3385;-.8835,2.8687,.2879;-.2858,2.9184,1.2137;-.8586,3.8777,-.1714;-.218,1.875,-.6615;.8272,2.1819,-.8773;-.7228,1.8634,-1.6441;-.1135,.4555,-.1045;.128,-2.0064,-.6588;.2417,-2.0811,.437;.969,-2.585,-1.1001;-1.1781,-2.7016,-1.0906;-1.1638,-3.7557,-.7432;-1.2097,-2.7423,-2.1974;-2.4619,-2.0287,-.5985;-3.3358,-2.5757,-1.0089;-2.5049,-1.0055,-1.017;-2.589,-1.9349,.9222;-1.7432,-1.3419,1.3136;-2.5142,-2.9507,1.3604;-3.8975,-1.2822,1.3614;-4.7796,-1.8453,.9993;-3.9665,-1.2153,2.4621;-3.9697,-.2543,.9626;-.1856,.2924,1.1363;.2208,-.5543,-1.037;.0577,-.3152,-2.0961;4.6857,-.4012,1.9775;4.0413,.1368,2.6961;5.7332,-.1014,2.1685;4.5972,-1.4803,2.2033;4.2618,-.1006,.5419;4.3753,.976,.3267;4.9368,-.6278,-.161;2.8083,-.4812,.2524;2.1405,.0257,.9746;2.6611,-1.5673,.3946;2.4111,-.0816,-1.1685;2.6144,1.0672,-1.5769;2.4224,-.9366,-1.8956;</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">-738.730036932776</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417921312039</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.312115620737</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">0.435799429535</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439576167812</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.290460764964</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053507773</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">0.000118159072</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368275451743</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.361761481033</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">-738.730036932776</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417921312039</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.312115620737</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">0.435799429535</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439576167812</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.290460764964</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">0.000067476929</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000053507773</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">0.000118159072</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.368275451743</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.361761481033</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-0.01516426" y3="-0.52283649" z3="3.61738923">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="0.22319435" y3="0.34815331" z3="2.97686932">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="0.70244569" y3="-1.3277279" z3="3.37363775">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="0.1655858" y3="-0.22667317" z3="4.66525224">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-1.45681554" y3="-0.98741643" z3="3.41761079">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-1.67796257" y3="-1.80960554" z3="4.11888416">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-1.56689658" y3="-1.3985189" z3="2.39494931">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.51272453" y3="0.10431592" z3="3.63041975">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.50766488" y3="-0.35756039" z3="3.514077">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.41379743" y3="0.87130473" z3="2.83556952">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-2.45783936" y3="0.7918726" z3="4.99268553">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-3.26301845" y3="1.55184988" z3="5.07868554">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-1.51597283" y3="1.35578156" z3="5.11683093">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-2.6679548" y3="-0.15244269" z3="6.17604274">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.28686886" y3="-0.53368891" z3="8.65309693">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-2.9478671" y3="-1.39736209" z3="8.46196333">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.69588638" y3="-0.0202198" z3="9.55085999">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-0.87606997" y3="-1.03480023" z3="9.01918828">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-0.94402375" y3="-1.71083597" z3="9.89688461">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.26475751" y3="-0.16941139" z3="9.34331767">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-0.13154426" y3="-1.75185458" z3="7.8901997">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="0.88590533" y3="-2.02010411" z3="8.24265355">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="0.00159209" y3="-1.04291487" z3="7.05133856">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.83215616" y3="-3.0029392" z3="7.35954084">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-1.8213906" y3="-2.71440262" z3="6.96167508">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-1.00329192" y3="-3.71064474" z3="8.1957658">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="-0.03664042" y3="-3.69601335" z3="6.25593731">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.96430948" y3="-4.01309608" z3="6.60783856">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="-0.56299538" y3="-4.59159087" z3="5.87956684">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.11020317" y3="-3.01426755" z3="5.39883099">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-3.23764752" y3="-1.25023766" z3="5.9720798">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.34073899" y3="0.36687618" z3="7.45049657">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.67695828" y3="1.24127776" z3="7.4664571">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-7.70373704" y3="-0.01121392" z3="7.82595419">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.60104344" y3="-0.67624788" z3="6.94940785">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-8.7231059" y3="0.41808083" z3="7.81022967">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.61835191" y3="-0.64447013" z3="8.72869181">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.63016602" y3="1.07419402" z3="7.80901861">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-6.74193259" y3="1.70918987" z3="6.91316485">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-6.76829419" y3="1.7444093" z3="8.68047139">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.20713794" y3="0.51186637" z3="7.80481555">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.08287567" y3="-0.17837547" z3="6.94897053">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a43" x3="-5.02762012" y3="-0.08284072" z3="8.71898713">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-4.17566055" y3="1.63502873" z3="7.70113585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-4.27052634" y3="2.49409133" z3="6.81738305">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.70210468" y3="1.90247747" z3="8.68306248">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" 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 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" 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 a30" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="C15H29O2">
                  <atomArray count="15 29 2" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.15929999999994</scalar>
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