<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.25284937" y3="-2.4880294" z3="1.59779709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.84960518" y3="-2.36661704" z3="0.67620621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.1346662" y3="-3.57094413" z3="1.77950995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25058548" y3="-2.06797507" z3="1.40710223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.92381211" y3="-1.80312485" z3="2.78510177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00058351" y3="-0.71603392" z3="2.59336181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.28127098" y3="-1.909308" z3="3.67900263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31532903" y3="-2.36221535" z3="3.08602078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.23983656" y3="-3.438595" z3="3.32394533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.94889707" y3="-2.28197966" z3="2.18419481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.03423472" y3="-1.65090907" z3="4.24639286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.03337926" y3="-2.09816714" z3="4.38586591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.15571507" y3="-0.58048326" z3="4.00915037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.25708937" y3="-1.80041159" z3="5.52047077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29196192" y3="-1.02595879" z3="6.90353055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77647581" y3="-1.88700888" z3="6.43787824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50825546" y3="-1.34835058" z3="7.93928886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35746158" y3="0.18128487" z3="6.9027644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.88246673" y3="1.05461145" z3="7.33379507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.11737232" y3="0.4547571" z3="5.85724664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06371741" y3="-0.06196169" z3="7.67421062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.4564127" y3="-0.94059771" z3="7.24615592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30979431" y3="-0.3327987" z3="8.71902766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88208439" y3="1.13794989" z3="7.67000627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35767381" y3="2.01423675" z3="8.09544407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.12398627" y3="1.40542729" z3="6.62414826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17288417" y3="0.88940279" z3="8.44526869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.73448909" y3="0.03874889" z3="8.01951654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83324332" y3="1.77318968" z3="8.42387572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96135127" y3="0.6522136" z3="9.50319465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29411113" y3="-2.96248569" z3="6.0943203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43096435" y3="-2.74783957" z3="7.15522272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.57750308" y3="-0.75334507" z3="6.1418802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.65096716" y3="0.2212322" z3="5.64425762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2857358" y3="1.94091795" z3="10.39427229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27174888" y3="1.89368964" z3="10.82952472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00293929" y3="2.0560921" z3="11.22483429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34150899" y3="2.85182012" z3="9.77181034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59030231" y3="0.68980068" z3="9.57632046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55262074" y3="-0.2049574" z3="10.22088763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.62082836" y3="0.74636556" z3="9.17898604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60994619" y3="0.48577634" z3="8.41447384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.58732877" y3="0.39597214" z3="8.81825487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.63888155" y3="1.35785277" z3="7.73721942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.97400071" y3="-0.78102124" z3="7.66314805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.77154392" y3="-1.90523041" z3="8.21720058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89331839" y3="-0.65565531" z3="7.04326376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.2528,-2.488,1.5978;-2.8496,-2.3666,.6762;-2.1347,-3.5709,1.7795;-1.2506,-2.068,1.4071;-2.9238,-1.8031,2.7851;-3.0006,-.716,2.5934;-2.2813,-1.9093,3.679;-4.3153,-2.3622,3.086;-4.2398,-3.4386,3.3239;-4.9489,-2.282,2.1842;-5.0342,-1.6509,4.2464;-6.0334,-2.0982,4.3859;-5.1557,-.5805,4.0092;-4.2571,-1.8004,5.5205;-2.292,-1.026,6.9035;-1.7765,-1.887,6.4379;-2.5083,-1.3484,7.9393;-1.3575,.1813,6.9028;-1.8825,1.0546,7.3338;-1.1174,.4548,5.8572;-.0637,-.062,7.6742;.4564,-.9406,7.2462;-.3098,-.3328,8.719;.8821,1.1379,7.67;.3577,2.0142,8.0954;1.124,1.4054,6.6241;2.1729,.8894,8.4453;2.7345,.0387,8.0195;2.8332,1.7732,8.4239;1.9614,.6522,9.5032;-4.2941,-2.9625,6.0943;-4.431,-2.7478,7.1552;-3.5775,-.7533,6.1419;-3.651,.2212,5.6443;-5.2857,1.9409,10.3943;-4.2717,1.8937,10.8295;-6.0029,2.0561,11.2248;-5.3415,2.8518,9.7718;-5.5903,.6898,9.5763;-5.5526,-.205,10.2209;-6.6208,.7464,9.179;-4.6099,.4858,8.4145;-3.5873,.396,8.8183;-4.6389,1.3579,7.7372;-4.974,-.781,7.6631;-4.7715,-1.9052,8.2172;-5.8933,-.6557,7.0433;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264683784809</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">0.003192855348 0.000419332956 0.021174801121 0.008421214646</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121509123 -0.000000736 0.000091949 0.000157084 0.000187819 0.000316181 0.000414880 0.000763128 0.000970797 0.001152231 0.001474863 0.001817854 0.002296246 0.002833207 0.002964059 0.003172826 0.004205845 0.004543710 0.005516039 0.006767891 0.007109454 0.011425994 0.013315560 0.014082193 0.015800000 0.018713671 0.021155638 0.024092361 0.026474050 0.027873021 0.028347063 0.029451065 0.030120763 0.033790845 0.037311774 0.039542025 0.042116801 0.042565709 0.043035692 0.045339388 0.049641678 0.051051347 0.051581453 0.051704284 0.053321639 0.055024454 0.059876944 0.063601580 0.064282914 0.067200405 0.067667210 0.069877668 0.074043612 0.075751791 0.077338974 0.078379151 0.079390977 0.080434810 0.081281037 0.086598471 0.091690817 0.093288398 0.100137854 0.108924770 0.110360376 0.111588789 0.111824611 0.112894981 0.117001726 0.119895751 0.129085823 0.131519422 0.135633721 0.141069621 0.143869769 0.148498965 0.151493984 0.152672377 0.162696314 0.163885102 0.164925599 0.170439054 0.172114955 0.183198136 0.195908416 0.203328244 0.209636186 0.217899379 0.232759182 0.236709640 0.258309204 0.261013314 0.274183109 0.297919360 0.337458462 0.364463001 0.396039159 0.420730349 0.492476184 0.536009944 0.545090477 0.572802141 0.591538155 0.613992454 0.633461759 0.700272653 0.746794171 0.759850828 0.766646409 0.767844902 0.771245550 0.774282403 0.789736468 0.790185618 0.794703364 0.797425539 0.801212880 0.814139158 0.827699050 0.836848821 0.843817523 0.851932554 0.865340951 0.876505858 0.886825422 0.891642764 0.895597080 0.909755346 0.924882533 0.928700463 0.930523923 0.937035833 1.065241459 1.089985260 1.280796840</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.26319415" y3="-2.49094217" z3="1.59072927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.86072505" y3="-2.3703113" z3="0.66955984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.14554289" y3="-3.57367291" z3="1.77392271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26077082" y3="-2.07176747" z3="1.3987952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.9320377" y3="-1.80434454" z3="2.77801403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00877341" y3="-0.71735528" z3="2.58538035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.28770585" y3="-1.90959171" z3="3.67062354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32297192" y3="-2.3622374" z3="3.08371726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.24699575" y3="-3.43816762" z3="3.32354609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.95972421" y3="-2.28309165" z3="2.18397428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.03473507" y3="-1.64918097" z3="4.24685726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.03258335" y3="-2.09701271" z3="4.39458925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.15984727" y3="-0.5793342" z3="4.00814662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.24720364" y3="-1.79849928" z3="5.5158364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28449445" y3="-1.01995975" z3="6.90335739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76534873" y3="-1.88627251" z3="6.45126184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51166448" y3="-1.33516394" z3="7.93903032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34713472" y3="0.1855008" z3="6.90671532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.87279636" y3="1.05986072" z3="7.3353495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.10192844" y3="0.45852144" z3="5.86226281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05573007" y3="-0.05830972" z3="7.68243224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.46475781" y3="-0.93783898" z3="7.25663662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3039418" y3="-0.32760438" z3="8.7271829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89133208" y3="1.14083679" z3="7.6781573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3678694" y3="2.01776579" z3="8.10346381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.13310139" y3="1.40785226" z3="6.63214602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18256108" y3="0.89180194" z3="8.45263906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74376947" y3="0.04120477" z3="8.02625317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84312612" y3="1.77547056" z3="8.43090385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97188482" y3="0.65446771" z3="9.5106997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28080192" y3="-2.95983789" z3="6.09187941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.43873392" y3="-2.73647695" z3="7.16173747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.5594611" y3="-0.7514687" z3="6.12523819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.63030621" y3="0.22207226" z3="5.62523029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28447237" y3="1.94270842" z3="10.38920011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26790073" y3="1.89383981" z3="10.81830225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99558538" y3="2.06816504" z3="11.22360198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.339515" y3="2.84925275" z3="9.7602775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60083827" y3="0.68656862" z3="9.58230684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5619697" y3="-0.20293393" z3="10.2343129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.63433709" y3="0.74510763" z3="9.1930971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62784011" y3="0.47416351" z3="8.41462143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.60326442" y3="0.38472343" z3="8.81314754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.66005635" y3="1.34316894" z3="7.73421082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.98987155" y3="-0.7903475" z3="7.6649642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.77383038" y3="-1.91679072" z3="8.2074101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.9012516" y3="-0.67520171" z3="7.03362976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.2632,-2.4909,1.5907;-2.8607,-2.3703,.6696;-2.1455,-3.5737,1.7739;-1.2608,-2.0718,1.3988;-2.932,-1.8043,2.778;-3.0088,-.7174,2.5854;-2.2877,-1.9096,3.6706;-4.323,-2.3622,3.0837;-4.247,-3.4382,3.3235;-4.9597,-2.2831,2.184;-5.0347,-1.6492,4.2469;-6.0326,-2.097,4.3946;-5.1598,-.5793,4.0081;-4.2472,-1.7985,5.5158;-2.2845,-1.02,6.9034;-1.7653,-1.8863,6.4513;-2.5117,-1.3352,7.939;-1.3471,.1855,6.9067;-1.8728,1.0599,7.3353;-1.1019,.4585,5.8623;-.0557,-.0583,7.6824;.4648,-.9378,7.2566;-.3039,-.3276,8.7272;.8913,1.1408,7.6782;.3679,2.0178,8.1035;1.1331,1.4079,6.6321;2.1826,.8918,8.4526;2.7438,.0412,8.0263;2.8431,1.7755,8.4309;1.9719,.6545,9.5107;-4.2808,-2.9598,6.0919;-4.4387,-2.7365,7.1617;-3.5595,-.7515,6.1252;-3.6303,.2221,5.6252;-5.2845,1.9427,10.3892;-4.2679,1.8938,10.8183;-5.9956,2.0682,11.2236;-5.3395,2.8493,9.7603;-5.6008,.6866,9.5823;-5.562,-.2029,10.2343;-6.6343,.7451,9.1931;-4.6278,.4742,8.4146;-3.6033,.3847,8.8131;-4.6601,1.3432,7.7342;-4.9899,-.7903,7.665;-4.7738,-1.9168,8.2074;-5.9013,-.6752,7.0336;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264793056518</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">0.001682232852 0.000312687019 0.026258308766 0.008420801555</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121902925 -0.000246123 0.000082347 0.000125758 0.000177356 0.000315573 0.000414410 0.000756391 0.000962809 0.001152173 0.001473434 0.001805369 0.002326966 0.002836152 0.002968461 0.003177501 0.004204267 0.004775838 0.005874926 0.006871271 0.007341219 0.011425933 0.013919779 0.014090162 0.016593072 0.018890945 0.021160259 0.024122711 0.026474123 0.027892945 0.028465740 0.029471560 0.030126212 0.033938079 0.037316132 0.039544909 0.042115581 0.042596276 0.043043325 0.045448980 0.049645954 0.051058016 0.051581466 0.051708110 0.053326039 0.055063547 0.059877211 0.063624542 0.064296738 0.067200391 0.067680042 0.069879242 0.074043904 0.075752348 0.077339074 0.078378629 0.079391066 0.080434849 0.081281214 0.086598603 0.091692513 0.093305855 0.100137659 0.108928278 0.110381639 0.111590353 0.111825374 0.112895372 0.117018884 0.119895806 0.129132093 0.131528259 0.135642284 0.141074370 0.143874007 0.148549303 0.151506840 0.152673430 0.162698199 0.163885401 0.164981480 0.170444102 0.172155828 0.183205631 0.195951318 0.203348160 0.209664254 0.217899817 0.232809723 0.236724724 0.258396671 0.261214663 0.274182542 0.297922105 0.337599485 0.364755791 0.396330005 0.420736998 0.492477298 0.536022369 0.545090626 0.572802035 0.591538166 0.614001677 0.633501200 0.700278661 0.746851383 0.759851064 0.766648836 0.767845166 0.771249155 0.774282472 0.789759273 0.790195545 0.794711417 0.797444640 0.801228400 0.814139327 0.827716677 0.836860844 0.843824210 0.851932713 0.865354968 0.876506421 0.886828117 0.891643039 0.895619703 0.909755389 0.924885997 0.928700939 0.930528307 0.937049433 1.065242592 1.090007574 1.280888170</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="-2.282458" y3="-2.49901822" z3="1.5742735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.88698336" y3="-2.38014365" z3="0.65740183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.16527173" y3="-3.58138129" z3="1.7598581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28085873" y3="-2.08206794" z3="1.37326057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.94090575" y3="-1.8075955" z3="2.76461149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01836782" y3="-0.72127628" z3="2.56855885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.2896617" y3="-1.91025361" z3="3.65261989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32983901" y3="-2.36281538" z3="3.08377462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.25409058" y3="-3.43844937" z3="3.32489592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.9748084" y3="-2.28400247" z3="2.18977302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02937947" y3="-1.64572164" z3="4.25162626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.02838891" y3="-2.08877733" z3="4.40645264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.15156652" y3="-0.57553316" z3="4.01332234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.23803752" y3="-1.79754662" z3="5.5180163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27790328" y3="-1.01561269" z3="6.90892436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75853996" y3="-1.88071454" z3="6.45594851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50541781" y3="-1.33208222" z3="7.94377123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3403155" y3="0.19021095" z3="6.91398581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.86644145" y3="1.06511858" z3="7.34088987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.09179402" y3="0.46274866" z3="5.87017243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05064513" y3="-0.05374237" z3="7.69353922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.46992728" y3="-0.9346409" z3="7.27064533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30176134" y3="-0.32096918" z3="8.73812747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89874473" y3="1.14390286" z3="7.69012936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37679696" y3="2.02181" z3="8.11526347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.14195048" y3="1.41070242" z3="6.6444007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18949663" y3="0.89310357" z3="8.46523198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75033497" y3="0.04222429" z3="8.03888849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85094304" y3="1.77618008" z3="8.44386602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97862932" y3="0.65585909" z3="9.52327805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27103852" y3="-2.95878197" z3="6.09185022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.42818545" y3="-2.7389172" z3="7.1603662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.555811" y3="-0.74904254" z3="6.13411224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.62580918" y3="0.22356614" z3="5.63161748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2896926" y3="1.94033785" z3="10.38038354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27118998" y3="1.8952106" z3="10.80537019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99752226" y3="2.06714646" z3="11.21719921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34899701" y3="2.84467686" z3="9.74864625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60478502" y3="0.68143681" z3="9.57754966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55999099" y3="-0.20698666" z3="10.23052991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.639713" y3="0.73517373" z3="9.19149704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63325958" y3="0.4741863" z3="8.40838765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.60757481" y3="0.39295813" z3="8.80587887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.67287785" y3="1.34293123" z3="7.72790042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.98263119" y3="-0.79360658" z3="7.65637692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.76636567" y3="-1.91767055" z3="8.20617916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89542735" y3="-0.68279751" z3="7.02599923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.2825,-2.499,1.5743;-2.887,-2.3801,.6574;-2.1653,-3.5814,1.7599;-1.2809,-2.0821,1.3733;-2.9409,-1.8076,2.7646;-3.0184,-.7213,2.5686;-2.2897,-1.9103,3.6526;-4.3298,-2.3628,3.0838;-4.2541,-3.4384,3.3249;-4.9748,-2.284,2.1898;-5.0294,-1.6457,4.2516;-6.0284,-2.0888,4.4065;-5.1516,-.5755,4.0133;-4.238,-1.7975,5.518;-2.2779,-1.0156,6.9089;-1.7585,-1.8807,6.4559;-2.5054,-1.3321,7.9438;-1.3403,.1902,6.914;-1.8664,1.0651,7.3409;-1.0918,.4627,5.8702;-.0506,-.0537,7.6935;.4699,-.9346,7.2706;-.3018,-.321,8.7381;.8987,1.1439,7.6901;.3768,2.0218,8.1153;1.142,1.4107,6.6444;2.1895,.8931,8.4652;2.7503,.0422,8.0389;2.8509,1.7762,8.4439;1.9786,.6559,9.5233;-4.271,-2.9588,6.0919;-4.4282,-2.7389,7.1604;-3.5558,-.749,6.1341;-3.6258,.2236,5.6316;-5.2897,1.9403,10.3804;-4.2712,1.8952,10.8054;-5.9975,2.0671,11.2172;-5.349,2.8447,9.7486;-5.6048,.6814,9.5775;-5.56,-.207,10.2305;-6.6397,.7352,9.1915;-4.6333,.4742,8.4084;-3.6076,.393,8.8059;-4.6729,1.3429,7.7279;-4.9826,-.7936,7.6564;-4.7664,-1.9177,8.2062;-5.8954,-.6828,7.026;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264831421823</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">0.000836526296 0.000162739167 0.029117819577 0.008422168333</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121975695 -0.000000769 0.000088147 0.000135778 0.000177177 0.000316453 0.000414706 0.000762299 0.000970954 0.001158245 0.001471448 0.001809783 0.002350211 0.002837243 0.002968546 0.003178101 0.004207141 0.004777724 0.005877064 0.006870402 0.007361787 0.011428981 0.013931541 0.014090475 0.016708579 0.018933031 0.021160781 0.024134708 0.026474159 0.027901597 0.028499692 0.029478642 0.030130215 0.033974302 0.037319978 0.039546582 0.042116796 0.042608546 0.043047383 0.045521439 0.049648001 0.051060377 0.051581473 0.051710385 0.053335214 0.055085321 0.059877816 0.063649850 0.064308195 0.067200663 0.067704804 0.069880249 0.074044353 0.075752334 0.077339123 0.078379227 0.079391049 0.080434764 0.081281289 0.086598605 0.091695737 0.093316565 0.100139281 0.108928160 0.110385537 0.111592198 0.111825469 0.112895489 0.117031247 0.119896156 0.129181819 0.131542488 0.135647016 0.141074329 0.143874647 0.148580233 0.151519215 0.152674542 0.162700551 0.163885460 0.164991920 0.170445042 0.172173811 0.183208516 0.195981567 0.203349370 0.209668215 0.217902641 0.232817363 0.236738127 0.258432354 0.261281463 0.274185623 0.297924017 0.337646509 0.364884924 0.396432347 0.420740106 0.492478708 0.536048221 0.545091448 0.572802141 0.591538200 0.614001773 0.633515535 0.700288704 0.746870085 0.759852493 0.766651058 0.767845224 0.771251031 0.774282504 0.789759240 0.790195625 0.794716604 0.797447306 0.801231157 0.814140281 0.827719307 0.836867892 0.843825753 0.851932955 0.865355382 0.876507630 0.886847675 0.891643485 0.895619630 0.909758788 0.924903675 0.928701321 0.930533437 0.937051666 1.065246834 1.090011058 1.280894522</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="-2.30349535" y3="-2.50791661" z3="1.55895784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.91610118" y3="-2.39105869" z3="0.64712063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.18651825" y3="-3.58988553" z3="1.74697375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3029962" y3="-2.09334357" z3="1.34747419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.950421" y3="-1.81151828" z3="2.75282735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02731516" y3="-0.72565801" z3="2.55400106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.29209672" y3="-1.91281863" z3="3.63581981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.33781416" y3="-2.36301044" z3="3.08490423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.26217579" y3="-3.4381352" z3="3.32833961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.98976337" y3="-2.28529376" z3="2.19589834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02621195" y3="-1.64164839" z3="4.25644492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.02576919" y3="-2.08084349" z3="4.41901383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.14634375" y3="-0.57131844" z3="4.01744439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.22610091" y3="-1.79469289" z3="5.51750954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26967819" y3="-1.01176721" z3="6.91269381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74873622" y3="-1.87803999" z3="6.46312908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50117067" y3="-1.32660971" z3="7.94748303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33224621" y3="0.19395366" z3="6.91982264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.85955462" y3="1.06894517" z3="7.34517364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.08116209" y3="0.46623323" z3="5.87659725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04486458" y3="-0.05019486" z3="7.70276551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.47621847" y3="-0.93153254" z3="7.2814814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29884541" y3="-0.3169766" z3="8.74677648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90510365" y3="1.14686017" z3="7.70136164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38279081" y3="2.0250529" z3="8.12545517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.15059474" y3="1.41351859" z3="6.65613148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19394841" y3="0.89484869" z3="8.47914157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75475133" y3="0.04343707" z3="8.05382088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85630486" y3="1.77725872" z3="8.45932325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98051252" y3="0.65756736" z3="9.53666687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25360677" y3="-2.95720658" z3="6.09006724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.41766451" y3="-2.73650688" z3="7.16057447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.54338631" y3="-0.74595418" z3="6.13116416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.61635773" y3="0.22833909" z3="5.63258357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29815383" y3="1.93858224" z3="10.37432186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27925231" y3="1.89993078" z3="10.79888135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00641635" y3="2.06085904" z3="11.21129416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36369765" y3="2.84240818" z3="9.74254281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60586389" y3="0.67751167" z3="9.57225138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55610462" y3="-0.21023552" z3="10.22579282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.64100076" y3="0.72516829" z3="9.1860866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63337825" y3="0.47400272" z3="8.40302735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.60730267" y3="0.39782512" z3="8.80036579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.67684909" y3="1.34195895" z3="7.72189751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.97948532" y3="-0.79547752" z3="7.65293105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.75976545" y3="-1.9187473" z3="8.20220541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.89004238" y3="-0.68853353" z3="7.01881114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3035,-2.5079,1.559;-2.9161,-2.3911,.6471;-2.1865,-3.5899,1.747;-1.303,-2.0933,1.3475;-2.9504,-1.8115,2.7528;-3.0273,-.7257,2.554;-2.2921,-1.9128,3.6358;-4.3378,-2.363,3.0849;-4.2622,-3.4381,3.3283;-4.9898,-2.2853,2.1959;-5.0262,-1.6416,4.2564;-6.0258,-2.0808,4.419;-5.1463,-.5713,4.0174;-4.2261,-1.7947,5.5175;-2.2697,-1.0118,6.9127;-1.7487,-1.878,6.4631;-2.5012,-1.3266,7.9475;-1.3322,.194,6.9198;-1.8596,1.0689,7.3452;-1.0812,.4662,5.8766;-.0449,-.0502,7.7028;.4762,-.9315,7.2815;-.2988,-.317,8.7468;.9051,1.1469,7.7014;.3828,2.0251,8.1255;1.1506,1.4135,6.6561;2.1939,.8948,8.4791;2.7548,.0434,8.0538;2.8563,1.7773,8.4593;1.9805,.6576,9.5367;-4.2536,-2.9572,6.0901;-4.4177,-2.7365,7.1606;-3.5434,-.746,6.1312;-3.6164,.2283,5.6326;-5.2982,1.9386,10.3743;-4.2793,1.8999,10.7989;-6.0064,2.0609,11.2113;-5.3637,2.8424,9.7425;-5.6059,.6775,9.5723;-5.5561,-.2102,10.2258;-6.641,.7252,9.1861;-4.6334,.474,8.403;-3.6073,.3978,8.8004;-4.6768,1.342,7.7219;-4.9795,-.7955,7.6529;-4.7598,-1.9187,8.2022;-5.89,-.6885,7.0188;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264860714776</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">0.000301706591 0.000080196103 0.027463510148 0.008418739657</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982875 0.000017701 0.000095652 0.000155586 0.000185837 0.000316823 0.000414554 0.000766474 0.000976731 0.001162170 0.001473026 0.001813176 0.002349869 0.002837291 0.002968508 0.003178353 0.004208584 0.004786233 0.005879525 0.006870666 0.007371174 0.011429926 0.013933313 0.014090685 0.016721221 0.018946523 0.021161006 0.024138964 0.026474235 0.027904427 0.028510116 0.029480754 0.030131287 0.033981022 0.037320657 0.039547301 0.042117648 0.042613434 0.043047870 0.045540462 0.049650241 0.051061121 0.051581467 0.051710293 0.053334433 0.055091927 0.059878463 0.063668310 0.064317833 0.067200577 0.067720492 0.069880519 0.074044343 0.075752480 0.077339012 0.078379228 0.079391278 0.080434797 0.081281870 0.086599229 0.091696976 0.093318151 0.100142493 0.108928295 0.110385846 0.111594106 0.111825517 0.112895978 0.117031446 0.119896242 0.129192101 0.131551757 0.135647624 0.141074419 0.143874843 0.148584776 0.151532973 0.152674285 0.162703213 0.163886496 0.164994715 0.170445127 0.172175386 0.183208516 0.195994869 0.203349353 0.209668091 0.217904918 0.232828510 0.236740162 0.258432503 0.261298846 0.274196412 0.297929114 0.337654569 0.364905920 0.396437923 0.420741238 0.492478544 0.536055033 0.545091538 0.572803522 0.591538566 0.614001805 0.633518471 0.700289455 0.746872062 0.759853357 0.766652264 0.767845238 0.771252995 0.774282506 0.789762363 0.790197184 0.794719367 0.797447255 0.801231513 0.814140981 0.827726847 0.836870824 0.843826302 0.851932970 0.865357419 0.876509283 0.886853664 0.891643562 0.895620262 0.909758816 0.924913280 0.928701270 0.930540420 0.937056556 1.065255191 1.090038217 1.280893744</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="-2.32410898" y3="-2.51939153" z3="1.54339727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.94356469" y3="-2.4037813" z3="0.63607606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.20862979" y3="-3.60106721" z3="1.7339866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32423305" y3="-2.10821907" z3="1.32272241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.95982422" y3="-1.81736092" z3="2.73994102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03528404" y3="-0.73194338" z3="2.5381686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.29522402" y3="-1.91770142" z3="3.618328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34611236" y3="-2.36373874" z3="3.08444517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.27204219" y3="-3.43834784" z3="3.33055931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.00490699" y3="-2.28653576" z3="2.20045816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.02242753" y3="-1.63654699" z3="4.25911722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.02318574" y3="-2.07034199" z3="4.42926123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.13916893" y3="-0.56609645" z3="4.01903586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.2168053" y3="-1.79126238" z3="5.51640636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49405324" y3="-1.32538813" z3="7.94614753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32480671" y3="0.1989359" z3="6.92468973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.07045541" y3="0.47320962" z3="5.88276842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03961718" y3="-0.04602498" z3="7.71130612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48245381" y3="-0.92727432" z3="7.2910522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91104215" y3="1.15057388" z3="7.71357843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38805278" y3="2.02879027" z3="8.13678769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.1598135" y3="1.4178465" z3="6.66927706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19759015" y3="0.89740969" z3="8.49490556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75920678" y3="0.04595577" z3="8.07073165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.86048858" y3="1.77948033" z3="8.4773911">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.98115995" y3="0.65972459" z3="9.55173969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2416425" y3="-2.95471143" z3="6.08678615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.40549037" y3="-2.7366495" z3="7.15760067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.53533359" y3="-0.74241787" z3="6.13195646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.60985803" y3="0.23254872" z3="5.63499963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30598373" y3="1.937626" z3="10.36885412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28680898" y3="1.90513664" z3="10.79338727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01489184" y3="2.05802637" z3="11.20573295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37607559" y3="2.83990178" z3="9.73524815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60710769" y3="0.67336769" z3="9.56892676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55359499" y3="-0.21299284" z3="10.22408226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.64226127" y3="0.71530368" z3="9.18198797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.63254091" y3="0.47305418" z3="8.40088642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.60663963" y3="0.40051012" z3="8.79937022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.67850147" y3="1.34084308" z3="7.71971179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.97218548" y3="-0.79737247" z3="7.64961605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.74986204" y3="-1.92024245" z3="8.19973275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.88289181" y3="-0.69349452" z3="7.01536909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3241,-2.5194,1.5434;-2.9436,-2.4038,.6361;-2.2086,-3.6011,1.734;-1.3242,-2.1082,1.3227;-2.9598,-1.8174,2.7399;-3.0353,-.7319,2.5382;-2.2952,-1.9177,3.6183;-4.3461,-2.3637,3.0844;-4.272,-3.4383,3.3306;-5.0049,-2.2865,2.2005;-5.0224,-1.6365,4.2591;-6.0232,-2.0703,4.4293;-5.1392,-.5661,4.019;-4.2168,-1.7913,5.5164;-2.2614,-1.0076,6.9127;-1.7393,-1.872,6.4617;-2.4941,-1.3254,7.9461;-1.3248,.1989,6.9247;-1.8537,1.073,7.35;-1.0705,.4732,5.8828;-.0396,-.046,7.7113;.4825,-.9273,7.2911;-.2967,-.3134,8.7544;.911,1.1506,7.7136;.3881,2.0288,8.1368;1.1598,1.4178,6.6693;2.1976,.8974,8.4949;2.7592,.046,8.0707;2.8605,1.7795,8.4774;1.9812,.6597,9.5517;-4.2416,-2.9547,6.0868;-4.4055,-2.7366,7.1576;-3.5353,-.7424,6.132;-3.6099,.2325,5.635;-5.306,1.9376,10.3689;-4.2868,1.9051,10.7934;-6.0149,2.058,11.2057;-5.3761,2.8399,9.7352;-5.6071,.6734,9.5689;-5.5536,-.213,10.2241;-6.6423,.7153,9.182;-4.6325,.4731,8.4009;-3.6066,.4005,8.7994;-4.6785,1.3408,7.7197;-4.9722,-.7974,7.6496;-4.7499,-1.9202,8.1997;-5.8829,-.6935,7.0154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264884772859</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">0.000501487382 0.000074059244 0.027947630138 0.008417294870</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982771 0.000029229 0.000095580 0.000164210 0.000185588 0.000316814 0.000415704 0.000765832 0.000976147 0.001163826 0.001473610 0.001814406 0.002351414 0.002837346 0.002968660 0.003178536 0.004211118 0.004788647 0.005882861 0.006870690 0.007374289 0.011429894 0.013935991 0.014091277 0.016723642 0.018948046 0.021161045 0.024139063 0.026474263 0.027905482 0.028513511 0.029481744 0.030131629 0.033983341 0.037320786 0.039547322 0.042117929 0.042613925 0.043048031 0.045545808 0.049649962 0.051061316 0.051581445 0.051710215 0.053334281 0.055092318 0.059879824 0.063669498 0.064320774 0.067200551 0.067724700 0.069880584 0.074044611 0.075752506 0.077339278 0.078379224 0.079391154 0.080434766 0.081282117 0.086599481 0.091696941 0.093318472 0.100143751 0.108928424 0.110386196 0.111594230 0.111825505 0.112895932 0.117031411 0.119896212 0.129193939 0.131552984 0.135647727 0.141074424 0.143874921 0.148585864 0.151533907 0.152674497 0.162703059 0.163886428 0.164995157 0.170445213 0.172175884 0.183208727 0.196000586 0.203349494 0.209668093 0.217905475 0.232827765 0.236743607 0.258435011 0.261306732 0.274197356 0.297929211 0.337655904 0.364908370 0.396438070 0.420741377 0.492479457 0.536055086 0.545093180 0.572804571 0.591539290 0.614001964 0.633519179 0.700289675 0.746872648 0.759853696 0.766652773 0.767845355 0.771255139 0.774282502 0.789762355 0.790197238 0.794722003 0.797447371 0.801231702 0.814140942 0.827726856 0.836873633 0.843826932 0.851933038 0.865357848 0.876509365 0.886857280 0.891643772 0.895620698 0.909758840 0.924920074 0.928701209 0.930540552 0.937056671 1.065259287 1.090074468 1.280897046</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="-2.34496455" y3="-2.53247881" z3="1.52770651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.97151232" y3="-2.41774795" z3="0.62511886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.2316883" y3="-3.61392575" z3="1.72090711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34551181" y3="-2.12550635" z3="1.2973769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.968639" y3="-1.82428362" z3="2.72702672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04163818" y3="-0.7392471" z3="2.52231304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.29771746" y3="-1.92437075" z3="3.60066816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.35428562" y3="-2.36435718" z3="3.08374597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.28246054" y3="-3.43846159" z3="3.33268763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.01936502" y3="-2.28734091" z3="2.20448524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01886509" y3="-1.63101669" z3="4.26102489">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-5.13146577" y3="-0.56043405" z3="4.01952589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48816195" y3="-1.32252721" z3="7.94643599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.317871" y3="0.20344552" z3="6.92906008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.06090877" y3="0.4790091" z3="5.88815032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03485049" y3="-0.04172307" z3="7.71909526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.48874724" y3="-0.92233559" z3="7.29941586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91543654" y3="1.15511563" z3="7.72567824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39084939" y3="2.0327872" z3="8.14804508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.16764865" y3="1.4234789" z3="6.68248392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1993619" y3="0.90131761" z3="8.5111081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76238271" y3="0.05021329" z3="8.08808946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8623295" y3="1.78338952" z3="8.49662078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9793436" y3="0.66268446" z3="9.56699682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22928537" y3="-2.95191133" z3="6.08325804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.3961853" y3="-2.73419773" z3="7.15544978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.52586023" y3="-0.73894679" z3="6.12999559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.60164796" y3="0.2369729" z3="5.63516401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31256126" y3="1.93518566" z3="10.36554872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29394381" y3="1.90763433" z3="10.7916459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02337846" y3="2.05217658" z3="11.20122262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38613959" y3="2.8369826" z3="9.73178744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60651909" y3="0.66952292" z3="9.56544531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55056937" y3="-0.2164109" z3="10.22086074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.64105543" y3="0.70695403" z3="9.17648011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62918173" y3="0.47256071" z3="8.39913988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.60369852" y3="0.40210073" z3="8.79908475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.67606404" y3="1.3406279" z3="7.71841541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.96560184" y3="-0.79792608" z3="7.64674548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.74183324" y3="-1.92074503" z3="8.1959367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.87552666" y3="-0.6952741" z3="7.01111867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.345,-2.5325,1.5277;-2.9715,-2.4177,.6251;-2.2317,-3.6139,1.7209;-1.3455,-2.1255,1.2974;-2.9686,-1.8243,2.727;-3.0416,-.7392,2.5223;-2.2977,-1.9244,3.6007;-4.3543,-2.3644,3.0837;-4.2825,-3.4385,3.3327;-5.0194,-2.2873,2.2045;-5.0189,-1.631,4.261;-6.021,-2.0589,4.4382;-5.1315,-.5604,4.0195;-4.2072,-1.7876,5.5144;-2.2534,-1.0038,6.9136;-1.7295,-1.8676,6.463;-2.4882,-1.3225,7.9464;-1.3179,.2034,6.9291;-1.8486,1.0767,7.3539;-1.0609,.479,5.8882;-.0349,-.0417,7.7191;.4887,-.9223,7.2994;-.295,-.3104,8.7611;.9154,1.1551,7.7257;.3908,2.0328,8.148;1.1676,1.4235,6.6825;2.1994,.9013,8.5111;2.7624,.0502,8.0881;2.8623,1.7834,8.4966;1.9793,.6627,9.567;-4.2293,-2.9519,6.0833;-4.3962,-2.7342,7.1554;-3.5259,-.7389,6.13;-3.6016,.237,5.6352;-5.3126,1.9352,10.3655;-4.2939,1.9076,10.7916;-6.0234,2.0522,11.2012;-5.3861,2.837,9.7318;-5.6065,.6695,9.5654;-5.5506,-.2164,10.2209;-6.6411,.707,9.1765;-4.6292,.4726,8.3991;-3.6037,.4021,8.7991;-4.6761,1.3406,7.7184;-4.9656,-.7979,7.6467;-4.7418,-1.9207,8.1959;-5.8755,-.6953,7.0111;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264905294667</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">0.000312586945 0.000051192421 0.025745401915 0.008424914676</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982517 0.000030917 0.000093675 0.000163323 0.000191685 0.000316979 0.000416073 0.000766986 0.000978629 0.001165605 0.001473641 0.001814375 0.002351669 0.002837354 0.002968664 0.003178764 0.004212573 0.004791200 0.005883643 0.006870697 0.007375339 0.011429783 0.013936135 0.014091329 0.016724285 0.018949578 0.021161069 0.024139337 0.026474292 0.027905873 0.028514995 0.029482095 0.030131915 0.033984356 0.037320970 0.039547363 0.042118196 0.042614297 0.043048183 0.045549586 0.049650203 0.051061409 0.051581418 0.051710158 0.053333355 0.055093270 0.059879705 0.063670398 0.064321477 0.067200411 0.067725743 0.069880538 0.074044592 0.075752481 0.077339011 0.078379217 0.079391190 0.080434642 0.081282369 0.086599366 0.091697185 0.093318666 0.100144001 0.108928347 0.110386347 0.111594384 0.111825490 0.112895895 0.117031380 0.119896174 0.129194313 0.131553858 0.135647729 0.141074495 0.143874903 0.148586275 0.151535488 0.152674124 0.162703423 0.163886501 0.164995176 0.170445282 0.172175869 0.183208654 0.196002272 0.203349542 0.209667947 0.217906569 0.232827627 0.236743048 0.258435078 0.261307682 0.274198304 0.297929798 0.337657552 0.364909365 0.396438837 0.420741367 0.492479412 0.536056155 0.545093195 0.572805261 0.591539436 0.614002218 0.633520019 0.700289710 0.746872821 0.759853695 0.766652954 0.767845377 0.771255815 0.774282497 0.789762449 0.790197192 0.794722684 0.797447345 0.801231726 0.814140975 0.827727341 0.836874411 0.843826966 0.851933168 0.865358392 0.876510026 0.886859141 0.891643745 0.895620781 0.909759347 0.924920517 0.928701103 0.930541862 0.937057986 1.065259920 1.090089557 1.280897757</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="-2.36509129" y3="-2.54718972" z3="1.51360923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-2.99725772" y3="-2.43253574" z3="0.61501343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.25539297" y3="-3.628523" z3="1.70953503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36548281" y3="-2.14549311" z3="1.27513627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.97746643" y3="-1.83227764" z3="2.71471581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04688986" y3="-0.74758398" z3="2.50693818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.30136495" y3="-1.93271588" z3="3.58427963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.36310874" y3="-2.36477643" z3="3.08229827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.29474026" y3="-3.43842801" z3="3.3341056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.03375281" y3="-2.2872044" z3="2.20735093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01592878" y3="-1.62468149" z3="4.26169678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01959556" y3="-2.04626485" z3="4.44581643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.12394005" y3="-0.55400695" z3="4.01853965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.19899769" y3="-1.78336649" z3="5.51152764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24553371" y3="-0.99974916" z3="6.91138054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71987343" y3="-1.86086197" z3="6.45804784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48069174" y3="-1.32286823" z3="7.94265668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31165491" y3="0.2088232" z3="6.932781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84464804" y3="1.08027112" z3="7.35830975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.05163122" y3="0.48749333" z3="5.89344089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03089281" y3="-0.0370024" z3="7.72644968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.4946461" y3="-0.91646685" z3="7.30678087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29427264" y3="-0.30793416" z3="8.76708392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91880074" y3="1.16030933" z3="7.73869687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39222345" y3="2.0370385" z3="8.16055096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.17495117" y3="1.4305626" z3="6.69694555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19983696" y3="0.90579514" z3="8.52867214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76479566" y3="0.05550473" z3="8.10659075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.86256696" y3="1.78811596" z3="8.51800045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97590807" y3="0.66556837" z3="9.58338511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.21872976" y3="-2.94872323" z3="6.0780273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.38557354" y3="-2.7332824" z3="7.15104772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.51813827" y3="-0.73498856" z3="6.12852873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.59521906" y3="0.24171541" z3="5.63540617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31687314" y3="1.93301884" z3="10.36240917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29856372" y3="1.90988032" z3="10.78955931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02898642" y3="2.04799548" z3="11.1973077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39331881" y3="2.83396442" z3="9.72770036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.60511853" y3="0.66555315" z3="9.56295605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54700155" y3="-0.21971241" z3="10.21916475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.63926289" y3="0.69897443" z3="9.17248638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62539625" y3="0.47147929" z3="8.39814713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.60034981" y3="0.40263037" z3="8.79956579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.67303496" y3="1.34008722" z3="7.7181237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.95778149" y3="-0.79888111" z3="7.64382083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.73160076" y3="-1.92205766" z3="8.19224317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86805578" y3="-0.69786808" z3="7.00852171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3651,-2.5472,1.5136;-2.9973,-2.4325,.615;-2.2554,-3.6285,1.7095;-1.3655,-2.1455,1.2751;-2.9775,-1.8323,2.7147;-3.0469,-.7476,2.5069;-2.3014,-1.9327,3.5843;-4.3631,-2.3648,3.0823;-4.2947,-3.4384,3.3341;-5.0338,-2.2872,2.2074;-5.0159,-1.6247,4.2617;-6.0196,-2.0463,4.4458;-5.1239,-.554,4.0185;-4.199,-1.7834,5.5115;-2.2455,-.9997,6.9114;-1.7199,-1.8609,6.458;-2.4807,-1.3229,7.9427;-1.3117,.2088,6.9328;-1.8446,1.0803,7.3583;-1.0516,.4875,5.8934;-.0309,-.037,7.7264;.4946,-.9165,7.3068;-.2943,-.3079,8.7671;.9188,1.1603,7.7387;.3922,2.037,8.1606;1.175,1.4306,6.6969;2.1998,.9058,8.5287;2.7648,.0555,8.1066;2.8626,1.7881,8.518;1.9759,.6656,9.5834;-4.2187,-2.9487,6.078;-4.3856,-2.7333,7.151;-3.5181,-.735,6.1285;-3.5952,.2417,5.6354;-5.3169,1.933,10.3624;-4.2986,1.9099,10.7896;-6.029,2.048,11.1973;-5.3933,2.834,9.7277;-5.6051,.6656,9.563;-5.547,-.2197,10.2192;-6.6393,.699,9.1725;-4.6254,.4715,8.3981;-3.6003,.4026,8.7996;-4.673,1.3401,7.7181;-4.9578,-.7989,7.6438;-4.7316,-1.9221,8.1922;-5.8681,-.6979,7.0085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264922903272</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">0.000367630733 0.000051382883 0.025532981328 0.008418182569</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982439 0.000030421 0.000094093 0.000167766 0.000190954 0.000316877 0.000417360 0.000767121 0.000980383 0.001166611 0.001473856 0.001814430 0.002351675 0.002837375 0.002968666 0.003179143 0.004213236 0.004793871 0.005884441 0.006870677 0.007376621 0.011429665 0.013936322 0.014091436 0.016724696 0.018949942 0.021161067 0.024139283 0.026474310 0.027906278 0.028515749 0.029482375 0.030132105 0.033984730 0.037321059 0.039547334 0.042118365 0.042614217 0.043048239 0.045550921 0.049649875 0.051061426 0.051581363 0.051710012 0.053332334 0.055093482 0.059879979 0.063670287 0.064321766 0.067200344 0.067725904 0.069880465 0.074044582 0.075752464 0.077338805 0.078379137 0.079391019 0.080434360 0.081282487 0.086599257 0.091697081 0.093318727 0.100144069 0.108928354 0.110386436 0.111594401 0.111825468 0.112895722 0.117031332 0.119896152 0.129194475 0.131553874 0.135647739 0.141074491 0.143874881 0.148586386 0.151535567 0.152673836 0.162703200 0.163886390 0.164995209 0.170445387 0.172175730 0.183208595 0.196003139 0.203349759 0.209667832 0.217906112 0.232827404 0.236742727 0.258434839 0.261308654 0.274198499 0.297929905 0.337658195 0.364909708 0.396438825 0.420741536 0.492479590 0.536056109 0.545093921 0.572805634 0.591539756 0.614002336 0.633520143 0.700289821 0.746872905 0.759853689 0.766653052 0.767845430 0.771256822 0.774282519 0.789762449 0.790197174 0.794723532 0.797447386 0.801231723 0.814140948 0.827727346 0.836875140 0.843827032 0.851933216 0.865358495 0.876510001 0.886859711 0.891643831 0.895620859 0.909759673 0.924922364 0.928700944 0.930541655 0.937057985 1.065260579 1.090102417 1.280900340</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="-2.3848474" y3="-2.56346203" z3="1.49937145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.02279071" y3="-2.44874166" z3="0.60480457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.27931175" y3="-3.64466663" z3="1.69831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38486731" y3="-2.16768563" z3="1.25241389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.98536633" y3="-1.8412792" z3="2.70220466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.05038109" y3="-0.75692647" z3="2.49121193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.30415978" y3="-1.94252147" z3="3.56774648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.37143781" y3="-2.36514586" z3="3.08047488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.30726129" y3="-3.43830498" z3="3.33545003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.0472511" y3="-2.28677432" z3="2.20957886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.01251017" y3="-1.6177368" z3="4.26148591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01799622" y3="-2.032256" z3="4.45207359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.11510072" y3="-0.5469708" z3="4.01636821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.19077026" y3="-1.77877119" z3="5.50801029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23833629" y3="-0.99590808" z3="6.91044975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.71078005" y3="-1.85564601" z3="6.45635186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47505479" y3="-1.32124604" z3="7.94081533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30601007" y3="0.21370548" z3="6.93631054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.84127184" y3="1.08384287" z3="7.36169735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.04325812" y3="0.49439463" z3="5.89823642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02747016" y3="-0.03205209" z3="7.73356295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50051554" y3="-0.91005249" z3="7.3138878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2939466" y3="-0.30538875" z3="8.77278301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92073025" y3="1.16635077" z3="7.7514855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.39152204" y3="2.04172086" z3="8.17288912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.18056472" y3="1.43873975" z3="6.71121241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19897592" y3="0.91188251" z3="8.54597781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76644136" y3="0.06285635" z3="8.12470643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.86082991" y3="1.79489843" z3="8.53933758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97119746" y3="0.66969224" z3="9.59941944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20869201" y3="-2.94516237" z3="6.07242803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.37790377" y3="-2.73101604" z3="7.14648469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.51006457" y3="-0.73102502" z3="6.12596672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.58808575" y3="0.2467035" z3="5.63507305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31865908" y3="1.92912846" z3="10.36140514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30104055" y3="1.90801375" z3="10.79012914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03240821" y3="2.04169631" z3="11.19520978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.3962565" y3="2.83036496" z3="9.72738087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.6027112" y3="0.66177788" z3="9.56049176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54410417" y3="-0.22385254" z3="10.21604423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.63614495" y3="0.69345067" z3="9.1681546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.62064923" y3="0.47035024" z3="8.39721388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.59622391" y3="0.4013464" z3="8.80015348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.66768067" y3="1.34000141" z3="7.71853655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.95138422" y3="-0.79887685" z3="7.64047513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.7249688" y3="-1.9226533" z3="8.18715732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.86110374" y3="-0.69745757" z3="7.00441946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.3848,-2.5635,1.4994;-3.0228,-2.4487,.6048;-2.2793,-3.6447,1.6983;-1.3849,-2.1677,1.2524;-2.9854,-1.8413,2.7022;-3.0504,-.7569,2.4912;-2.3042,-1.9425,3.5677;-4.3714,-2.3651,3.0805;-4.3073,-3.4383,3.3355;-5.0473,-2.2868,2.2096;-5.0125,-1.6177,4.2615;-6.018,-2.0323,4.4521;-5.1151,-.547,4.0164;-4.1908,-1.7788,5.508;-2.2383,-.9959,6.9104;-1.7108,-1.8556,6.4564;-2.4751,-1.3212,7.9408;-1.306,.2137,6.9363;-1.8413,1.0838,7.3617;-1.0433,.4944,5.8982;-.0275,-.0321,7.7336;.5005,-.9101,7.3139;-.2939,-.3054,8.7728;.9207,1.1664,7.7515;.3915,2.0417,8.1729;1.1806,1.4387,6.7112;2.199,.9119,8.546;2.7664,.0629,8.1247;2.8608,1.7949,8.5393;1.9712,.6697,9.5994;-4.2087,-2.9452,6.0724;-4.3779,-2.731,7.1465;-3.5101,-.731,6.126;-3.5881,.2467,5.6351;-5.3187,1.9291,10.3614;-4.301,1.908,10.7901;-6.0324,2.0417,11.1952;-5.3963,2.8304,9.7274;-5.6027,.6618,9.5605;-5.5441,-.2239,10.216;-6.6361,.6935,9.1682;-4.6206,.4704,8.3972;-3.5962,.4013,8.8002;-4.6677,1.34,7.7185;-4.9514,-.7989,7.6405;-4.725,-1.9227,8.1872;-5.8611,-.6975,7.0044;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264938129276</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">0.000344227515 0.000050564843 0.024535879411 0.008422224213</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982325 0.000032958 0.000093735 0.000165352 0.000191497 0.000317113 0.000418330 0.000767442 0.000982755 0.001167527 0.001474132 0.001814671 0.002351674 0.002837410 0.002968667 0.003179583 0.004213938 0.004795999 0.005884879 0.006870619 0.007377271 0.011429826 0.013936455 0.014091463 0.016724487 0.018950445 0.021161063 0.024139326 0.026474325 0.027906346 0.028516188 0.029482426 0.030132205 0.033984894 0.037321132 0.039547313 0.042118565 0.042614118 0.043048284 0.045551844 0.049649840 0.051061428 0.051581289 0.051709925 0.053331196 0.055093871 0.059879729 0.063670244 0.064321656 0.067200242 0.067726160 0.069880403 0.074044527 0.075752438 0.077338520 0.078379105 0.079390924 0.080434092 0.081282658 0.086599116 0.091696970 0.093318712 0.100144085 0.108928305 0.110386486 0.111594401 0.111825440 0.112895588 0.117031325 0.119896075 0.129194421 0.131554077 0.135647772 0.141074491 0.143874894 0.148586421 0.151535921 0.152673418 0.162703185 0.163886259 0.164995182 0.170445437 0.172175591 0.183208507 0.196003832 0.203349794 0.209667852 0.217906743 0.232827220 0.236741846 0.258435379 0.261309197 0.274198768 0.297930036 0.337658924 0.364909752 0.396438875 0.420741511 0.492479651 0.536056583 0.545093909 0.572806271 0.591539908 0.614002621 0.633520697 0.700290005 0.746873068 0.759853740 0.766653119 0.767845458 0.771257189 0.774282516 0.789762446 0.790197169 0.794723687 0.797447380 0.801231739 0.814140941 0.827727348 0.836875548 0.843827048 0.851933308 0.865358547 0.876510223 0.886860588 0.891643818 0.895621197 0.909760239 0.924922333 0.928700751 0.930541798 0.937058068 1.065260898 1.090112303 1.280901506</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="-2.40366999" y3="-2.58072792" z3="1.48722784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.04559637" y3="-2.46467257" z3="0.59581181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.30384763" y3="-3.66198647" z3="1.68887676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.40265344" y3="-2.19201558" z3="1.23379001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.99328216" y3="-1.85112558" z3="2.6908867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.05277547" y3="-0.76704872" z3="2.47684228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.30821631" y3="-1.9540089" z3="3.55312035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38039849" y3="-2.36523853" z3="3.07816119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.32147693" y3="-3.43798021" z3="3.33608188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.06050148" y3="-2.28515959" z3="2.21081349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.00997835" y3="-1.61037902" z3="4.26039221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01724911" y3="-2.01775481" z3="4.45733203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.10709408" y3="-0.53961351" z3="4.0131183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.18363075" y3="-1.77370355" z3="5.50372764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23109728" y3="-0.99189028" z3="6.90672233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.70156599" y3="-1.84835428" z3="6.44906405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46797804" y3="-1.32251612" z3="7.93527522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30096392" y3="0.21940248" z3="6.93930584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83891847" y3="1.08730296" z3="7.3658168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.03528091" y3="0.50390874" z3="5.90299015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02467125" y3="-0.02685788" z3="7.74008975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.50591895" y3="-0.90296985" z3="7.31975762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29433572" y3="-0.30352815" z3="8.77762079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92195013" y3="1.17271104" z3="7.76479647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38993141" y3="2.04639315" z3="8.1861712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.18574917" y3="1.44797853" z3="6.7262696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19723189" y3="0.91791383" z3="8.56398271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76740547" y3="0.07046465" z3="8.14318789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85811847" y3="1.80169607" z3="8.5620311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96540595" y3="0.67313181" z3="9.61595342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19942981" y3="-2.94127287" z3="6.06565415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36881092" y3="-2.72939953" z3="7.14055257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.50300231" y3="-0.72656101" z3="6.12308839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.58221199" y3="0.25211063" z3="5.63424873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31899296" y3="1.92544701" z3="10.36065857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30166299" y3="1.90634097" z3="10.79029052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03370782" y3="2.03605253" z3="11.1939059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39798852" y3="2.82687623" z3="9.72695363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59968644" y3="0.65788697" z3="9.55876189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54008804" y3="-0.22805982" z3="10.21392345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.6327956" y3="0.68776239" z3="9.1652756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61593804" y3="0.46922404" z3="8.39644481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.59190073" y3="0.4005609" z3="8.80052365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.66307351" y3="1.3399547" z3="7.71908786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.94430879" y3="-0.79909008" z3="7.63717295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.71613304" y3="-1.92376159" z3="8.18210418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.8542818" y3="-0.69810595" z3="7.00148756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4037,-2.5807,1.4872;-3.0456,-2.4647,.5958;-2.3038,-3.662,1.6889;-1.4027,-2.192,1.2338;-2.9933,-1.8511,2.6909;-3.0528,-.767,2.4768;-2.3082,-1.954,3.5531;-4.3804,-2.3652,3.0782;-4.3215,-3.438,3.3361;-5.0605,-2.2852,2.2108;-5.01,-1.6104,4.2604;-6.0172,-2.0178,4.4573;-5.1071,-.5396,4.0131;-4.1836,-1.7737,5.5037;-2.2311,-.9919,6.9067;-1.7016,-1.8484,6.4491;-2.468,-1.3225,7.9353;-1.301,.2194,6.9393;-1.8389,1.0873,7.3658;-1.0353,.5039,5.903;-.0247,-.0269,7.7401;.5059,-.903,7.3198;-.2943,-.3035,8.7776;.922,1.1727,7.7648;.3899,2.0464,8.1862;1.1857,1.448,6.7263;2.1972,.9179,8.564;2.7674,.0705,8.1432;2.8581,1.8017,8.562;1.9654,.6731,9.616;-4.1994,-2.9413,6.0657;-4.3688,-2.7294,7.1406;-3.503,-.7266,6.1231;-3.5822,.2521,5.6342;-5.319,1.9254,10.3607;-4.3017,1.9063,10.7903;-6.0337,2.0361,11.1939;-5.398,2.8269,9.727;-5.5997,.6579,9.5588;-5.5401,-.2281,10.2139;-6.6328,.6878,9.1653;-4.6159,.4692,8.3964;-3.5919,.4006,8.8005;-4.6631,1.34,7.7191;-4.9443,-.7991,7.6372;-4.7161,-1.9238,8.1821;-5.8543,-.6981,7.0015;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264951468448</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">0.000319465104 0.000046828078 0.025759852542 0.008427395708</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982215 0.000027739 0.000094270 0.000168702 0.000191243 0.000317069 0.000420443 0.000767779 0.000985751 0.001168572 0.001474457 0.001814918 0.002351766 0.002837488 0.002968670 0.003180182 0.004214405 0.004798204 0.005885553 0.006870555 0.007378563 0.011429798 0.013936588 0.014091553 0.016724404 0.018950416 0.021161063 0.024139279 0.026474335 0.027906479 0.028516442 0.029482500 0.030132286 0.033984945 0.037321171 0.039547282 0.042118721 0.042613939 0.043048297 0.045552282 0.049649463 0.051061423 0.051581188 0.051709745 0.053329703 0.055094006 0.059879918 0.063670159 0.064321583 0.067200171 0.067726026 0.069880237 0.074044421 0.075752432 0.077338195 0.078378984 0.079390664 0.080433764 0.081282781 0.086598983 0.091696805 0.093318721 0.100144047 0.108928314 0.110386520 0.111594406 0.111825406 0.112895328 0.117031299 0.119896046 0.129194382 0.131553992 0.135647825 0.141074483 0.143874874 0.148586426 0.151536023 0.152672948 0.162702859 0.163886069 0.164995381 0.170445456 0.172175411 0.183208443 0.196004085 0.203349954 0.209667823 0.217905670 0.232827603 0.236740708 0.258434821 0.261309525 0.274198918 0.297929988 0.337659845 0.364909773 0.396438868 0.420741667 0.492479717 0.536056570 0.545094383 0.572806607 0.591540172 0.614002678 0.633520712 0.700290000 0.746873118 0.759853694 0.766653149 0.767845461 0.771258052 0.774282594 0.789762450 0.790197098 0.794724192 0.797447429 0.801231735 0.814141097 0.827727361 0.836875811 0.843827062 0.851933392 0.865358613 0.876510233 0.886860861 0.891643826 0.895621170 0.909760897 0.924923127 0.928700529 0.930541728 0.937058149 1.065261326 1.090120708 1.280904060</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="-2.42180003" y3="-2.599337" z3="1.47467501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.06843801" y3="-2.48278252" z3="0.5865732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.32754446" y3="-3.68042231" z3="1.6799474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.41982957" y3="-2.21777543" z3="1.2136266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-2.99991883" y3="-1.86154237" z3="2.67906296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0535138" y3="-0.77787039" z3="2.46136954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.31087588" y3="-1.96587216" z3="3.53805439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38829964" y3="-2.36530029" z3="3.0755793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.33503232" y3="-3.43747732" z3="3.33705939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.07248992" y3="-2.28378118" z3="2.21154847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.00646663" y3="-1.6023154" z3="4.25842794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01587691" y3="-2.00174142" z3="4.46110965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.09717113" y3="-0.531541" z3="4.00870707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1765041" y3="-1.76828392" z3="5.49907419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22493941" y3="-0.98786806" z3="6.90498708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.69353353" y3="-1.84271135" z3="6.44620777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46323061" y3="-1.32099967" z3="7.93251038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29651861" y3="0.22449853" z3="6.94220365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83690115" y3="1.09095636" z3="7.36857097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.02815633" y3="0.51115018" z3="5.90722592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02242221" y3="-0.02146534" z3="7.74656096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51107731" y3="-0.8957069" z3="7.32599798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29509711" y3="-0.30099212" z3="8.78253262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92201592" y3="1.17964755" z3="7.77737266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38687898" y3="2.05151255" z3="8.19858606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.18930509" y3="1.4575881" z3="6.74047335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19462334" y3="0.92532423" z3="8.58093378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76783643" y3="0.07968052" z3="8.16062756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.85402421" y3="1.81019914" z3="8.58336416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95912916" y3="0.67800735" z3="9.63148493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19121349" y3="-2.93698346" z3="6.05860484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.36284039" y3="-2.72687257" z3="7.1343434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.49612903" y3="-0.72207923" z3="6.12006184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.57593822" y3="0.25766918" z3="5.63353087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31707666" y3="1.91989184" z3="10.36224212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30050522" y3="1.89991207" z3="10.79340758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03314133" y3="2.02854894" z3="11.19457627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39516836" y3="2.82265724" z3="9.73048401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59633886" y3="0.65418659" z3="9.55711255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53782787" y3="-0.23315117" z3="10.21034876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.62873716" y3="0.68492947" z3="9.1620398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.61081494" y3="0.46798082" z3="8.39590329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.58744525" y3="0.39777476" z3="8.8013086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.65654366" y3="1.34032682" z3="7.72061178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93872001" y3="-0.79835471" z3="7.63331984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.71125385" y3="-1.92409894" z3="8.17593321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84812" y3="-0.69577874" z3="6.99706814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4218,-2.5993,1.4747;-3.0684,-2.4828,.5866;-2.3275,-3.6804,1.6799;-1.4198,-2.2178,1.2136;-2.9999,-1.8615,2.6791;-3.0535,-.7779,2.4614;-2.3109,-1.9659,3.5381;-4.3883,-2.3653,3.0756;-4.335,-3.4375,3.3371;-5.0725,-2.2838,2.2115;-5.0065,-1.6023,4.2584;-6.0159,-2.0017,4.4611;-5.0972,-.5315,4.0087;-4.1765,-1.7683,5.4991;-2.2249,-.9879,6.905;-1.6935,-1.8427,6.4462;-2.4632,-1.321,7.9325;-1.2965,.2245,6.9422;-1.8369,1.091,7.3686;-1.0282,.5112,5.9072;-.0224,-.0215,7.7466;.5111,-.8957,7.326;-.2951,-.301,8.7825;.922,1.1796,7.7774;.3869,2.0515,8.1986;1.1893,1.4576,6.7405;2.1946,.9253,8.5809;2.7678,.0797,8.1606;2.854,1.8102,8.5834;1.9591,.678,9.6315;-4.1912,-2.937,6.0586;-4.3628,-2.7269,7.1343;-3.4961,-.7221,6.1201;-3.5759,.2577,5.6335;-5.3171,1.9199,10.3622;-4.3005,1.8999,10.7934;-6.0331,2.0285,11.1946;-5.3952,2.8227,9.7305;-5.5963,.6542,9.5571;-5.5378,-.2332,10.2103;-6.6287,.6849,9.162;-4.6108,.468,8.3959;-3.5874,.3978,8.8013;-4.6565,1.3403,7.7206;-4.9387,-.7984,7.6333;-4.7113,-1.9241,8.1759;-5.8481,-.6958,6.9971;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264963121010</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">0.000326477571 0.000054432357 0.027535922067 0.008429665373</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982131 0.000027153 0.000093788 0.000167127 0.000191728 0.000317651 0.000422742 0.000768172 0.000989825 0.001169743 0.001475077 0.001815370 0.002352101 0.002837692 0.002968673 0.003180975 0.004215063 0.004800194 0.005886138 0.006870523 0.007379729 0.011430057 0.013936633 0.014091587 0.016724087 0.018950731 0.021161051 0.024139283 0.026474348 0.027906490 0.028516685 0.029482491 0.030132355 0.033984979 0.037321229 0.039547268 0.042118922 0.042613828 0.043048318 0.045552661 0.049649479 0.051061451 0.051581070 0.051709657 0.053328632 0.055094532 0.059879616 0.063669974 0.064321408 0.067200139 0.067726061 0.069880247 0.074044307 0.075752422 0.077338054 0.078378987 0.079390508 0.080433409 0.081282888 0.086598811 0.091696665 0.093318732 0.100144007 0.108928277 0.110386551 0.111594410 0.111825368 0.112895288 0.117031337 0.119895914 0.129194401 0.131554074 0.135647955 0.141074468 0.143874920 0.148586423 0.151536312 0.152672413 0.162702719 0.163885826 0.164995331 0.170445442 0.172175196 0.183208332 0.196004619 0.203349937 0.209668067 0.217907273 0.232827624 0.236739322 0.258436124 0.261310143 0.274199242 0.297930515 0.337661168 0.364909730 0.396438867 0.420741639 0.492479741 0.536057166 0.545094357 0.572807627 0.591540466 0.614003009 0.633521213 0.700290511 0.746873281 0.759854049 0.766653213 0.767845486 0.771258689 0.774282597 0.789762447 0.790197134 0.794724271 0.797447438 0.801231746 0.814141296 0.827727366 0.836876232 0.843827066 0.851933471 0.865358603 0.876510736 0.886861766 0.891643810 0.895621793 0.909761576 0.924923092 0.928700264 0.930541515 0.937058087 1.065261506 1.090129332 1.280905521</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="-2.43906288" y3="-2.61825074" z3="1.46465921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.08782834" y3="-2.49876729" z3="0.5787446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.3524792" y3="-3.69954103" z3="1.67230535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43523595" y3="-2.24531135" z3="1.19923207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.00699946" y3="-1.87279814" z3="2.66897454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.05349118" y3="-0.78938281" z3="2.44841893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.31543474" y3="-1.97996117" z3="3.52547777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39728468" y3="-2.36506201" z3="3.07255292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.35075649" y3="-3.43681457" z3="3.33692984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.08457332" y3="-2.28077297" z3="2.21132103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.00429084" y3="-1.59422226" z3="4.2558799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01561829" y3="-1.98593062" z3="4.46439453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.08890467" y3="-0.52358505" z3="4.00361735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17032809" y3="-1.76257695" z3="5.49374587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21838348" y3="-0.9837372" z3="6.90004966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.68487521" y3="-1.83486124" z3="6.4370529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45655164" y3="-1.32293287" z3="7.92555085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29245724" y3="0.23051085" z3="6.94457638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83572636" y3="1.09439662" z3="7.37246054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.02129559" y3="0.52153805" z3="5.91149366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02054265" y3="-0.01594046" z3="7.75228355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.51588003" y3="-0.88785044" z3="7.33061628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29625963" y3="-0.29944969" z3="8.7863938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9217647" y3="1.18669467" z3="7.7904707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.38343726" y3="2.05641759" z3="8.21205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.19288115" y3="1.46815491" z3="6.75548862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1914723" y3="0.93217854" z3="8.59860108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76777851" y3="0.08860906" z3="8.17836034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84946203" y3="1.81810752" z3="8.60620272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95202706" y3="0.68158828" z3="9.64750888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1832197" y3="-2.9325036" z3="6.05070756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35488582" y3="-2.72473733" z3="7.12723992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.48984424" y3="-0.71717697" z3="6.1162506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.57070192" y3="0.26357023" z3="5.63187758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31471292" y3="1.9150253" z3="10.36344346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29829091" y3="1.89538538" z3="10.79524175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03138929" y3="2.02164641" z3="11.19551802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39333513" y3="2.8188021" z3="9.73299684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59233165" y3="0.65025147" z3="9.55607871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5334901" y3="-0.23817174" z3="10.20799057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.6245495" y3="0.6807164" z3="9.16025256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.60571744" y3="0.46694226" z3="8.39531631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.58263604" y3="0.3963675" z3="8.80148621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.65135461" y3="1.3407524" z3="7.72182521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93219052" y3="-0.79795769" z3="7.62974212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.70330263" y3="-1.92492903" z3="8.16997647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.84185474" y3="-0.695093" z3="6.99399406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4391,-2.6183,1.4647;-3.0878,-2.4988,.5787;-2.3525,-3.6995,1.6723;-1.4352,-2.2453,1.1992;-3.007,-1.8728,2.669;-3.0535,-.7894,2.4484;-2.3154,-1.98,3.5255;-4.3973,-2.3651,3.0726;-4.3508,-3.4368,3.3369;-5.0846,-2.2808,2.2113;-5.0043,-1.5942,4.2559;-6.0156,-1.9859,4.4644;-5.0889,-.5236,4.0036;-4.1703,-1.7626,5.4937;-2.2184,-.9837,6.9;-1.6849,-1.8349,6.4371;-2.4566,-1.3229,7.9256;-1.2925,.2305,6.9446;-1.8357,1.0944,7.3725;-1.0213,.5215,5.9115;-.0205,-.0159,7.7523;.5159,-.8879,7.3306;-.2963,-.2994,8.7864;.9218,1.1867,7.7905;.3834,2.0564,8.212;1.1929,1.4682,6.7555;2.1915,.9322,8.5986;2.7678,.0886,8.1784;2.8495,1.8181,8.6062;1.952,.6816,9.6475;-4.1832,-2.9325,6.0507;-4.3549,-2.7247,7.1272;-3.4898,-.7172,6.1163;-3.5707,.2636,5.6319;-5.3147,1.915,10.3634;-4.2983,1.8954,10.7952;-6.0314,2.0216,11.1955;-5.3933,2.8188,9.733;-5.5923,.6503,9.5561;-5.5335,-.2382,10.208;-6.6245,.6807,9.1603;-4.6057,.4669,8.3953;-3.5826,.3964,8.8015;-4.6514,1.3408,7.7218;-4.9322,-.798,7.6297;-4.7033,-1.9249,8.17;-5.8419,-.6951,6.994;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264973442347</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">0.000336278707 0.000054551553 0.027910019627 0.008421505419</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121982047 0.000019252 0.000094868 0.000168839 0.000191009 0.000318612 0.000426458 0.000768668 0.000995541 0.001171239 0.001476056 0.001815978 0.002352983 0.002838170 0.002968674 0.003182010 0.004215687 0.004801633 0.005887308 0.006870747 0.007382024 0.011430211 0.013936733 0.014091734 0.016723835 0.018950680 0.021161049 0.024139238 0.026474359 0.027906557 0.028516849 0.029482515 0.030132417 0.033984984 0.037321253 0.039547249 0.042119084 0.042613637 0.043048317 0.045552886 0.049649154 0.051061566 0.051580929 0.051709471 0.053326926 0.055094797 0.059880084 0.063669971 0.064321293 0.067200097 0.067725909 0.069879984 0.074044167 0.075752454 0.077337876 0.078378869 0.079390218 0.080433138 0.081283017 0.086598767 0.091696548 0.093318796 0.100143933 0.108928295 0.110386567 0.111594421 0.111825329 0.112895042 0.117031394 0.119895987 0.129194334 0.131553966 0.135648077 0.141074455 0.143874942 0.148586424 0.151536930 0.152671964 0.162702288 0.163885574 0.164995730 0.170445341 0.172174984 0.183208380 0.196004754 0.203350010 0.209668314 0.217905733 0.232828526 0.236737767 0.258435702 0.261310734 0.274199408 0.297930252 0.337663943 0.364909678 0.396438896 0.420741901 0.492479733 0.536057310 0.545094753 0.572808334 0.591540900 0.614003093 0.633521256 0.700290643 0.746873371 0.759854242 0.766653232 0.767845459 0.771260201 0.774282779 0.789762519 0.790197066 0.794724913 0.797447555 0.801231743 0.814141899 0.827727372 0.836876398 0.843827089 0.851933681 0.865358620 0.876511517 0.886862258 0.891643802 0.895621939 0.909762673 0.924923868 0.928700079 0.930542159 0.937058509 1.065262063 1.090139333 1.280909275</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">12</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.4557525" y3="-2.63851261" z3="1.45342512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.10900077" y3="-2.5194034" z3="0.57039308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.37511214" y3="-3.71929183" z3="1.66605755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45085985" y3="-2.27322137" z3="1.18008554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.01234019" y3="-1.8837035" z3="2.65753964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0521791" y3="-0.80094898" z3="2.43233832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.31747826" y3="-1.99204444" z3="3.5114038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.40427139" y3="-2.36464528" z3="3.06968354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.3641468" y3="-3.43561886" z3="3.33825695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.09490331" y3="-2.27894216" z3="2.21119035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-5.00028685" y3="-1.58507811" z3="4.25269252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01397826" y3="-1.96815337" z3="4.46617564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.07769817" y3="-0.51453666" z3="3.99756496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16387341" y3="-1.75632329" z3="5.4884756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21316628" y3="-0.97935312" z3="6.89836274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.67792842" y3="-1.82894011" z3="6.43436263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45273316" y3="-1.32082846" z3="7.92283974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28887632" y3="0.2357678" z3="6.94721369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83444698" y3="1.09828264" z3="7.37488322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.01527232" y3="0.5287704" z3="5.91543534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01902224" y3="-0.01035447" z3="7.75823294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5203081" y3="-0.88033289" z3="7.33628118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29747793" y3="-0.29671098" z3="8.79079049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92088893" y3="1.19386712" z3="7.80226585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37946695" y3="2.06166588" z3="8.22385526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.19505888" y3="1.47808668" z3="6.76889717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18818857" y3="0.93992709" z3="8.61428018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76751351" y3="0.09828793" z3="8.19432651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.84449021" y3="1.82700912" z3="8.62606452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94551626" y3="0.68671187" z3="9.66177236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17626786" y3="-2.92748299" z3="6.04274911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.35023641" y3="-2.72185816" z3="7.12001488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.48390372" y3="-0.71209666" z3="6.11324199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.56505809" y3="0.26979324" z3="5.63128983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31111968" y3="1.90813099" z3="10.36708017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29552503" y3="1.88575648" z3="10.80041067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02900566" y3="2.01292222" z3="11.19833715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38756196" y3="2.81398178" z3="9.73954185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58893485" y3="0.64644657" z3="9.55515482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53207653" y3="-0.2441001" z3="10.20417602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.62044574" y3="0.67939822" z3="9.15794981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.6009053" y3="0.4657422" z3="8.39518851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.57847723" y3="0.39296922" z3="8.80249524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.64485145" y3="1.34152869" z3="7.72424482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92745497" y3="-0.79667274" z3="7.62571237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.69980579" y3="-1.92499003" z3="8.1632226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83648055" y3="-0.69156427" z3="6.98939555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4558,-2.6385,1.4534;-3.109,-2.5194,.5704;-2.3751,-3.7193,1.6661;-1.4509,-2.2732,1.1801;-3.0123,-1.8837,2.6575;-3.0522,-.8009,2.4323;-2.3175,-1.992,3.5114;-4.4043,-2.3646,3.0697;-4.3641,-3.4356,3.3383;-5.0949,-2.2789,2.2112;-5.0003,-1.5851,4.2527;-6.014,-1.9682,4.4662;-5.0777,-.5145,3.9976;-4.1639,-1.7563,5.4885;-2.2132,-.9794,6.8984;-1.6779,-1.8289,6.4344;-2.4527,-1.3208,7.9228;-1.2889,.2358,6.9472;-1.8344,1.0983,7.3749;-1.0153,.5288,5.9154;-.019,-.0104,7.7582;.5203,-.8803,7.3363;-.2975,-.2967,8.7908;.9209,1.1939,7.8023;.3795,2.0617,8.2239;1.1951,1.4781,6.7689;2.1882,.9399,8.6143;2.7675,.0983,8.1943;2.8445,1.827,8.6261;1.9455,.6867,9.6618;-4.1763,-2.9275,6.0427;-4.3502,-2.7219,7.12;-3.4839,-.7121,6.1132;-3.5651,.2698,5.6313;-5.3111,1.9081,10.3671;-4.2955,1.8858,10.8004;-6.029,2.0129,11.1983;-5.3876,2.814,9.7395;-5.5889,.6464,9.5552;-5.5321,-.2441,10.2042;-6.6204,.6794,9.1579;-4.6009,.4657,8.3952;-3.5785,.393,8.8025;-4.6449,1.3415,7.7242;-4.9275,-.7967,7.6257;-4.6998,-1.925,8.1632;-5.8365,-.6916,6.9894;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264982363053</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">0.000333213799 0.000068031546 0.029588334641 0.008430531917</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981979 0.000009682 0.000094045 0.000168346 0.000192662 0.000321524 0.000431225 0.000769279 0.001004432 0.001173212 0.001478166 0.001817020 0.002354858 0.002839371 0.002968683 0.003183435 0.004216928 0.004802291 0.005888929 0.006871770 0.007384781 0.011430659 0.013936767 0.014091870 0.016723438 0.018951207 0.021161026 0.024139221 0.026474367 0.027906537 0.028517024 0.029482484 0.030132457 0.033984990 0.037321292 0.039547293 0.042119275 0.042613589 0.043048323 0.045553079 0.049649892 0.051062024 0.051580786 0.051709432 0.053326640 0.055096174 0.059879961 0.063669648 0.064321146 0.067200297 0.067725891 0.069879976 0.074044144 0.075752464 0.077338658 0.078378964 0.079390059 0.080432815 0.081283103 0.086598876 0.091696706 0.093318977 0.100143882 0.108928265 0.110386575 0.111594430 0.111825303 0.112895835 0.117031634 0.119895885 0.129194478 0.131554051 0.135648322 0.141074429 0.143875055 0.148586417 0.151537969 0.152671198 0.162702045 0.163885284 0.164995631 0.170445298 0.172174740 0.183208335 0.196005490 0.203349967 0.209668592 0.217910608 0.232828459 0.236736435 0.258438557 0.261311345 0.274200294 0.297932836 0.337669909 0.364909596 0.396439029 0.420742031 0.492479682 0.536058193 0.545094760 0.572811015 0.591541632 0.614003344 0.633521654 0.700292357 0.746873565 0.759856276 0.766653340 0.767845471 0.771261874 0.774282907 0.789762565 0.790197002 0.794725096 0.797447598 0.801231754 0.814143392 0.827727389 0.836876829 0.843827112 0.851933720 0.865358614 0.876514625 0.886863261 0.891643810 0.895622775 0.909763820 0.924923965 0.928699869 0.930541813 0.937058422 1.065262252 1.090150249 1.280911172</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">13</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.47158157" y3="-2.65800968" z3="1.44559537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.12463131" y3="-2.53342674" z3="0.56369832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.40062559" y3="-3.73929082" z3="1.65924564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.46399039" y3="-2.30280971" z3="1.17101783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.01905064" y3="-1.89622478" z3="2.64898224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.05048497" y3="-0.81365297" z3="2.42179578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.32297525" y3="-2.00894984" z3="3.50109306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.41358799" y3="-2.36424264" z3="3.06604727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.38147727" y3="-3.43481948" z3="3.3371026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.106276" y3="-2.27451934" z3="2.20972775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.99862739" y3="-1.57673778" z3="4.2491309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01425205" y3="-1.95174534" z3="4.46818571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.06965088" y3="-0.50650125" z3="3.99123331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15848542" y3="-1.75031153" z3="5.48241335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20707838" y3="-0.97515147" z3="6.89232412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66961195" y3="-1.82060549" z3="6.42350494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44623536" y3="-1.32338042" z3="7.91460815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28553606" y3="0.24206988" z3="6.94903697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83412664" y3="1.10167976" z3="7.37871682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.00928973" y3="0.54004417" z3="5.91926739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01773046" y3="-0.00461489" z3="7.76314222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52470187" y3="-0.87190316" z3="7.33961965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29904141" y3="-0.29553274" z3="8.79371618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91970726" y3="1.20136187" z3="7.81504123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37488881" y3="2.06665896" z3="8.23742705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.19755246" y3="1.48967739" z3="6.78371555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18421845" y3="0.94720054" z3="8.63142117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76690813" y3="0.10809515" z3="8.21102761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83878538" y3="1.83556178" z3="8.64887361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93772318" y3="0.69000318" z3="9.6771234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16916946" y3="-2.92269127" z3="6.03414005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.34289043" y3="-2.7194267" z3="7.11212363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47824334" y3="-0.70696224" z3="6.10869425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.56042186" y3="0.27591939" z3="5.62890296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30705443" y3="1.90254579" z3="10.36936634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29153188" y3="1.879507" z3="10.8031364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02533758" y3="2.0052697" z3="11.2005408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38351011" y3="2.80987608" z3="9.74375248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58425842" y3="0.64250313" z3="9.55448049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52750777" y3="-0.24955598" z3="10.2016151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.61565864" y3="0.67612243" z3="9.15676633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.59548685" y3="0.46470938" z3="8.39467822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.57331003" y3="0.39104975" z3="8.80252235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.63915352" y3="1.34217841" z3="7.72584235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92122586" y3="-0.79592158" z3="7.62194774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.69229501" y3="-1.92564835" z3="8.15667154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.83056762" y3="-0.69006024" z3="6.98633562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4716,-2.658,1.4456;-3.1246,-2.5334,.5637;-2.4006,-3.7393,1.6592;-1.464,-2.3028,1.171;-3.0191,-1.8962,2.649;-3.0505,-.8137,2.4218;-2.323,-2.0089,3.5011;-4.4136,-2.3642,3.066;-4.3815,-3.4348,3.3371;-5.1063,-2.2745,2.2097;-4.9986,-1.5767,4.2491;-6.0143,-1.9517,4.4682;-5.0697,-.5065,3.9912;-4.1585,-1.7503,5.4824;-2.2071,-.9752,6.8923;-1.6696,-1.8206,6.4235;-2.4462,-1.3234,7.9146;-1.2855,.2421,6.949;-1.8341,1.1017,7.3787;-1.0093,.54,5.9193;-.0177,-.0046,7.7631;.5247,-.8719,7.3396;-.299,-.2955,8.7937;.9197,1.2014,7.815;.3749,2.0667,8.2374;1.1976,1.4897,6.7837;2.1842,.9472,8.6314;2.7669,.1081,8.211;2.8388,1.8356,8.6489;1.9377,.69,9.6771;-4.1692,-2.9227,6.0341;-4.3429,-2.7194,7.1121;-3.4782,-.707,6.1087;-3.5604,.2759,5.6289;-5.3071,1.9025,10.3694;-4.2915,1.8795,10.8031;-6.0253,2.0053,11.2005;-5.3835,2.8099,9.7438;-5.5843,.6425,9.5545;-5.5275,-.2496,10.2016;-6.6157,.6761,9.1568;-4.5955,.4647,8.3947;-3.5733,.391,8.8025;-4.6392,1.3422,7.7258;-4.9212,-.7959,7.6219;-4.6923,-1.9256,8.1567;-5.8306,-.6901,6.9863;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264990198609</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">0.000349207665 0.000076089098 0.029138116677 0.008414190176</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981884 -0.000010382 0.000096094 0.000168416 0.000193534 0.000328405 0.000437186 0.000769667 0.001016710 0.001175124 0.001482489 0.001818593 0.002358578 0.002841993 0.002968724 0.003185312 0.004218766 0.004802198 0.005892265 0.006876578 0.007389908 0.011430815 0.013936849 0.014092239 0.016723073 0.018951353 0.021161003 0.024139191 0.026474374 0.027906542 0.028517108 0.029482480 0.030132498 0.033984984 0.037321299 0.039547347 0.042119372 0.042613388 0.043048315 0.045553200 0.049650487 0.051063517 0.051580645 0.051709336 0.053325535 0.055097575 0.059881676 0.063669594 0.064321207 0.067200400 0.067725749 0.069879580 0.074044606 0.075752509 0.077340346 0.078378913 0.079389805 0.080432937 0.081283235 0.086600363 0.091697607 0.093319454 0.100143785 0.108928244 0.110386568 0.111594442 0.111825350 0.112896688 0.117032058 0.119896682 0.129194454 0.131553936 0.135648458 0.141074409 0.143875195 0.148586435 0.151540466 0.152671735 0.162701751 0.163885079 0.164996270 0.170445033 0.172174470 0.183209188 0.196005609 0.203349864 0.209669004 0.217909082 0.232829329 0.236736615 0.258438910 0.261312182 0.274200770 0.297933080 0.337685251 0.364909607 0.396439499 0.420743392 0.492479821 0.536058582 0.545094910 0.572813632 0.591542663 0.614003368 0.633521982 0.700293680 0.746873764 0.759858630 0.766653379 0.767845433 0.771265577 0.774283357 0.789763203 0.790197729 0.794726498 0.797447934 0.801231763 0.814146296 0.827727408 0.836876867 0.843827249 0.851933850 0.865358598 0.876523023 0.886864023 0.891643876 0.895623335 0.909764972 0.924925608 0.928700165 0.930544294 0.937059980 1.065263154 1.090164272 1.280916520</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">14</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.48756096" y3="-2.67967405" z3="1.43506454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.14625232" y3="-2.55852825" z3="0.55612497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.42177645" y3="-3.75968007" z3="1.6566363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47935495" y3="-2.33194782" z3="1.14999826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.02312798" y3="-1.90636283" z3="2.63731527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04792664" y3="-0.82497296" z3="2.40333321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.3238056" y3="-2.01859541" z3="3.4871101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.41913012" y3="-2.36289393" z3="3.06352297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.39331685" y3="-3.43230566" z3="3.33979938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.11486273" y3="-2.27267924" z3="2.20961263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.99367441" y3="-1.56632558" z3="4.24537858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01169634" y3="-1.93235284" z3="4.46855934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.05702526" y3="-0.49630102" z3="3.98431156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15216506" y3="-1.74306167" z3="5.47706465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20239336" y3="-0.97021976" z3="6.89119943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.66338784" y3="-1.8141449" z3="6.421355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44279095" y3="-1.32069562" z3="7.91239727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.28237564" y3="0.24759107" z3="6.95200477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83294379" y3="1.10582386" z3="7.38176008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.0041893" y3="0.54761105" z3="5.92352818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01632967" y3="0.00085532" z3="7.76874369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.52857683" y3="-0.86458703" z3="7.34468813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29984158" y3="-0.29286348" z3="8.79782495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91889833" y3="1.20810051" z3="7.82594471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.37146536" y3="2.07155643" z3="8.2486565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.19911616" y3="1.49914851" z3="6.79615134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18141083" y3="0.95411023" z3="8.64531387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76651157" y3="0.11669583" z3="8.22498917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.83451461" y3="1.84331808" z3="8.66633008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93240553" y3="0.69451486" z3="9.68970846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16266467" y3="-2.9168525" z3="6.02567511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33874306" y3="-2.71623697" z3="7.10438178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.47285094" y3="-0.7010861" z3="6.10628854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.55518993" y3="0.28307206" z3="5.62918494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30437564" y3="1.8950703" z3="10.37399076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28953284" y3="1.86950156" z3="10.80899778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02366484" y3="1.99560858" z3="11.20456508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37907921" y3="2.80457183" z3="9.7514732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5816275" y3="0.63819269" z3="9.55436518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52643118" y3="-0.25611579" z3="10.19840471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.6124429" y3="0.67407011" z3="9.15552295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5916079" y3="0.46358919" z3="8.39513447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.56998657" y3="0.38797666" z3="8.80393332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.63397135" y3="1.34319509" z3="7.72908219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.9171112" y3="-0.79442326" z3="7.61815802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.68938127" y3="-1.92562182" z3="8.14988514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82579445" y3="-0.68630795" z3="6.98188128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.4876,-2.6797,1.4351;-3.1463,-2.5585,.5561;-2.4218,-3.7597,1.6566;-1.4794,-2.3319,1.15;-3.0231,-1.9064,2.6373;-3.0479,-.825,2.4033;-2.3238,-2.0186,3.4871;-4.4191,-2.3629,3.0635;-4.3933,-3.4323,3.3398;-5.1149,-2.2727,2.2096;-4.9937,-1.5663,4.2454;-6.0117,-1.9324,4.4686;-5.057,-.4963,3.9843;-4.1522,-1.7431,5.4771;-2.2024,-.9702,6.8912;-1.6634,-1.8141,6.4214;-2.4428,-1.3207,7.9124;-1.2824,.2476,6.952;-1.8329,1.1058,7.3818;-1.0042,.5476,5.9235;-.0163,.0009,7.7687;.5286,-.8646,7.3447;-.2998,-.2929,8.7978;.9189,1.2081,7.8259;.3715,2.0716,8.2487;1.1991,1.4991,6.7962;2.1814,.9541,8.6453;2.7665,.1167,8.225;2.8345,1.8433,8.6663;1.9324,.6945,9.6897;-4.1627,-2.9169,6.0257;-4.3387,-2.7162,7.1044;-3.4729,-.7011,6.1063;-3.5552,.2831,5.6292;-5.3044,1.8951,10.374;-4.2895,1.8695,10.809;-6.0237,1.9956,11.2046;-5.3791,2.8046,9.7515;-5.5816,.6382,9.5544;-5.5264,-.2561,10.1984;-6.6124,.6741,9.1555;-4.5916,.4636,8.3951;-3.57,.388,8.8039;-4.634,1.3432,7.7291;-4.9171,-.7944,7.6182;-4.6894,-1.9256,8.1499;-5.8258,-.6863,6.9819;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264996550021</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">0.000501040895 0.000107502295 0.029938733949 0.008428822595</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981767 -0.000045293 0.000095731 0.000168686 0.000196884 0.000341197 0.000443918 0.000769815 0.001033188 0.001176274 0.001491452 0.001820759 0.002364955 0.002847062 0.002968891 0.003187645 0.004223427 0.004804708 0.005897955 0.006892769 0.007397339 0.011431030 0.013936864 0.014092610 0.016722549 0.018952434 0.021161027 0.024139170 0.026474375 0.027906520 0.028517140 0.029482435 0.030132503 0.033984981 0.037321312 0.039547537 0.042119421 0.042613370 0.043048313 0.045553242 0.049654911 0.051068367 0.051580574 0.051709538 0.053329855 0.055102903 0.059882355 0.063669079 0.064321645 0.067201179 0.067725678 0.069879468 0.074046491 0.075752495 0.077347618 0.078379113 0.079389567 0.080433126 0.081283320 0.086604524 0.091700902 0.093320556 0.100143774 0.108928177 0.110386585 0.111594513 0.111825515 0.112902313 0.117033014 0.119897330 0.129194789 0.131554266 0.135648566 0.141074373 0.143875417 0.148586425 0.151543660 0.152671396 0.162701146 0.163884912 0.164996065 0.170445070 0.172174257 0.183210295 0.196006643 0.203350238 0.209669036 0.217921350 0.232829482 0.236740942 0.258444629 0.261312349 0.274205697 0.297945140 0.337723011 0.364910609 0.396440239 0.420746036 0.492481089 0.536059478 0.545095643 0.572821598 0.591544162 0.614003365 0.633521951 0.700297803 0.746874040 0.759866753 0.766653655 0.767845411 0.771268858 0.774283703 0.789763980 0.790198369 0.794727113 0.797448077 0.801231760 0.814154034 0.827727499 0.836876992 0.843827383 0.851934424 0.865358596 0.876544752 0.886864520 0.891644142 0.895624082 0.909768930 0.924926280 0.928700407 0.930543831 0.937060006 1.065263298 1.090175364 1.280917459</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">15</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.50231169" y3="-2.69880636" z3="1.42887629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.15818444" y3="-2.5687583" z3="0.55008821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.44747982" y3="-3.77970449" z3="1.64888432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49093045" y3="-2.36188656" z3="1.1469799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.03027441" y3="-1.92053719" z3="2.62996065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04600347" y3="-0.8392179" z3="2.39566118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.33070452" y3="-2.03896557" z3="3.47844866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.42927657" y3="-2.36304884" z3="3.05925518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.41250261" y3="-3.43209256" z3="3.33754072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.12658526" y3="-2.26756645" z3="2.20728967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.99227028" y3="-1.55813331" z3="4.24117977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.01242828" y3="-1.91532452" z3="4.4703218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.04870122" y3="-0.48856776" z3="3.97704717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14697188" y3="-1.73700908" z3="5.47053418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19666386" y3="-0.9658352" z3="6.8850273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.65547925" y3="-1.80595893" z3="6.41087438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.436886" y3="-1.32246959" z3="7.90419752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27921443" y3="0.25396311" z3="6.95328566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83272164" y3="1.10946802" z3="7.38481776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99837239" y3="0.55862828" z3="5.9267172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01514963" y3="0.00683747" z3="7.77313131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5329871" y3="-0.85585883" z3="7.34753459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30149897" y3="-0.29142482" z3="8.80025199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91747831" y3="1.21595595" z3="7.8382011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36656225" y3="2.07678302" z3="8.26187061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20125152" y3="1.51125895" z3="6.81044413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17735875" y3="0.96186182" z3="8.66178282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76617463" y3="0.12743446" z3="8.24054111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82840186" y3="1.85263542" z3="8.68894994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92461178" y3="0.69764463" z3="9.70429117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15585916" y3="-2.91191904" z3="6.01676147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.33185838" y3="-2.71349847" z3="7.09605599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.46744242" y3="-0.69585913" z3="6.10131843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.55071304" y3="0.28922598" z3="5.62629375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29935249" y3="1.88855505" z3="10.37708689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28489804" y3="1.86083804" z3="10.81295944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01930589" y3="1.98713025" z3="11.20730811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37277619" y3="2.80004947" z3="9.75727086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5769135" y3="0.63437422" z3="9.55339926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52287705" y3="-0.26192652" z3="10.19481961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60739903" y3="0.67225363" z3="9.15381907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.58603916" y3="0.46256972" z3="8.39447611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.56481139" y3="0.38543622" z3="8.80396229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.62757275" y3="1.34402427" z3="7.73080269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.91119902" y3="-0.79331541" z3="7.61395773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.68263057" y3="-1.92598355" z3="8.14273113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.82005109" y3="-0.68392232" z3="6.97834273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5023,-2.6988,1.4289;-3.1582,-2.5688,.5501;-2.4475,-3.7797,1.6489;-1.4909,-2.3619,1.147;-3.0303,-1.9205,2.63;-3.046,-.8392,2.3957;-2.3307,-2.039,3.4784;-4.4293,-2.363,3.0593;-4.4125,-3.4321,3.3375;-5.1266,-2.2676,2.2073;-4.9923,-1.5581,4.2412;-6.0124,-1.9153,4.4703;-5.0487,-.4886,3.977;-4.147,-1.737,5.4705;-2.1967,-.9658,6.885;-1.6555,-1.806,6.4109;-2.4369,-1.3225,7.9042;-1.2792,.254,6.9533;-1.8327,1.1095,7.3848;-.9984,.5586,5.9267;-.0151,.0068,7.7731;.533,-.8559,7.3475;-.3015,-.2914,8.8003;.9175,1.216,7.8382;.3666,2.0768,8.2619;1.2013,1.5113,6.8104;2.1774,.9619,8.6618;2.7662,.1274,8.2405;2.8284,1.8526,8.6889;1.9246,.6976,9.7043;-4.1559,-2.9119,6.0168;-4.3319,-2.7135,7.0961;-3.4674,-.6959,6.1013;-3.5507,.2892,5.6263;-5.2994,1.8886,10.3771;-4.2849,1.8608,10.813;-6.0193,1.9871,11.2073;-5.3728,2.8,9.7573;-5.5769,.6344,9.5534;-5.5229,-.2619,10.1948;-6.6074,.6723,9.1538;-4.586,.4626,8.3945;-3.5648,.3854,8.804;-4.6276,1.344,7.7308;-4.9112,-.7933,7.614;-4.6826,-1.926,8.1427;-5.8201,-.6839,6.9783;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265001825451</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">0.000756636599 0.000127336232 0.032206970068 0.008423979038</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981608 -0.000099504 0.000097095 0.000168719 0.000199218 0.000354959 0.000448630 0.000769876 0.001047819 0.001176553 0.001503452 0.001823273 0.002374160 0.002853020 0.002969332 0.003190602 0.004233484 0.004821174 0.005907204 0.006946494 0.007414005 0.011430985 0.013936934 0.014093045 0.016722077 0.018952570 0.021161027 0.024139252 0.026474375 0.027906499 0.028517113 0.029482396 0.030132495 0.033984969 0.037321302 0.039547741 0.042119390 0.042613094 0.043048310 0.045553261 0.049659263 0.051083100 0.051580584 0.051709891 0.053334653 0.055110027 0.059885311 0.063668622 0.064323390 0.067201234 0.067725605 0.069881941 0.074051937 0.075752578 0.077360617 0.078379205 0.079389468 0.080434456 0.081283452 0.086615113 0.091707742 0.093322544 0.100143816 0.108928111 0.110386722 0.111594656 0.111825974 0.112910164 0.117034358 0.119900795 0.129194799 0.131554434 0.135648570 0.141074339 0.143875583 0.148586520 0.151548101 0.152674797 0.162701997 0.163884903 0.164996491 0.170444629 0.172173894 0.183215487 0.196006811 0.203350213 0.209669061 0.217920625 0.232829626 0.236750346 0.258446845 0.261312665 0.274210157 0.297953824 0.337823267 0.364914871 0.396442709 0.420759051 0.492486830 0.536059767 0.545095792 0.572830200 0.591545677 0.614003748 0.633524998 0.700299010 0.746874335 0.759872916 0.766653798 0.767845437 0.771272383 0.774283882 0.789767288 0.790207897 0.794729361 0.797448690 0.801231895 0.814166588 0.827727732 0.836877034 0.843827704 0.851938557 0.865358572 0.876597312 0.886864657 0.891644710 0.895624744 0.909768356 0.924929087 0.928701261 0.930545692 0.937062261 1.065264140 1.090183966 1.280919708</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">16</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.51824971" y3="-2.72127727" z3="1.41947048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.18064766" y3="-2.5953279" z3="0.54382204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.47079303" y3="-3.80077976" z3="1.64895544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.50535948" y3="-2.39409353" z3="1.12451902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.03251274" y3="-1.92941306" z3="2.6196103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04025179" y3="-0.84941014" z3="2.37764759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.33007944" y3="-2.04756339" z3="3.46603977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.43331691" y3="-2.35968069" z3="3.05729264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.42321354" y3="-3.42746948" z3="3.34046607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.13251954" y3="-2.26337338" z3="2.20700774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.9873327" y3="-1.54712568" z3="4.23723297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00908703" y3="-1.89657494" z3="4.46895961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.0370988" y3="-0.47797401" z3="3.97030755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14141937" y3="-1.72938278" z3="5.46523307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19212633" y3="-0.96100868" z3="6.88288963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64949512" y3="-1.79882998" z3="6.40639275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43269807" y3="-1.32125422" z3="7.90061815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27647686" y3="0.25954006" z3="6.95588621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83193609" y3="1.11332824" z3="7.38808367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99397907" y3="0.56693769" z3="5.93076718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.014053" y3="0.01201711" z3="7.77795244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.53652906" y3="-0.84851586" z3="7.35126503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30233115" y3="-0.28966641" z3="8.80341055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91616019" y3="1.22242606" z3="7.84878961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3625972" y3="2.08114842" z3="8.27316822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2021162" y3="1.52094013" z3="6.82272016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17408331" y3="0.96822186" z3="8.67511757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76505775" y3="0.13541088" z3="8.25393411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82372957" y3="1.85963412" z3="8.70566493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91906578" y3="0.7016622" z3="9.71627648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15003536" y3="-2.90585808" z3="6.00803556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32745544" y3="-2.71053374" z3="7.08809059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.46265272" y3="-0.68976114" z3="6.09900465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5462979" y3="0.29666975" z3="5.62682036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2971198" y3="1.88152659" z3="10.38158255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.2828669" y3="1.85263088" z3="10.81790523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01754649" y3="1.97765662" z3="11.21169821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37027139" y3="2.79480162" z3="9.76432224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57410653" y3="0.62967702" z3="9.55411961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52040078" y3="-0.26850644" z3="10.19296244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60435414" y3="0.66861184" z3="9.15396806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.58240746" y3="0.46137543" z3="8.39537274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.56149827" y3="0.38292646" z3="8.80539168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.62341426" y3="1.34486236" z3="7.73436433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.90701732" y3="-0.79209557" z3="7.61083668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.67884445" y3="-1.92626572" z3="8.13642179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81555645" y3="-0.68092618" z3="6.97495415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5182,-2.7213,1.4195;-3.1806,-2.5953,.5438;-2.4708,-3.8008,1.649;-1.5054,-2.3941,1.1245;-3.0325,-1.9294,2.6196;-3.0403,-.8494,2.3776;-2.3301,-2.0476,3.466;-4.4333,-2.3597,3.0573;-4.4232,-3.4275,3.3405;-5.1325,-2.2634,2.207;-4.9873,-1.5471,4.2372;-6.0091,-1.8966,4.469;-5.0371,-.478,3.9703;-4.1414,-1.7294,5.4652;-2.1921,-.961,6.8829;-1.6495,-1.7988,6.4064;-2.4327,-1.3213,7.9006;-1.2765,.2595,6.9559;-1.8319,1.1133,7.3881;-.994,.5669,5.9308;-.0141,.012,7.778;.5365,-.8485,7.3513;-.3023,-.2897,8.8034;.9162,1.2224,7.8488;.3626,2.0811,8.2732;1.2021,1.5209,6.8227;2.1741,.9682,8.6751;2.7651,.1354,8.2539;2.8237,1.8596,8.7057;1.9191,.7017,9.7163;-4.15,-2.9059,6.008;-4.3275,-2.7105,7.0881;-3.4627,-.6898,6.099;-3.5463,.2967,5.6268;-5.2971,1.8815,10.3816;-4.2829,1.8526,10.8179;-6.0175,1.9777,11.2117;-5.3703,2.7948,9.7643;-5.5741,.6297,9.5541;-5.5204,-.2685,10.193;-6.6044,.6686,9.154;-4.5824,.4614,8.3954;-3.5615,.3829,8.8054;-4.6234,1.3449,7.7344;-4.907,-.7921,7.6108;-4.6788,-1.9263,8.1364;-5.8156,-.6809,6.975;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265005345731</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">0.001175281520 0.000190235539 0.024404085922 0.008426684303</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981355 -0.000200971 0.000097170 0.000168736 0.000199319 0.000355867 0.000448653 0.000770206 0.001052606 0.001176651 0.001511800 0.001824147 0.002383154 0.002854005 0.002969737 0.003193117 0.004258241 0.004868652 0.005917340 0.007081335 0.007464192 0.011431729 0.013937060 0.014092903 0.016721481 0.018952639 0.021161319 0.024139244 0.026474381 0.027906740 0.028517117 0.029482446 0.030132495 0.033984965 0.037321293 0.039548167 0.042119367 0.042612995 0.043048313 0.045553247 0.049666260 0.051122512 0.051580501 0.051710880 0.053354253 0.055129485 0.059885356 0.063668290 0.064325530 0.067201207 0.067725527 0.069886622 0.074059412 0.075753107 0.077381585 0.078379666 0.079389142 0.080434879 0.081283502 0.086625134 0.091714169 0.093324152 0.100144088 0.108928245 0.110387026 0.111595478 0.111826526 0.112928717 0.117035704 0.119902160 0.129195072 0.131556699 0.135648996 0.141074328 0.143875602 0.148586555 0.151548636 0.152674069 0.162701120 0.163884920 0.164996164 0.170444494 0.172173853 0.183222801 0.196008182 0.203351188 0.209670334 0.217934692 0.232832486 0.236758642 0.258457882 0.261312934 0.274224076 0.297996803 0.338032711 0.364928894 0.396447732 0.420791792 0.492503219 0.536060279 0.545098643 0.572844442 0.591547464 0.614004776 0.633529272 0.700298838 0.746874469 0.759875711 0.766653972 0.767845394 0.771273041 0.774284101 0.789769620 0.790215070 0.794729838 0.797448839 0.801231955 0.814190100 0.827728157 0.836876978 0.843827791 0.851966576 0.865358574 0.876682226 0.886864673 0.891645373 0.895625314 0.909785753 0.924929714 0.928701051 0.930545440 0.937062225 1.065264166 1.090185142 1.280919222</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">17</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.53253533" y3="-2.74125641" z3="1.41270676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.19245068" y3="-2.61291399" z3="0.53676637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.48832109" y3="-3.81965127" z3="1.6445519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52037402" y3="-2.41849761" z3="1.12089911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.04222718" y3="-1.94436084" z3="2.60859805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04428938" y3="-0.86563251" z3="2.36283878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.339039" y3="-2.06380721" z3="3.45398281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44429324" y3="-2.36209538" z3="3.05265589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.44195307" y3="-3.42859073" z3="3.34104487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.14710611" y3="-2.2634561" z3="2.20534855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.98390967" y3="-1.5373479" z3="4.23244124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00958275" y3="-1.87412206" z3="4.47212354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.0233633" y3="-0.46856927" z3="3.96088975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13450402" y3="-1.72189123" z3="5.45841596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.64212669" y3="-1.79089202" z3="6.40069553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42803131" y3="-1.31953877" z3="7.89553779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27237626" y3="0.26610972" z3="6.95815046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83003162" y3="1.11810799" z3="7.39110299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9872287" y3="0.5766486" z3="5.93461348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01193804" y3="0.0180532" z3="7.78328292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5411294" y3="-0.84057966" z3="7.35595429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30292779" y3="-0.28677966" z3="8.80711141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91647816" y3="1.22956198" z3="7.86028888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36031969" y3="2.08638594" z3="8.28513635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20546468" y3="1.53122143" z3="6.83590802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17209153" y3="0.97498274" z3="8.69015961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76610192" y3="0.14465305" z3="8.26816417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82010263" y3="1.86761529" z3="8.72605051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9138013" y3="0.70444116" z3="9.72965503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.14205341" y3="-2.89956836" z3="5.9985092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32096519" y3="-2.70666997" z3="7.07913772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45657846" y3="-0.68323954" z3="6.09501477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.540579" y3="0.30431274" z3="5.62530332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29459705" y3="1.87360233" z3="10.38582748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.2809536" y3="1.84261468" z3="10.82330824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01599901" y3="1.9668677" z3="11.215422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36659808" y3="2.78923485" z3="9.77200834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57106189" y3="0.62504069" z3="9.55327468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5183937" y3="-0.27551399" z3="10.18879837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60080739" y3="0.66587557" z3="9.15214005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5781027" y3="0.46069453" z3="8.39500204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55768591" y3="0.38088986" z3="8.80594229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.61840278" y3="1.34640711" z3="7.73695145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.90170147" y3="-0.79024131" z3="7.60597062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.67357501" y3="-1.92599655" z3="8.1283857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80983068" y3="-0.67733937" z3="6.96992044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5325,-2.7413,1.4127;-3.1925,-2.6129,.5368;-2.4883,-3.8197,1.6446;-1.5204,-2.4185,1.1209;-3.0422,-1.9444,2.6086;-3.0443,-.8656,2.3628;-2.339,-2.0638,3.454;-4.4443,-2.3621,3.0527;-4.442,-3.4286,3.341;-5.1471,-2.2635,2.2053;-4.9839,-1.5373,4.2324;-6.0096,-1.8741,4.4721;-5.0234,-.4686,3.9609;-4.1345,-1.7219,5.4584;-2.1865,-.9554,6.8794;-1.6421,-1.7909,6.4007;-2.428,-1.3195,7.8955;-1.2724,.2661,6.9582;-1.83,1.1181,7.3911;-.9872,.5766,5.9346;-.0119,.0181,7.7833;.5411,-.8406,7.356;-.3029,-.2868,8.8071;.9165,1.2296,7.8603;.3603,2.0864,8.2851;1.2055,1.5312,6.8359;2.1721,.975,8.6902;2.7661,.1447,8.2682;2.8201,1.8676,8.7261;1.9138,.7044,9.7297;-4.1421,-2.8996,5.9985;-4.321,-2.7067,7.0791;-3.4566,-.6832,6.095;-3.5406,.3043,5.6253;-5.2946,1.8736,10.3858;-4.281,1.8426,10.8233;-6.016,1.9669,11.2154;-5.3666,2.7892,9.772;-5.5711,.625,9.5533;-5.5184,-.2755,10.1888;-6.6008,.6659,9.1521;-4.5781,.4607,8.395;-3.5577,.3809,8.8059;-4.6184,1.3464,7.737;-4.9017,-.7902,7.606;-4.6736,-1.926,8.1284;-5.8098,-.6773,6.9699;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265006069448</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">0.001925273726 0.000281255515 0.040931987400 0.008415486096</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981181 -0.000509676 0.000097276 0.000168790 0.000199428 0.000363934 0.000452219 0.000770280 0.001052564 0.001177357 0.001511253 0.001824102 0.002387288 0.002857357 0.002969675 0.003194186 0.004309060 0.004957518 0.005924066 0.007263038 0.007792445 0.011437749 0.013938286 0.014093508 0.016721686 0.018951572 0.021161447 0.024139342 0.026474386 0.027906682 0.028517130 0.029483033 0.030132569 0.033984991 0.037321285 0.039548879 0.042119333 0.042613505 0.043048364 0.045553212 0.049665116 0.051232670 0.051580266 0.051712089 0.053376624 0.055165721 0.059885122 0.063668256 0.064326743 0.067204141 0.067726305 0.069895845 0.074064079 0.075753815 0.077392551 0.078380270 0.079389216 0.080434347 0.081283443 0.086625907 0.091713420 0.093324047 0.100144483 0.108930019 0.110387550 0.111597777 0.111827154 0.112950913 0.117035814 0.119902482 0.129194894 0.131559961 0.135651221 0.141074647 0.143875601 0.148586802 0.151549141 0.152673449 0.162708749 0.163885412 0.164996015 0.170443822 0.172173380 0.183243062 0.196009182 0.203351082 0.209670449 0.217932544 0.232833513 0.236758499 0.258469704 0.261313201 0.274232186 0.298048297 0.338544051 0.364966801 0.396465600 0.420911123 0.492545280 0.536060721 0.545099941 0.572857997 0.591550000 0.614007811 0.633570105 0.700317904 0.746874480 0.759885843 0.766654097 0.767845327 0.771273286 0.774286712 0.789771632 0.790223278 0.794730051 0.797449130 0.801232164 0.814231331 0.827728757 0.836876918 0.843827763 0.852055260 0.865358567 0.876825591 0.886864953 0.891645867 0.895626011 0.909791775 0.924931207 0.928700603 0.930546542 0.937062158 1.065265933 1.090184962 1.280918986</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">18</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.54950179" y3="-2.76238898" z3="1.40589652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.21466727" y3="-2.62843481" z3="0.53346894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52365019" y3="-3.84219732" z3="1.64153676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52994625" y3="-2.4594296" z3="1.10285518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.04214868" y3="-1.95142447" z3="2.6034163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03310482" y3="-0.87305558" z3="2.35396649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.33643056" y3="-2.07629241" z3="3.44627287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44728662" y3="-2.35518069" z3="3.05144262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.45216223" y3="-3.4212775" z3="3.34019332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.14989014" y3="-2.25192056" z3="2.20497883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.98125848" y3="-1.52908138" z3="4.2293403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00478304" y3="-1.86423107" z3="4.46896465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.02016203" y3="-0.46163056" z3="3.95688481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18171113" y3="-0.95098747" z3="6.87453481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63552003" y3="-1.78319925" z3="6.39219525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42271392" y3="-1.32014846" z3="7.88900628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2699684" y3="0.27205531" z3="6.95921711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.83002541" y3="1.12180734" z3="7.39348323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.98287552" y3="0.58627652" z3="5.93736115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01125631" y3="0.02354203" z3="7.78683525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54456352" y3="-0.83261917" z3="7.35803744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30455582" y3="-0.28539712" z3="8.80880897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91478629" y3="1.23653205" z3="7.8708609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35573803" y3="2.09099575" z3="8.29675898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20663708" y3="1.54208413" z3="6.84841785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1681166" y3="0.981515" z3="8.70405343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76491279" y3="0.15348118" z3="8.28153227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81446184" y3="1.8750704" z3="8.74467614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9070231" y3="0.70744583" z3="9.74186225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.13633382" y3="-2.89483423" z3="5.99106227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31505164" y3="-2.70436951" z3="7.07222968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45221416" y3="-0.67817976" z3="6.09132121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5375046" y3="0.31028006" z3="5.62372485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29155617" y3="1.86690165" z3="10.38935022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27834532" y3="1.83408527" z3="10.82775019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01374735" y3="1.95795864" z3="11.21848521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36252832" y3="2.78441764" z3="9.77820734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5677753" y3="0.62098227" z3="9.55279958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51595585" y3="-0.28151269" z3="10.18566394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59716365" y3="0.66336585" z3="9.15084034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57390267" y3="0.45969424" z3="8.39491239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55378091" y3="0.3788664" z3="8.80637735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.61384352" y3="1.34696856" z3="7.73896642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89695191" y3="-0.78942318" z3="7.6030379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66789515" y3="-1.92619958" z3="8.12284402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80520061" y3="-0.67564696" z3="6.96735702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5495,-2.7624,1.4059;-3.2147,-2.6284,.5335;-2.5237,-3.8422,1.6415;-1.5299,-2.4594,1.1029;-3.0421,-1.9514,2.6034;-3.0331,-.8731,2.354;-2.3364,-2.0763,3.4463;-4.4473,-2.3552,3.0514;-4.4522,-3.4213,3.3402;-5.1499,-2.2519,2.205;-4.9813,-1.5291,4.2293;-6.0048,-1.8642,4.469;-5.0202,-.4616,3.9569;-4.1304,-1.7159,5.4536;-2.1817,-.951,6.8745;-1.6355,-1.7832,6.3922;-2.4227,-1.3201,7.889;-1.27,.2721,6.9592;-1.83,1.1218,7.3935;-.9829,.5863,5.9374;-.0113,.0235,7.7868;.5446,-.8326,7.358;-.3046,-.2854,8.8088;.9148,1.2365,7.8709;.3557,2.091,8.2968;1.2066,1.5421,6.8484;2.1681,.9815,8.7041;2.7649,.1535,8.2815;2.8145,1.8751,8.7447;1.907,.7074,9.7419;-4.1363,-2.8948,5.9911;-4.3151,-2.7044,7.0722;-3.4522,-.6782,6.0913;-3.5375,.3103,5.6237;-5.2916,1.8669,10.3894;-4.2783,1.8341,10.8278;-6.0137,1.958,11.2185;-5.3625,2.7844,9.7782;-5.5678,.621,9.5528;-5.516,-.2815,10.1857;-6.5972,.6634,9.1508;-4.5739,.4597,8.3949;-3.5538,.3789,8.8064;-4.6138,1.347,7.739;-4.897,-.7894,7.603;-4.6679,-1.9262,8.1228;-5.8052,-.6756,6.9674;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265000992309</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">0.002979256638 0.000454042381 0.029388188168 0.008423990798</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981274 -0.000962595 0.000097282 0.000168848 0.000199431 0.000376727 0.000459213 0.000770691 0.001058596 0.001177293 0.001516928 0.001825466 0.002387085 0.002899608 0.002971560 0.003194137 0.004377950 0.005041878 0.005923860 0.007313663 0.008689774 0.011474177 0.013945677 0.014105020 0.016724556 0.018952667 0.021161853 0.024139683 0.026474385 0.027906677 0.028517273 0.029485164 0.030132761 0.033985359 0.037321292 0.039549292 0.042119590 0.042617555 0.043048570 0.045553456 0.049665715 0.051498295 0.051581534 0.051717250 0.053429075 0.055259115 0.059886061 0.063670744 0.064326730 0.067218151 0.067730774 0.069903725 0.074065011 0.075754540 0.077396139 0.078381384 0.079391940 0.080435782 0.081283375 0.086630382 0.091723308 0.093325877 0.100145055 0.108938187 0.110388275 0.111604577 0.111827707 0.112993830 0.117035780 0.119904538 0.129194807 0.131570214 0.135655370 0.141076323 0.143876282 0.148586986 0.151565781 0.152677608 0.162721522 0.163885576 0.164995793 0.170443461 0.172173063 0.183287251 0.196012787 0.203350964 0.209670420 0.217933582 0.232841867 0.236754700 0.258515108 0.261316608 0.274247948 0.298188210 0.339703707 0.365052343 0.396510694 0.421217662 0.492633290 0.536062746 0.545106801 0.572887383 0.591557570 0.614014786 0.633682949 0.700401060 0.746874799 0.759971677 0.766655470 0.767845370 0.771277048 0.774293740 0.789771804 0.790223291 0.794729964 0.797449205 0.801232152 0.814320978 0.827729847 0.836878962 0.843827950 0.852345198 0.865358589 0.877045244 0.886867606 0.891646185 0.895627255 0.909820867 0.924931957 0.928700698 0.930553614 0.937063500 1.065270762 1.090186336 1.280918276</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">19</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.56247775" y3="-2.78171013" z3="1.39790728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.22671858" y3="-2.65004851" z3="0.52548378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.53275354" y3="-3.85794333" z3="1.63806985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5489705" y3="-2.47567312" z3="1.09659584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05062647" y3="-1.96892457" z3="2.5917603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03495695" y3="-0.89184782" z3="2.33883842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34459822" y3="-2.0949852" z3="3.43386877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4574291" y3="-2.35935778" z3="3.04667211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.47214477" y3="-3.42402029" z3="3.34225294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.16291321" y3="-2.25355732" z3="2.20256974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97583108" y3="-1.51722858" z3="4.22434505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.006902" y3="-1.83484288" z3="4.47326141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99928452" y3="-0.44883306" z3="3.94671845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.123246" y3="-1.70792489" z3="5.44707566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17648018" y3="-0.94618823" z3="6.87222048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62884839" y3="-1.77579619" z3="6.38718305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41778957" y3="-1.31949589" z3="7.88506442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26675762" y3="0.2777438" z3="6.9619186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82891636" y3="1.12555167" z3="7.397125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9781449" y3="0.59503313" z3="5.94151954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00959253" y3="0.02883496" z3="7.79149751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54877886" y3="-0.82490707" z3="7.36125917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30467636" y3="-0.28392081" z3="8.81172278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91369667" y3="1.24327527" z3="7.88150307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.351724" y3="2.09539622" z3="8.3082242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20770513" y3="1.55228341" z3="6.86081514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16500696" y3="0.98816449" z3="8.71753732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76410257" y3="0.16191513" z3="8.29488288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80988521" y3="1.88248343" z3="8.76202989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90131489" y3="0.71134468" z3="9.75389349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.12958899" y3="-2.88836498" z3="5.98102474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31008156" y3="-2.70120776" z3="7.06300173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44670378" y3="-0.6718134" z3="6.08899663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53192509" y3="0.31806991" z3="5.62438894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28880888" y3="1.86007973" z3="10.39330116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27596849" y3="1.82581173" z3="10.83246406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01166454" y3="1.9491596" z3="11.22206582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.35898528" y3="2.7792613" z3="9.78456499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56465952" y3="0.61648847" z3="9.55313182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51360548" y3="-0.28773362" z3="10.18358515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59368906" y3="0.66026702" z3="9.15041803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56973091" y3="0.45831404" z3="8.39571945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55008834" y3="0.37604177" z3="8.80806244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.60876023" y3="1.34765917" z3="7.74250504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89196525" y3="-0.78823211" z3="7.59926616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66350763" y3="-1.92681703" z3="8.11558025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79990666" y3="-0.67246709" z3="6.96345927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5625,-2.7817,1.3979;-3.2267,-2.65,.5255;-2.5328,-3.8579,1.6381;-1.549,-2.4757,1.0966;-3.0506,-1.9689,2.5918;-3.035,-.8918,2.3388;-2.3446,-2.095,3.4339;-4.4574,-2.3594,3.0467;-4.4721,-3.424,3.3423;-5.1629,-2.2536,2.2026;-4.9758,-1.5172,4.2243;-6.0069,-1.8348,4.4733;-4.9993,-.4488,3.9467;-4.1232,-1.7079,5.4471;-2.1765,-.9462,6.8722;-1.6288,-1.7758,6.3872;-2.4178,-1.3195,7.8851;-1.2668,.2777,6.9619;-1.8289,1.1256,7.3971;-.9781,.595,5.9415;-.0096,.0288,7.7915;.5488,-.8249,7.3613;-.3047,-.2839,8.8117;.9137,1.2433,7.8815;.3517,2.0954,8.3082;1.2077,1.5523,6.8608;2.165,.9882,8.7175;2.7641,.1619,8.2949;2.8099,1.8825,8.762;1.9013,.7113,9.7539;-4.1296,-2.8884,5.981;-4.3101,-2.7012,7.063;-3.4467,-.6718,6.089;-3.5319,.3181,5.6244;-5.2888,1.8601,10.3933;-4.276,1.8258,10.8325;-6.0117,1.9492,11.2221;-5.359,2.7793,9.7846;-5.5647,.6165,9.5531;-5.5136,-.2877,10.1836;-6.5937,.6603,9.1504;-4.5697,.4583,8.3957;-3.5501,.376,8.8081;-4.6088,1.3477,7.7425;-4.892,-.7882,7.5993;-4.6635,-1.9268,8.1156;-5.7999,-.6725,6.9635;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265001547990</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">0.003208482391 0.000508700671 0.039141178190 0.008420819243</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981374 -0.000957464 0.000098244 0.000168976 0.000199658 0.000376074 0.000459057 0.000770713 0.001060213 0.001177258 0.001522746 0.001826147 0.002388536 0.002945067 0.002986101 0.003194886 0.004425332 0.005074586 0.005925860 0.007323124 0.009467202 0.011559380 0.013963789 0.014151545 0.016732544 0.018958296 0.021162160 0.024143470 0.026474390 0.027906679 0.028518769 0.029485211 0.030132835 0.033986818 0.037321279 0.039549805 0.042120728 0.042629809 0.043049303 0.045554669 0.049670588 0.051578625 0.051703578 0.051941366 0.053479309 0.055372819 0.059885342 0.063670145 0.064326557 0.067242688 0.067734261 0.069914872 0.074065651 0.075754644 0.077395475 0.078381188 0.079391912 0.080437159 0.081283296 0.086646384 0.091749985 0.093329069 0.100145999 0.108949827 0.110389178 0.111612344 0.111828375 0.113035496 0.117036745 0.119912286 0.129194880 0.131582492 0.135661613 0.141080616 0.143878809 0.148587531 0.151612456 0.152687980 0.162757549 0.163885449 0.164997123 0.170444922 0.172174176 0.183357198 0.196013788 0.203351809 0.209671462 0.217942845 0.232844870 0.236751527 0.258558343 0.261323421 0.274254812 0.298289969 0.341309100 0.365152863 0.396581716 0.421688550 0.492735538 0.536065477 0.545117536 0.572934769 0.591573672 0.614028351 0.633942980 0.700551816 0.746875629 0.760217199 0.766661005 0.767845317 0.771281344 0.774299348 0.789771761 0.790223399 0.794729912 0.797449404 0.801232165 0.814414762 0.827731780 0.836881427 0.843828347 0.852967304 0.865358590 0.877256900 0.886875492 0.891646180 0.895629157 0.909830448 0.924937278 0.928702168 0.930554144 0.937063592 1.065289294 1.090188223 1.280921737</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">20</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.57938476" y3="-2.80277118" z3="1.39194964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.24689999" y3="-2.66947307" z3="0.52178199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.56473956" y3="-3.88029835" z3="1.63871544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.55858277" y3="-2.5148143" z3="1.08018551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05495034" y3="-1.9745934" z3="2.58355018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03236321" y3="-0.89929405" z3="2.3234008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34729186" y3="-2.10192092" z3="3.42406436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46230404" y3="-2.35380705" z3="3.04453982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.48141004" y3="-3.41680796" z3="3.34308777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.16980642" y3="-2.24750831" z3="2.20222424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97360718" y3="-1.50971241" z3="4.21987553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00072615" y3="-1.82634855" z3="4.46847101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99740579" y3="-0.44395747" z3="3.94001614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11883514" y3="-1.70151706" z3="5.44111699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17146991" y3="-0.94142844" z3="6.86750847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62172595" y3="-1.76795406" z3="6.37952051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41327695" y3="-1.3196135" z3="7.87849093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26357767" y3="0.28373673" z3="6.96408726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82813135" y3="1.12925618" z3="7.40065936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97230955" y3="0.60506322" z3="5.94556701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00821534" y3="0.03426873" z3="7.79664687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55292153" y3="-0.81723209" z3="7.36557869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30574615" y3="-0.28197637" z3="8.81513187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91295965" y3="1.24996419" z3="7.8931105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34823163" y3="2.0999373" z3="8.3204207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20987854" y3="1.56244369" z3="6.87425297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16210877" y3="0.9947724" z3="8.73252797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76465467" y3="0.17142048" z3="8.30888376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80487005" y3="1.89056986" z3="8.78245555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89549877" y3="0.71368108" z3="9.76712782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.12345945" y3="-2.88295538" z3="5.97287286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30408099" y3="-2.69779433" z3="7.05513347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4417364" y3="-0.66624125" z3="6.08435451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52758199" y3="0.32454084" z3="5.62186473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28578877" y3="1.85300194" z3="10.39712399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.273387" y3="1.81713471" z3="10.83713377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00943575" y3="1.93945748" z3="11.22550809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.35525155" y3="2.77417764" z3="9.79132898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56101075" y3="0.61220551" z3="9.55262482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51071511" y3="-0.29407243" z3="10.18019162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58964222" y3="0.65744222" z3="9.14907729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56495856" y3="0.45755074" z3="8.39563386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.5457991" y3="0.37352944" z3="8.80878121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.60306266" y3="1.34900418" z3="7.74525633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88698435" y3="-0.78645927" z3="7.59532604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65824788" y3="-1.9263683" z3="8.10854227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.794705" y3="-0.66890177" z3="6.95964834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5794,-2.8028,1.3919;-3.2469,-2.6695,.5218;-2.5647,-3.8803,1.6387;-1.5586,-2.5148,1.0802;-3.055,-1.9746,2.5836;-3.0324,-.8993,2.3234;-2.3473,-2.1019,3.4241;-4.4623,-2.3538,3.0445;-4.4814,-3.4168,3.3431;-5.1698,-2.2475,2.2022;-4.9736,-1.5097,4.2199;-6.0007,-1.8263,4.4685;-4.9974,-.444,3.94;-4.1188,-1.7015,5.4411;-2.1715,-.9414,6.8675;-1.6217,-1.768,6.3795;-2.4133,-1.3196,7.8785;-1.2636,.2837,6.9641;-1.8281,1.1293,7.4007;-.9723,.6051,5.9456;-.0082,.0343,7.7966;.5529,-.8172,7.3656;-.3057,-.282,8.8151;.913,1.25,7.8931;.3482,2.0999,8.3204;1.2099,1.5624,6.8743;2.1621,.9948,8.7325;2.7647,.1714,8.3089;2.8049,1.8906,8.7825;1.8955,.7137,9.7671;-4.1235,-2.883,5.9729;-4.3041,-2.6978,7.0551;-3.4417,-.6662,6.0844;-3.5276,.3245,5.6219;-5.2858,1.853,10.3971;-4.2734,1.8171,10.8371;-6.0094,1.9395,11.2255;-5.3553,2.7742,9.7913;-5.561,.6122,9.5526;-5.5107,-.2941,10.1802;-6.5896,.6574,9.1491;-4.565,.4576,8.3956;-3.5458,.3735,8.8088;-4.6031,1.349,7.7453;-4.887,-.7865,7.5953;-4.6582,-1.9264,8.1085;-5.7947,-.6689,6.9596;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265008078604</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">0.002517714402 0.000428310978 0.028348858133 0.008421759257</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981286 -0.000653663 0.000101047 0.000169099 0.000201885 0.000384291 0.000461083 0.000770897 0.001060371 0.001177265 0.001524588 0.001826184 0.002390071 0.002953746 0.003005329 0.003196187 0.004455131 0.005082544 0.005935039 0.007325457 0.009775540 0.011639834 0.013975298 0.014236555 0.016737711 0.018959329 0.021163354 0.024152633 0.026474449 0.027907382 0.028523888 0.029486095 0.030132819 0.033989488 0.037321274 0.039555409 0.042122479 0.042648007 0.043050441 0.045557783 0.049670215 0.051578583 0.051707419 0.052348639 0.053540195 0.055453891 0.059885172 0.063669813 0.064327054 0.067255267 0.067734166 0.069925355 0.074068753 0.075754689 0.077394936 0.078381068 0.079392004 0.080436420 0.081283177 0.086649105 0.091755621 0.093328809 0.100148815 0.108956555 0.110389967 0.111617868 0.111828699 0.113067439 0.117038076 0.119917798 0.129194819 0.131599799 0.135666683 0.141085247 0.143881944 0.148587970 0.151655734 0.152700250 0.162772303 0.163884802 0.164997919 0.170446044 0.172175716 0.183402830 0.196013835 0.203355046 0.209672627 0.217966006 0.232848976 0.236750554 0.258602578 0.261336989 0.274262492 0.298354847 0.342498456 0.365206127 0.396634000 0.422007988 0.492778315 0.536068781 0.545140512 0.573011333 0.591596092 0.614041651 0.634179915 0.700653381 0.746877046 0.760486809 0.766665630 0.767845231 0.771284873 0.774299693 0.789771728 0.790223372 0.794729759 0.797449389 0.801232143 0.814475683 0.827733304 0.836885577 0.843829655 0.853704527 0.865358796 0.877397172 0.886885179 0.891646943 0.895631373 0.909849948 0.924941700 0.928705105 0.930556525 0.937063533 1.065301801 1.090190305 1.280924711</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">21</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.59458119" y3="-2.82342106" z3="1.38385552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.26361248" y3="-2.68546011" z3="0.51548898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.58428591" y3="-3.89905446" z3="1.63110966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.57589812" y3="-2.54018645" z3="1.07296783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05986967" y3="-1.99127296" z3="2.57509342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02771403" y3="-0.91640683" z3="2.3134978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34946446" y3="-2.12272067" z3="3.41323272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.47036366" y3="-2.35490132" z3="3.0414179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.49984565" y3="-3.41718623" z3="3.34383184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.17922258" y3="-2.24280204" z3="2.20113352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.96787575" y3="-1.49791498" z3="4.21581586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00211703" y3="-1.79799969" z3="4.47297059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97771918" y3="-0.43121585" z3="3.93187473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11157791" y3="-1.69406685" z3="5.43534903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16594043" y3="-0.93658333" z3="6.8646966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61460444" y3="-1.76015194" z3="6.37354665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.407444" y3="-1.31928239" z3="7.87392384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26058837" y3="0.28971321" z3="6.96630086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82748051" y3="1.1330868" z3="7.40390524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96803444" y3="0.61420121" z3="5.94934568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00681571" y3="0.03988421" z3="7.80077985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55683729" y3="-0.80920442" z3="7.3682383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30625618" y3="-0.28027907" z3="8.81747056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91166226" y3="1.25703673" z3="7.90346954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34412913" y3="2.10459825" z3="8.33191154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21062052" y3="1.57320652" z3="6.88640184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15894303" y3="1.00154719" z3="8.74539612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76363861" y3="0.18009144" z3="8.32145583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8001406" y3="1.8979585" z3="8.79890806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89028983" y3="0.71764526" z3="9.77851394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.11629301" y3="-2.87706501" z3="5.96360145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.2984192" y3="-2.69515137" z3="7.04668688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43605208" y3="-0.66027608" z3="6.08204309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52246943" y3="0.33170582" z3="5.62216848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28410869" y3="1.8456852" z3="10.4007887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27215685" y3="1.80839587" z3="10.84172879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00859711" y3="1.92960842" z3="11.22868132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.35290162" y3="2.76873401" z3="9.79778356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55852511" y3="0.60750892" z3="9.552201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50892994" y3="-0.30067831" z3="10.17704802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5867169" y3="0.65404433" z3="9.14766614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56124785" y3="0.45631728" z3="8.39584683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.54245886" y3="0.3715092" z3="8.80974961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.59900294" y3="1.34949983" z3="7.74784142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88194617" y3="-0.78559577" z3="7.59176893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65316037" y3="-1.92694238" z3="8.10194817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78944747" y3="-0.66682137" z3="6.9558956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5946,-2.8234,1.3839;-3.2636,-2.6855,.5155;-2.5843,-3.8991,1.6311;-1.5759,-2.5402,1.073;-3.0599,-1.9913,2.5751;-3.0277,-.9164,2.3135;-2.3495,-2.1227,3.4132;-4.4704,-2.3549,3.0414;-4.4998,-3.4172,3.3438;-5.1792,-2.2428,2.2011;-4.9679,-1.4979,4.2158;-6.0021,-1.798,4.473;-4.9777,-.4312,3.9319;-4.1116,-1.6941,5.4353;-2.1659,-.9366,6.8647;-1.6146,-1.7602,6.3735;-2.4074,-1.3193,7.8739;-1.2606,.2897,6.9663;-1.8275,1.1331,7.4039;-.968,.6142,5.9493;-.0068,.0399,7.8008;.5568,-.8092,7.3682;-.3063,-.2803,8.8175;.9117,1.257,7.9035;.3441,2.1046,8.3319;1.2106,1.5732,6.8864;2.1589,1.0015,8.7454;2.7636,.1801,8.3215;2.8001,1.898,8.7989;1.8903,.7176,9.7785;-4.1163,-2.8771,5.9636;-4.2984,-2.6952,7.0467;-3.4361,-.6603,6.082;-3.5225,.3317,5.6222;-5.2841,1.8457,10.4008;-4.2722,1.8084,10.8417;-6.0086,1.9296,11.2287;-5.3529,2.7687,9.7978;-5.5585,.6075,9.5522;-5.5089,-.3007,10.177;-6.5867,.654,9.1477;-4.5612,.4563,8.3958;-3.5425,.3715,8.8097;-4.599,1.3495,7.7478;-4.8819,-.7856,7.5918;-4.6532,-1.9269,8.1019;-5.7894,-.6668,6.9559;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265011553370</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">0.001963592325 0.000345612688 0.029757642584 0.008425601825</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121981071 -0.000440745 0.000105916 0.000170657 0.000207603 0.000407379 0.000472350 0.000771342 0.001061491 0.001177380 0.001527373 0.001826476 0.002392974 0.002955253 0.003015962 0.003198269 0.004477404 0.005085186 0.005948076 0.007326402 0.009880515 0.011680673 0.013979867 0.014317344 0.016740198 0.018959262 0.021164683 0.024166179 0.026474586 0.027908627 0.028531584 0.029494897 0.030132972 0.033992486 0.037321261 0.039561777 0.042123654 0.042668413 0.043051876 0.045561601 0.049669882 0.051578425 0.051708444 0.052703371 0.053570988 0.055472571 0.059889849 0.063677657 0.064329491 0.067264636 0.067735653 0.069941115 0.074076377 0.075754679 0.077395419 0.078382394 0.079399081 0.080442709 0.081283072 0.086649240 0.091755178 0.093333528 0.100156753 0.108959426 0.110390704 0.111620088 0.111828859 0.113074509 0.117039518 0.119917330 0.129195176 0.131607030 0.135670990 0.141088598 0.143884158 0.148588561 0.151684519 0.152704467 0.162790144 0.163884242 0.164999818 0.170447797 0.172178425 0.183420495 0.196014790 0.203362005 0.209676260 0.218075397 0.232848613 0.236755528 0.258613769 0.261346199 0.274262184 0.298356264 0.343099177 0.365214028 0.396663332 0.422146811 0.492781035 0.536068878 0.545146361 0.573066861 0.591616198 0.614053448 0.634413336 0.700711112 0.746879054 0.760780359 0.766671503 0.767845150 0.771287290 0.774301316 0.789772507 0.790229597 0.794729767 0.797449455 0.801232206 0.814492375 0.827733951 0.836887170 0.843831361 0.854241028 0.865359623 0.877450767 0.886893050 0.891648936 0.895632300 0.909849641 0.924950461 0.928708805 0.930563000 0.937063506 1.065316447 1.090192302 1.280928914</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">22</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.61112477" y3="-2.84317223" z3="1.37841181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.28125507" y3="-2.71102975" z3="0.510538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.60776984" y3="-3.91729855" z3="1.63726356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59058164" y3="-2.56994409" z3="1.05799683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06803474" y3="-1.99788367" z3="2.56400521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03201132" y3="-0.92584053" z3="2.29267271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.35771712" y3="-2.12664501" z3="3.40163621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.47710642" y3="-2.3523297" z3="3.03829353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.5102364" y3="-3.41242943" z3="3.34579912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.18928122" y3="-2.24160483" z3="2.20046564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.9656111" y3="-1.49129189" z3="4.21151168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99601172" y3="-1.78990913" z3="4.47002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97529735" y3="-0.42713043" z3="3.92469689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.10642676" y3="-1.68779359" z3="5.42916685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16012257" y3="-0.93155946" z3="6.85910182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.60627812" y3="-1.75125423" z3="6.36416656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40192274" y3="-1.32030349" z3="7.8661249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2571519" y3="0.29629006" z3="6.968675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82665526" y3="1.13679401" z3="7.40843498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96198017" y3="0.62591693" z3="5.95387726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00523695" y3="0.04526211" z3="7.80590029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56131807" y3="-0.80097315" z3="7.37146901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3071252" y3="-0.27973161" z3="8.82043197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91092578" y3="1.26368146" z3="7.91665923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34045588" y3="2.1085276" z3="8.34660822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21303168" y3="1.58457013" z3="6.90185302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15571127" y3="1.00702408" z3="8.76216005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76391646" y3="0.18889661" z3="8.33644578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79493984" y3="1.90483922" z3="8.8226497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88348713" y3="0.7174977" z3="9.79310659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.10911936" y3="-2.87157933" z3="5.95561164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29131193" y3="-2.69148814" z3="7.03895454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43056182" y3="-0.65453743" z3="6.0769371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51772743" y3="0.33827659" z3="5.61905164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28035708" y3="1.8392458" z3="10.40392323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26899496" y3="1.80003098" z3="10.84602954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00583336" y3="1.92087254" z3="11.23117005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34794125" y3="2.76424082" z3="9.80378694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55432945" y3="0.60392751" z3="9.55105614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50579548" y3="-0.30624577" z3="10.17309007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58204943" y3="0.65217497" z3="9.14554528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55583051" y3="0.45596769" z3="8.39529329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.53756627" y3="0.36961953" z3="8.81012973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.59269859" y3="1.35105775" z3="7.74986972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87605415" y3="-0.78368974" z3="7.58761701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.64666124" y3="-1.92615445" z3="8.09502041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78349947" y3="-0.66355717" z3="6.95212311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6111,-2.8432,1.3784;-3.2813,-2.711,.5105;-2.6078,-3.9173,1.6373;-1.5906,-2.5699,1.058;-3.068,-1.9979,2.564;-3.032,-.9258,2.2927;-2.3577,-2.1266,3.4016;-4.4771,-2.3523,3.0383;-4.5102,-3.4124,3.3458;-5.1893,-2.2416,2.2005;-4.9656,-1.4913,4.2115;-5.996,-1.7899,4.47;-4.9753,-.4271,3.9247;-4.1064,-1.6878,5.4292;-2.1601,-.9316,6.8591;-1.6063,-1.7513,6.3642;-2.4019,-1.3203,7.8661;-1.2572,.2963,6.9687;-1.8267,1.1368,7.4084;-.962,.6259,5.9539;-.0052,.0453,7.8059;.5613,-.801,7.3715;-.3071,-.2797,8.8204;.9109,1.2637,7.9167;.3405,2.1085,8.3466;1.213,1.5846,6.9019;2.1557,1.007,8.7622;2.7639,.1889,8.3364;2.7949,1.9048,8.8226;1.8835,.7175,9.7931;-4.1091,-2.8716,5.9556;-4.2913,-2.6915,7.039;-3.4306,-.6545,6.0769;-3.5177,.3383,5.6191;-5.2804,1.8392,10.4039;-4.269,1.8,10.846;-6.0058,1.9209,11.2312;-5.3479,2.7642,9.8038;-5.5543,.6039,9.5511;-5.5058,-.3062,10.1731;-6.582,.6522,9.1455;-4.5558,.456,8.3953;-3.5376,.3696,8.8101;-4.5927,1.3511,7.7499;-4.8761,-.7837,7.5876;-4.6467,-1.9262,8.095;-5.7835,-.6636,6.9521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265011744871</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">0.001776876689 0.000300639703 0.033960835023 0.008432989475</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121980814 -0.000391551 0.000111960 0.000172250 0.000219844 0.000433300 0.000534224 0.000771671 0.001066362 0.001177313 0.001532160 0.001826850 0.002399217 0.002955037 0.003018863 0.003201095 0.004503371 0.005085873 0.005972443 0.007327194 0.009899660 0.011698841 0.013980233 0.014390364 0.016738982 0.018957860 0.021167894 0.024177259 0.026474736 0.027910593 0.028539348 0.029507757 0.030133245 0.033995458 0.037321256 0.039568705 0.042124778 0.042688906 0.043053416 0.045566028 0.049669922 0.051578087 0.051709565 0.052985502 0.053591833 0.055470887 0.059894260 0.063698941 0.064336441 0.067274573 0.067741380 0.069964718 0.074094251 0.075755016 0.077394680 0.078383502 0.079409218 0.080458285 0.081282910 0.086659951 0.091767300 0.093352829 0.100172268 0.108961792 0.110391246 0.111621523 0.111828747 0.113074459 0.117040893 0.119917868 0.129196324 0.131610655 0.135673311 0.141090565 0.143884962 0.148588580 0.151701067 0.152705961 0.162800142 0.163884450 0.165001238 0.170449243 0.172181597 0.183428471 0.196016339 0.203370731 0.209679729 0.218180961 0.232848265 0.236787126 0.258626253 0.261362307 0.274262370 0.298356042 0.343397356 0.365213562 0.396675569 0.422191384 0.492789009 0.536068987 0.545147388 0.573101841 0.591633530 0.614060367 0.634563755 0.700748756 0.746881760 0.761065860 0.766675573 0.767846324 0.771292257 0.774303641 0.789776223 0.790255283 0.794730143 0.797449464 0.801232212 0.814492309 0.827734017 0.836893171 0.843834689 0.854667215 0.865360637 0.877453608 0.886902130 0.891651725 0.895632310 0.909854076 0.924952552 0.928718662 0.930579036 0.937067169 1.065329120 1.090194294 1.280930452</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">23</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.62674461" y3="-2.86346965" z3="1.3707229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.29930052" y3="-2.7189262" z3="0.50583041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.63629472" y3="-3.93815468" z3="1.62546676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6027404" y3="-2.60390492" z3="1.05057464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06989578" y3="-2.01300519" z3="2.55836978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02217308" y3="-0.9407586" z3="2.28838844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.35589382" y3="-2.1503397" z3="3.39279232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.48335551" y3="-2.35049893" z3="3.03612117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.52751041" y3="-3.41022593" z3="3.34572882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.19602407" y3="-2.23277086" z3="2.19984113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.95941702" y3="-1.47850259" z3="4.20758728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99670778" y3="-1.76081177" z3="4.47283262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.95520686" y3="-0.4133695" z3="3.91746931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09942951" y3="-1.68036791" z3="5.42382476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15484436" y3="-0.92715974" z3="6.85778541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59954043" y3="-1.74428479" z3="6.36052226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39648498" y3="-1.3195489" z3="7.86315236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25427942" y3="0.3015176" z3="6.97159304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82605284" y3="1.14004878" z3="7.41196431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95821268" y3="0.63366884" z3="5.95822816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00357105" y3="0.05077813" z3="7.81038119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.56523" y3="-0.7935472" z3="7.37539259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30664624" y3="-0.27668897" z3="8.82348549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90983873" y3="1.2703587" z3="7.92507188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33699425" y3="2.11331461" z3="8.35541164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21287987" y3="1.59355638" z3="6.91163787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15353899" y3="1.01430792" z3="8.77196022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76319557" y3="0.19721052" z3="8.34685966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79129829" y3="1.91235126" z3="8.83359802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88062406" y3="0.72401664" z3="9.80192569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.10263101" y3="-2.8659545" z3="5.94624135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28625409" y3="-2.68950361" z3="7.03049616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4248788" y3="-0.64900603" z3="6.07552671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51230168" y3="0.34516435" z3="5.62054569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28084011" y3="1.83182259" z3="10.4070522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26990544" y3="1.79217708" z3="10.85012137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00729327" y3="1.91099809" z3="11.23369528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34835362" y3="2.75822349" z3="9.80907969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55306555" y3="0.5983965" z3="9.55089057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50467665" y3="-0.31328413" z3="10.17071767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58035024" y3="0.64698894" z3="9.14428717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55305757" y3="0.45399159" z3="8.39599184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.5352378" y3="0.36716973" z3="8.81180803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.58965028" y3="1.35077236" z3="7.75290417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87153154" y3="-0.78358556" z3="7.58444281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.64216872" y3="-1.92756114" z3="8.08864665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.77856135" y3="-0.66226579" z3="6.94838433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6267,-2.8635,1.3707;-3.2993,-2.7189,.5058;-2.6363,-3.9382,1.6255;-1.6027,-2.6039,1.0506;-3.0699,-2.013,2.5584;-3.0222,-.9408,2.2884;-2.3559,-2.1503,3.3928;-4.4834,-2.3505,3.0361;-4.5275,-3.4102,3.3457;-5.196,-2.2328,2.1998;-4.9594,-1.4785,4.2076;-5.9967,-1.7608,4.4728;-4.9552,-.4134,3.9175;-4.0994,-1.6804,5.4238;-2.1548,-.9272,6.8578;-1.5995,-1.7443,6.3605;-2.3965,-1.3195,7.8632;-1.2543,.3015,6.9716;-1.8261,1.14,7.412;-.9582,.6337,5.9582;-.0036,.0508,7.8104;.5652,-.7935,7.3754;-.3066,-.2767,8.8235;.9098,1.2704,7.9251;.337,2.1133,8.3554;1.2129,1.5936,6.9116;2.1535,1.0143,8.772;2.7632,.1972,8.3469;2.7913,1.9124,8.8336;1.8806,.724,9.8019;-4.1026,-2.866,5.9462;-4.2863,-2.6895,7.0305;-3.4249,-.649,6.0755;-3.5123,.3452,5.6205;-5.2808,1.8318,10.4071;-4.2699,1.7922,10.8501;-6.0073,1.911,11.2337;-5.3484,2.7582,9.8091;-5.5531,.5984,9.5509;-5.5047,-.3133,10.1707;-6.5804,.647,9.1443;-4.5531,.454,8.396;-3.5352,.3672,8.8118;-4.5897,1.3508,7.7529;-4.8715,-.7836,7.5844;-4.6422,-1.9276,8.0886;-5.7786,-.6623,6.9484;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265008403944</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">0.001399876961 0.000310014698 0.028981219009 0.008434531423</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121980497 -0.000408256 0.000117312 0.000176289 0.000237571 0.000443044 0.000634598 0.000771625 0.001083340 0.001178561 0.001538430 0.001826885 0.002410753 0.002962478 0.003019242 0.003204611 0.004537111 0.005085583 0.006015756 0.007327707 0.009898908 0.011706364 0.013980233 0.014457704 0.016738497 0.018958857 0.021173428 0.024185732 0.026474797 0.027911908 0.028545461 0.029520984 0.030133561 0.033998165 0.037321251 0.039575960 0.042126139 0.042709673 0.043055227 0.045571677 0.049679905 0.051578363 0.051713432 0.053219517 0.053585873 0.055504386 0.059903812 0.063745811 0.064349676 0.067298377 0.067753269 0.070005337 0.074130174 0.075755862 0.077397316 0.078384426 0.079424377 0.080487763 0.081282830 0.086691679 0.091801990 0.093394625 0.100195120 0.108963428 0.110391516 0.111621722 0.111829681 0.113084416 0.117042361 0.119930400 0.129200946 0.131610212 0.135674756 0.141091877 0.143884994 0.148588533 0.151710452 0.152704572 0.162832530 0.163886372 0.165006608 0.170454467 0.172189617 0.183432393 0.196019731 0.203381788 0.209688427 0.218402172 0.232850166 0.236872236 0.258625344 0.261381552 0.274279624 0.298373461 0.343477676 0.365231355 0.396678062 0.422195869 0.492857615 0.536075750 0.545162421 0.573101656 0.591643304 0.614063351 0.634682223 0.700779237 0.746884563 0.761328031 0.766680272 0.767848455 0.771295924 0.774303713 0.789790889 0.790381973 0.794731508 0.797449475 0.801232211 0.814533446 0.827734222 0.836901056 0.843839053 0.854846851 0.865361821 0.877471538 0.886910455 0.891654892 0.895633639 0.909860124 0.924954801 0.928736799 0.930586467 0.937068452 1.065349095 1.090195631 1.280936002</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">24</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.64428104" y3="-2.88125418" z3="1.3637081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31896035" y3="-2.7449558" z3="0.4998355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.65282661" y3="-3.95249666" z3="1.62904237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62451194" y3="-2.62267603" z3="1.03560524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.07920138" y3="-2.02292785" z3="2.54765666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02667547" y3="-0.95313049" z3="2.2702108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.36516765" y3="-2.15906882" z3="3.3811535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.49095579" y3="-2.35032636" z3="3.03309668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.5396778" y3="-3.40781174" z3="3.34725998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20646223" y3="-2.23213779" z3="2.19919375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.9570776" y3="-1.47395877" z3="4.20394595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99048852" y3="-1.75484388" z3="4.47191558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.9533475" y3="-0.41161003" z3="3.91056376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09382237" y3="-1.67506656" z3="5.41822743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14870994" y3="-0.92226524" z3="6.85179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59092421" y3="-1.73569239" z3="6.35095166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39068321" y3="-1.32031154" z3="7.85510811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25044194" y3="0.30794309" z3="6.97326902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82451452" y3="1.1435466" z3="7.41629882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95213439" y3="0.64551385" z3="5.96201875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00138057" y3="0.05552344" z3="7.81431908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5708772" y3="-0.78487525" z3="7.37582256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30701326" y3="-0.27899237" z3="8.8248631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90909289" y3="1.27720919" z3="7.93969022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33253202" y3="2.11624779" z3="8.37314962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21575337" y3="1.60748095" z3="6.92900521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15015204" y3="1.01942302" z3="8.79042137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7648352" y3="0.20779892" z3="8.36112298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78485678" y3="1.92009016" z3="8.86257924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87291691" y3="0.71962069" z3="9.81746997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.09489171" y3="-2.86099136" z3="5.93969535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.2787355" y3="-2.68557813" z3="7.02401694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41911798" y3="-0.64371392" z3="6.07016512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50752473" y3="0.35091467" z3="5.61657325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27706097" y3="1.82689864" z3="10.40899866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26681839" y3="1.78571074" z3="10.85347219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00467248" y3="1.90387279" z3="11.23482384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34348752" y3="2.7550263" z3="9.81358834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54845246" y3="0.59599423" z3="9.5489595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50122108" y3="-0.31738691" z3="10.16637134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5751611" y3="0.64605437" z3="9.14110781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54703716" y3="0.45426048" z3="8.39491478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52980181" y3="0.36575415" z3="8.81178965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.58249149" y3="1.3526651" z3="7.75406602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86526621" y3="-0.78130243" z3="7.58039485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63524366" y3="-1.92603241" z3="8.08236013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.77225792" y3="-0.65880495" z3="6.94475902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6443,-2.8813,1.3637;-3.319,-2.745,.4998;-2.6528,-3.9525,1.629;-1.6245,-2.6227,1.0356;-3.0792,-2.0229,2.5477;-3.0267,-.9531,2.2702;-2.3652,-2.1591,3.3812;-4.491,-2.3503,3.0331;-4.5397,-3.4078,3.3473;-5.2065,-2.2321,2.1992;-4.9571,-1.474,4.2039;-5.9905,-1.7548,4.4719;-4.9533,-.4116,3.9106;-4.0938,-1.6751,5.4182;-2.1487,-.9223,6.8518;-1.5909,-1.7357,6.351;-2.3907,-1.3203,7.8551;-1.2504,.3079,6.9733;-1.8245,1.1435,7.4163;-.9521,.6455,5.962;-.0014,.0555,7.8143;.5709,-.7849,7.3758;-.307,-.279,8.8249;.9091,1.2772,7.9397;.3325,2.1162,8.3731;1.2158,1.6075,6.929;2.1502,1.0194,8.7904;2.7648,.2078,8.3611;2.7849,1.9201,8.8626;1.8729,.7196,9.8175;-4.0949,-2.861,5.9397;-4.2787,-2.6856,7.024;-3.4191,-.6437,6.0702;-3.5075,.3509,5.6166;-5.2771,1.8269,10.409;-4.2668,1.7857,10.8535;-6.0047,1.9039,11.2348;-5.3435,2.755,9.8136;-5.5485,.596,9.549;-5.5012,-.3174,10.1664;-6.5752,.6461,9.1411;-4.547,.4543,8.3949;-3.5298,.3658,8.8118;-4.5825,1.3527,7.7541;-4.8653,-.7813,7.5804;-4.6352,-1.926,8.0824;-5.7723,-.6588,6.9448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265005306854</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">0.001511584742 0.000323958334 0.039661658100 0.008414239903</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121980235 -0.000493262 0.000119236 0.000180793 0.000261251 0.000450194 0.000660539 0.000774506 0.001110089 0.001189860 0.001542722 0.001827682 0.002423150 0.002986164 0.003069596 0.003215076 0.004574718 0.005085436 0.006077428 0.007329875 0.009905692 0.011707052 0.013980822 0.014515527 0.016748838 0.018973877 0.021185335 0.024188794 0.026474789 0.027912217 0.028548588 0.029524216 0.030133477 0.034000305 0.037321242 0.039576520 0.042127379 0.042727899 0.043056915 0.045578202 0.049720916 0.051579511 0.051721368 0.053319313 0.053634419 0.055618580 0.059904235 0.063789324 0.064363065 0.067339832 0.067762574 0.070028808 0.074159999 0.075757741 0.077402540 0.078384032 0.079424850 0.080498051 0.081282603 0.086709953 0.091834816 0.093440444 0.100213665 0.108963474 0.110391600 0.111621693 0.111834093 0.113120250 0.117043624 0.119954285 0.129206806 0.131610310 0.135674744 0.141092321 0.143885184 0.148588519 0.151711107 0.152714117 0.162877181 0.163889931 0.165014701 0.170462849 0.172199538 0.183432082 0.196021304 0.203383347 0.209699003 0.218541872 0.232849733 0.237017359 0.258628053 0.261421644 0.274317279 0.298384957 0.343479754 0.365290901 0.396678125 0.422197408 0.493062942 0.536100010 0.545233894 0.573135849 0.591651104 0.614063646 0.634738030 0.700805656 0.746887097 0.761506145 0.766681763 0.767857346 0.771298197 0.774305823 0.789809177 0.790656127 0.794748119 0.797451272 0.801232983 0.814633978 0.827736092 0.836938149 0.843847178 0.854845991 0.865362024 0.877496917 0.886918952 0.891656114 0.895639109 0.909885486 0.924954573 0.928757007 0.930586119 0.937069193 1.065365226 1.090195621 1.280943257</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">25</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.65954971" y3="-2.90189832" z3="1.35837133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.33451341" y3="-2.75882913" z3="0.49583372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.68471232" y3="-3.97423051" z3="1.62773391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63272219" y3="-2.66233769" z3="1.0262884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.08394683" y3="-2.03107911" z3="2.53826433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02570334" y3="-0.9632473" z3="2.25365592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.36765812" y3="-2.16645622" z3="3.370183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.49651244" y3="-2.34775847" z3="3.03077273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.55102607" y3="-3.40364638" z3="3.35028029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2145158" y3="-2.22883627" z3="2.19919014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.95101807" y3="-1.46144078" z3="4.19955719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99043687" y3="-1.72704594" z3="4.47388197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.93419743" y3="-0.39828015" z3="3.90279802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0865981" y3="-1.66781559" z3="5.41226236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14339593" y3="-0.91774794" z3="6.85025879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58377986" y3="-1.72823418" z3="6.34692621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38562997" y3="-1.31984831" z3="7.85170692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2477988" y3="0.3135291" z3="6.97701283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82460007" y3="1.14695767" z3="7.42045911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94786516" y3="0.65390562" z3="5.9674298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00037253" y3="0.06138467" z3="7.82044011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5740167" y3="-0.77733341" z3="7.38214132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30729415" y3="-0.27483044" z3="8.82939259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90756823" y3="1.28340991" z3="7.94912332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32913836" y3="2.12095195" z3="8.38231297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21478805" y3="1.61508066" z3="6.93987407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14754097" y3="1.02588813" z3="8.80103795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76164262" y3="0.21305426" z3="8.3749262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78219625" y3="1.92485073" z3="8.87066027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8705986" y3="0.72930394" z3="9.8276561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08754014" y3="-2.85568856" z3="5.92952541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27283091" y3="-2.68415484" z3="7.01482597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41334334" y3="-0.63828297" z3="6.06831096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.502178" y3="0.3577903" z3="5.61770258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27604966" y3="1.81893092" z3="10.41183594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26614462" y3="1.77682907" z3="10.85699126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00434547" y3="1.8938434" z3="11.23722036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34212309" y3="2.74845258" z3="9.81857129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54645629" y3="0.59006867" z3="9.54860323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49950219" y3="-0.32485526" z3="10.16375542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57280025" y3="0.64091097" z3="9.13994035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54386818" y3="0.45168093" z3="8.39520829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52703599" y3="0.36252742" z3="8.81287606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.57901598" y3="1.35183541" z3="7.75676367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86046788" y3="-0.78173211" z3="7.57670389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63025763" y3="-1.92812999" z3="8.07533932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.76716701" y3="-0.65810917" z3="6.94074598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6595,-2.9019,1.3584;-3.3345,-2.7588,.4958;-2.6847,-3.9742,1.6277;-1.6327,-2.6623,1.0263;-3.0839,-2.0311,2.5383;-3.0257,-.9632,2.2537;-2.3677,-2.1665,3.3702;-4.4965,-2.3478,3.0308;-4.551,-3.4036,3.3503;-5.2145,-2.2288,2.1992;-4.951,-1.4614,4.1996;-5.9904,-1.727,4.4739;-4.9342,-.3983,3.9028;-4.0866,-1.6678,5.4123;-2.1434,-.9177,6.8503;-1.5838,-1.7282,6.3469;-2.3856,-1.3198,7.8517;-1.2478,.3135,6.977;-1.8246,1.147,7.4205;-.9479,.6539,5.9674;-.0004,.0614,7.8204;.574,-.7773,7.3821;-.3073,-.2748,8.8294;.9076,1.2834,7.9491;.3291,2.121,8.3823;1.2148,1.6151,6.9399;2.1475,1.0259,8.801;2.7616,.2131,8.3749;2.7822,1.9249,8.8707;1.8706,.7293,9.8277;-4.0875,-2.8557,5.9295;-4.2728,-2.6842,7.0148;-3.4133,-.6383,6.0683;-3.5022,.3578,5.6177;-5.276,1.8189,10.4118;-4.2661,1.7768,10.857;-6.0043,1.8938,11.2372;-5.3421,2.7485,9.8186;-5.5465,.5901,9.5486;-5.4995,-.3249,10.1638;-6.5728,.6409,9.1399;-4.5439,.4517,8.3952;-3.527,.3625,8.8129;-4.579,1.3518,7.7568;-4.8605,-.7817,7.5767;-4.6303,-1.9281,8.0753;-5.7672,-.6581,6.9407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264996958552</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">0.001999146054 0.000456998734 0.029932268147 0.008422273308</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121979834 -0.000772241 0.000121311 0.000182475 0.000275667 0.000455379 0.000671165 0.000785026 0.001109891 0.001209089 0.001543246 0.001832582 0.002422215 0.002991918 0.003183824 0.003320902 0.004623154 0.005085779 0.006142051 0.007331318 0.009925377 0.011706559 0.013982134 0.014559578 0.016782290 0.019031848 0.021204060 0.024189435 0.026475518 0.027912493 0.028548777 0.029524651 0.030134786 0.034002095 0.037321385 0.039580738 0.042128374 0.042743781 0.043058865 0.045584108 0.049856788 0.051581559 0.051739591 0.053338801 0.053813645 0.055814621 0.059903944 0.063820178 0.064366067 0.067401776 0.067766439 0.070029172 0.074163619 0.075758824 0.077401308 0.078383979 0.079429080 0.080496630 0.081282559 0.086708042 0.091836103 0.093462302 0.100224615 0.108963343 0.110391572 0.111621843 0.111840617 0.113195762 0.117046940 0.119985416 0.129214735 0.131611337 0.135674850 0.141092520 0.143886433 0.148588544 0.151710341 0.152751050 0.162944297 0.163892565 0.165030712 0.170477533 0.172214319 0.183434670 0.196021034 0.203382762 0.209711814 0.218648895 0.232849164 0.237143962 0.258628927 0.261470012 0.274378784 0.298396216 0.343484121 0.365392065 0.396679243 0.422202358 0.493439134 0.536151145 0.545393308 0.573270945 0.591658156 0.614063864 0.634801806 0.700846388 0.746888381 0.761666488 0.766684642 0.767867051 0.771298270 0.774311105 0.789821373 0.791020760 0.794779276 0.797454447 0.801235207 0.814721213 0.827738324 0.836990049 0.843860550 0.855013806 0.865362115 0.877498331 0.886922379 0.891656109 0.895647157 0.910021438 0.924954483 0.928770681 0.930586736 0.937069546 1.065381466 1.090195482 1.280956045</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">26</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.67757067" y3="-2.92108055" z3="1.34886627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.35747988" y3="-2.775198" z3="0.48975205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.70166003" y3="-3.99015064" z3="1.61690461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65614097" y3="-2.68177173" z3="1.01459691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.0876261" y3="-2.04899221" z3="2.53208925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01622322" y3="-0.98098049" z3="2.25090059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.36813013" y3="-2.19638849" z3="3.36024168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.50407177" y3="-2.34503431" z3="3.02779438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57132966" y3="-3.40066649" z3="3.34720106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22324013" y3="-2.21662684" z3="2.19832571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.94694007" y3="-1.45327136" z3="4.19595003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.98274328" y3="-1.71608167" z3="4.47097926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.92887645" y3="-0.39283037" z3="3.89682606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.08073085" y3="-1.6611419" z3="5.40714529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13805151" y3="-0.91267631" z3="6.84761914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57702454" y3="-1.72149322" z3="6.34341585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38108291" y3="-1.31710278" z3="7.84785812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.24369286" y3="0.31901908" z3="6.97847381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82216869" y3="1.15109793" z3="7.42207676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94166041" y3="0.66161016" z3="5.97029555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0019559" y3="0.06676461" z3="7.82457305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57899542" y3="-0.77016431" z3="7.38609784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30772092" y3="-0.27233664" z3="8.83209146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90782154" y3="1.29037563" z3="7.95924342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32620836" y3="2.12583133" z3="8.39265787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2187442" y3="1.62541051" z3="6.951656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14511285" y3="1.03316494" z3="8.81567992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76535547" y3="0.22573063" z3="8.38596206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77625349" y3="1.93606681" z3="8.89619283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86259542" y3="0.72737905" z3="9.83982943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08102932" y3="-2.84975674" z3="5.92241048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26731668" y3="-2.68016408" z3="7.00777191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40751458" y3="-0.632528" z3="6.06491175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.4966488" y3="0.3644156" z3="5.61650028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27432353" y3="1.81257083" z3="10.41500717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26486992" y3="1.76934015" z3="10.86107895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00349684" y3="1.88486326" z3="11.23990302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33996752" y3="2.74385769" z3="9.82443186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54359856" y3="0.58620485" z3="9.5478178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4970855" y3="-0.33054006" z3="10.16031728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56955884" y3="0.63800767" z3="9.13830336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5398265" y3="0.45138908" z3="8.39494637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.5234269" y3="0.36101367" z3="8.813415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.57444564" y3="1.35339357" z3="7.75910176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85573893" y3="-0.77969707" z3="7.57289422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.62572886" y3="-1.92703632" z3="8.06888274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.76178469" y3="-0.65445917" z3="6.93636164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6776,-2.9211,1.3489;-3.3575,-2.7752,.4898;-2.7017,-3.9902,1.6169;-1.6561,-2.6818,1.0146;-3.0876,-2.049,2.5321;-3.0162,-.981,2.2509;-2.3681,-2.1964,3.3602;-4.5041,-2.345,3.0278;-4.5713,-3.4007,3.3472;-5.2232,-2.2166,2.1983;-4.9469,-1.4533,4.196;-5.9827,-1.7161,4.471;-4.9289,-.3928,3.8968;-4.0807,-1.6611,5.4071;-2.1381,-.9127,6.8476;-1.577,-1.7215,6.3434;-2.3811,-1.3171,7.8479;-1.2437,.319,6.9785;-1.8222,1.1511,7.4221;-.9417,.6616,5.9703;.002,.0668,7.8246;.579,-.7702,7.3861;-.3077,-.2723,8.8321;.9078,1.2904,7.9592;.3262,2.1258,8.3927;1.2187,1.6254,6.9517;2.1451,1.0332,8.8157;2.7654,.2257,8.386;2.7763,1.9361,8.8962;1.8626,.7274,9.8398;-4.081,-2.8498,5.9224;-4.2673,-2.6802,7.0078;-3.4075,-.6325,6.0649;-3.4966,.3644,5.6165;-5.2743,1.8126,10.415;-4.2649,1.7693,10.8611;-6.0035,1.8849,11.2399;-5.34,2.7439,9.8244;-5.5436,.5862,9.5478;-5.4971,-.3305,10.1603;-6.5696,.638,9.1383;-4.5398,.4514,8.3949;-3.5234,.361,8.8134;-4.5744,1.3534,7.7591;-4.8557,-.7797,7.5729;-4.6257,-1.927,8.0689;-5.7618,-.6545,6.9364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264985627352</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">0.002786709018 0.000591453744 0.032401955027 0.008424334524</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121979554 -0.001187515 0.000121974 0.000182711 0.000274917 0.000454945 0.000737713 0.000794714 0.001114067 0.001206694 0.001543338 0.001834929 0.002427608 0.002992575 0.003198217 0.003496718 0.004680433 0.005086379 0.006194116 0.007331892 0.009937437 0.011708308 0.013984140 0.014598023 0.016868593 0.019244116 0.021255543 0.024189403 0.026478774 0.027913978 0.028548735 0.029559482 0.030147033 0.034004429 0.037322801 0.039616593 0.042129171 0.042765161 0.043061987 0.045590374 0.050123357 0.051583416 0.051774676 0.053348515 0.054104562 0.056032718 0.059903829 0.063826778 0.064366641 0.067444052 0.067765863 0.070039592 0.074165843 0.075758820 0.077402439 0.078387561 0.079496656 0.080550551 0.081282506 0.086782114 0.091842229 0.093470255 0.100234632 0.108964327 0.110391709 0.111622685 0.111844500 0.113294439 0.117056712 0.120010384 0.129221071 0.131611656 0.135674911 0.141092913 0.143888466 0.148589207 0.151709573 0.152812756 0.163000013 0.163892369 0.165047295 0.170494730 0.172226681 0.183460878 0.196025396 0.203392761 0.209723165 0.218666293 0.232858472 0.237160183 0.258662186 0.261540137 0.274410668 0.298395257 0.343484045 0.365546813 0.396681067 0.422220793 0.494211848 0.536259675 0.545693140 0.573527329 0.591669219 0.614067039 0.634963619 0.700910964 0.746889337 0.761916412 0.766696237 0.767871083 0.771299533 0.774323070 0.789829182 0.791528799 0.794811092 0.797457655 0.801239715 0.814772851 0.827739848 0.837038172 0.843881091 0.855526023 0.865363540 0.877522819 0.886924057 0.891658675 0.895654955 0.910244224 0.924957738 0.928778246 0.930593640 0.937072351 1.065398767 1.090195681 1.280967058</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">27</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.69494382" y3="-2.93684761" z3="1.34398003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.37529833" y3="-2.78929491" z3="0.48655863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.73406198" y3="-4.00750023" z3="1.61980961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66777274" y3="-2.71415627" z3="0.99982564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.0960467" y3="-2.05613628" z3="2.5235644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02157559" y3="-0.99098093" z3="2.23527437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37854571" y3="-2.20211109" z3="3.35179278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.50911553" y3="-2.34757021" z3="3.02509882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57827494" y3="-3.3997637" z3="3.35106421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2285089" y3="-2.22109878" z3="2.19646999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.94131926" y3="-1.44729591" z3="4.19085173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.98416443" y3="-1.69370901" z3="4.47609863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.91076917" y3="-0.38632376" z3="3.88627176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07331829" y3="-1.65629641" z3="5.40094151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.132324" y3="-0.90830286" z3="6.84310738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56922401" y3="-1.7142113" z3="6.33606587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37586494" y3="-1.31722994" z3="7.84165122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.24020306" y3="0.32481415" z3="6.97993196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82097892" y3="1.1546679" z3="7.42495678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93621826" y3="0.67119694" z3="5.97343063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00366863" y3="0.07155489" z3="7.82833513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58423879" y3="-0.76137137" z3="7.38635287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30805631" y3="-0.2743323" z3="8.83317809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90581994" y3="1.29734698" z3="7.97275299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32064381" y3="2.12914283" z3="8.40863027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21919331" y3="1.63843978" z3="6.96786492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14096751" y3="1.03917914" z3="8.83161363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76339195" y3="0.23447477" z3="8.40148218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76962855" y3="1.94182668" z3="8.91502839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8581271" y3="0.7303583" z3="9.85345482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07289343" y3="-2.84555004" z3="5.91466853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26064087" y3="-2.67743631" z3="7.00039145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40166564" y3="-0.6278735" z3="6.06048057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49152193" y3="0.36947638" z3="5.61325021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27114462" y3="1.8059272" z3="10.41768533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26215208" y3="1.76111229" z3="10.86464293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00110367" y3="1.87537936" z3="11.24213092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33621661" y3="2.73928069" z3="9.83031247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53976741" y3="0.58250126" z3="9.54613952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49387857" y3="-0.3362001" z3="10.1557355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56538497" y3="0.63580479" z3="9.13596827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53515081" y3="0.45097306" z3="8.39360416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51903413" y3="0.35958565" z3="8.81251744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.56946476" y3="1.35457475" z3="7.76005265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85034284" y3="-0.77818716" z3="7.56841928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.62008314" y3="-1.92662867" z3="8.06206792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75613323" y3="-0.65187185" z3="6.93184544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6949,-2.9368,1.344;-3.3753,-2.7893,.4866;-2.7341,-4.0075,1.6198;-1.6678,-2.7142,.9998;-3.096,-2.0561,2.5236;-3.0216,-.991,2.2353;-2.3785,-2.2021,3.3518;-4.5091,-2.3476,3.0251;-4.5783,-3.3998,3.3511;-5.2285,-2.2211,2.1965;-4.9413,-1.4473,4.1909;-5.9842,-1.6937,4.4761;-4.9108,-.3863,3.8863;-4.0733,-1.6563,5.4009;-2.1323,-.9083,6.8431;-1.5692,-1.7142,6.3361;-2.3759,-1.3172,7.8417;-1.2402,.3248,6.9799;-1.821,1.1547,7.425;-.9362,.6712,5.9734;.0037,.0716,7.8283;.5842,-.7614,7.3864;-.3081,-.2743,8.8332;.9058,1.2973,7.9728;.3206,2.1291,8.4086;1.2192,1.6384,6.9679;2.141,1.0392,8.8316;2.7634,.2345,8.4015;2.7696,1.9418,8.915;1.8581,.7304,9.8535;-4.0729,-2.8456,5.9147;-4.2606,-2.6774,7.0004;-3.4017,-.6279,6.0605;-3.4915,.3695,5.6133;-5.2711,1.8059,10.4177;-4.2622,1.7611,10.8646;-6.0011,1.8754,11.2421;-5.3362,2.7393,9.8303;-5.5398,.5825,9.5461;-5.4939,-.3362,10.1557;-6.5654,.6358,9.136;-4.5352,.451,8.3936;-3.519,.3596,8.8125;-4.5695,1.3546,7.7601;-4.8503,-.7782,7.5684;-4.6201,-1.9266,8.0621;-5.7561,-.6519,6.9318;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264974051149</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">0.003394565292 0.000695904157 0.028857101425 0.008423934960</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121979317 -0.001539739 0.000123070 0.000183363 0.000287283 0.000462705 0.000744946 0.000794378 0.001120836 0.001232980 0.001543427 0.001835328 0.002434019 0.002993099 0.003202077 0.003481076 0.004690408 0.005102898 0.006200736 0.007331628 0.009935654 0.011713373 0.013985754 0.014615556 0.016969633 0.019662678 0.021393684 0.024189448 0.026482120 0.027913664 0.028548695 0.029667832 0.030197714 0.034006586 0.037325587 0.039636225 0.042130100 0.042797863 0.043067265 0.045597601 0.050441167 0.051582576 0.051816925 0.053372971 0.054526007 0.056391994 0.059925156 0.063829020 0.064370916 0.067447483 0.067765978 0.070050646 0.074174416 0.075758812 0.077401423 0.078395994 0.079594600 0.080675356 0.081282263 0.086920039 0.091863716 0.093483044 0.100261088 0.108967835 0.110391708 0.111626789 0.111844736 0.113457233 0.117080774 0.120048283 0.129228936 0.131611359 0.135678771 0.141094274 0.143888824 0.148592659 0.151712156 0.152850096 0.163046703 0.163892076 0.165061476 0.170509859 0.172235832 0.183512925 0.196037210 0.203393347 0.209729099 0.218673247 0.232875663 0.237160949 0.258726862 0.261569562 0.274409446 0.298396559 0.343516700 0.365698744 0.396682350 0.422319142 0.495432993 0.536461211 0.546311097 0.573858921 0.591671878 0.614080002 0.635333967 0.701024016 0.746890621 0.762373373 0.766728320 0.767870893 0.771299846 0.774354814 0.789833101 0.792303615 0.794813447 0.797457989 0.801240115 0.814872784 0.827740346 0.837043332 0.843897274 0.855908102 0.865364209 0.877540101 0.886924129 0.891660212 0.895658182 0.910564010 0.924981801 0.928778023 0.930596944 0.937081665 1.065429043 1.090195632 1.280967771</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">28</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.71131541" y3="-2.961022" z3="1.33454744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.39100811" y3="-2.80799738" z3="0.47757928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.75452196" y3="-4.02800073" z3="1.61209594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.68740844" y3="-2.74301337" z3="0.99512136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.10048462" y3="-2.0693675" z3="2.51148381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01543546" y3="-1.00536317" z3="2.21525982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37747802" y3="-2.21545086" z3="3.33647056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.51676355" y3="-2.34166985" z3="3.02423156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59593653" y3="-3.39307075" z3="3.35581509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2419469" y3="-2.21348201" z3="2.19949135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.93759431" y3="-1.43410165" z3="4.18843029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.97428967" y3="-1.68044488" z3="4.46994537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.90624242" y3="-0.37626669" z3="3.88259834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.06755944" y3="-1.64824491" z3="5.39601914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.12667115" y3="-0.90350259" z3="6.84115567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56174489" y3="-1.7063802" z3="6.33151345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37049405" y3="-1.31663054" z3="7.83778666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.23713086" y3="0.33066988" z3="6.98388365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8207203" y3="1.15837719" z3="7.42915617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93083025" y3="0.68003879" z3="5.97922181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00468713" y3="0.0777094" z3="7.8353429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58762298" y3="-0.75357309" z3="7.39433307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30871342" y3="-0.26953653" z3="8.83847035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90416331" y3="1.30367294" z3="7.98323599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31685747" y3="2.13367023" z3="8.4190154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21831208" y3="1.64660344" z3="6.97997629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13777001" y3="1.04566336" z3="8.84425862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76039548" y3="0.23987784" z3="8.41710508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76680344" y3="1.94774852" z3="8.92808155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85242195" y3="0.7385128" z3="9.86581468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06578668" y3="-2.83953013" z3="5.90562013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25425187" y3="-2.67509936" z3="6.9921196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39553732" y3="-0.62191025" z3="6.05833016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.4858651" y3="0.3769849" z3="5.614142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26825388" y3="1.79850604" z3="10.4205171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25955501" y3="1.75194906" z3="10.86795116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99870253" y3="1.86598967" z3="11.24460086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33250408" y3="2.73344" z3="9.83566657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53670353" y3="0.57771224" z3="9.54538432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49154596" y3="-0.34277419" z3="10.15229518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56192846" y3="0.63250081" z3="9.13442586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53107841" y3="0.44942385" z3="8.39347002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51532982" y3="0.35721334" z3="8.81306005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.56504079" y3="1.35466682" z3="7.76222738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84504098" y3="-0.77763242" z3="7.5647518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.61463295" y3="-1.92740839" z3="8.05547866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75047074" y3="-0.65012039" z3="6.92787028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7113,-2.961,1.3345;-3.391,-2.808,.4776;-2.7545,-4.028,1.6121;-1.6874,-2.743,.9951;-3.1005,-2.0694,2.5115;-3.0154,-1.0054,2.2153;-2.3775,-2.2155,3.3365;-4.5168,-2.3417,3.0242;-4.5959,-3.3931,3.3558;-5.2419,-2.2135,2.1995;-4.9376,-1.4341,4.1884;-5.9743,-1.6804,4.4699;-4.9062,-.3763,3.8826;-4.0676,-1.6482,5.396;-2.1267,-.9035,6.8412;-1.5617,-1.7064,6.3315;-2.3705,-1.3166,7.8378;-1.2371,.3307,6.9839;-1.8207,1.1584,7.4292;-.9308,.68,5.9792;.0047,.0777,7.8353;.5876,-.7536,7.3943;-.3087,-.2695,8.8385;.9042,1.3037,7.9832;.3169,2.1337,8.419;1.2183,1.6466,6.98;2.1378,1.0457,8.8443;2.7604,.2399,8.4171;2.7668,1.9477,8.9281;1.8524,.7385,9.8658;-4.0658,-2.8395,5.9056;-4.2543,-2.6751,6.9921;-3.3955,-.6219,6.0583;-3.4859,.377,5.6141;-5.2683,1.7985,10.4205;-4.2596,1.7519,10.868;-5.9987,1.866,11.2446;-5.3325,2.7334,9.8357;-5.5367,.5777,9.5454;-5.4915,-.3428,10.1523;-6.5619,.6325,9.1344;-4.5311,.4494,8.3935;-3.5153,.3572,8.8131;-4.565,1.3547,7.7622;-4.845,-.7776,7.5648;-4.6146,-1.9274,8.0555;-5.7505,-.6501,6.9279;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264959315942</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">0.003556203618 0.000781997991 0.028212529596 0.008418807158</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121978846 -0.002093117 0.000123059 0.000184025 0.000300857 0.000473427 0.000746055 0.000796984 0.001120153 0.001271369 0.001545163 0.001847181 0.002433927 0.003013067 0.003205853 0.003586601 0.004695190 0.005122778 0.006200536 0.007332514 0.009943469 0.011714806 0.013988882 0.014619959 0.017036617 0.020069496 0.021742901 0.024189400 0.026481651 0.027916216 0.028548674 0.029840337 0.030377385 0.034007180 0.037326649 0.039636664 0.042132375 0.042841054 0.043073373 0.045608854 0.050647672 0.051590157 0.051848316 0.053401239 0.054863469 0.057105307 0.060037056 0.063837238 0.064370411 0.067454717 0.067765870 0.070049041 0.074172825 0.075759277 0.077438828 0.078412420 0.079671346 0.080805743 0.081282635 0.087006409 0.091873632 0.093518654 0.100323142 0.108979081 0.110391839 0.111638448 0.111844683 0.113707149 0.117110118 0.120123061 0.129239088 0.131611764 0.135703732 0.141097966 0.143889436 0.148595734 0.151733960 0.152846594 0.163062946 0.163898558 0.165060201 0.170509669 0.172234494 0.183539644 0.196043551 0.203399567 0.209728460 0.218669317 0.232916610 0.237237637 0.258855886 0.261573255 0.274469329 0.298411861 0.343702696 0.365772149 0.396686524 0.422712136 0.496779828 0.536737609 0.547513928 0.574148448 0.591674240 0.614101169 0.635811917 0.701154735 0.746892723 0.763028666 0.766773818 0.767872703 0.771305482 0.774407755 0.789834959 0.793219699 0.794837624 0.797479291 0.801247819 0.815189150 0.827740848 0.837048636 0.843900276 0.855980130 0.865364184 0.877550144 0.886924099 0.891664282 0.895659770 0.910779682 0.925038622 0.928777234 0.930609753 0.937081261 1.065460815 1.090196321 1.280969328</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">29</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.72978117" y3="-2.9744184" z3="1.32952776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.41511913" y3="-2.82438421" z3="0.47547446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.78193152" y3="-4.0411929" z3="1.61279883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.70135569" y3="-2.77089662" z3="0.97497656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.107376" y3="-2.07996051" z3="2.50616552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01942695" y3="-1.01852829" z3="2.21239479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.38377432" y3="-2.23408961" z3="3.32876036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52186986" y3="-2.3440169" z3="3.01849368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.60543398" y3="-3.39327284" z3="3.34912868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2466848" y3="-2.20771683" z3="2.19560601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.93033193" y3="-1.43035289" z3="4.18192901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88688749" y3="-0.3715426" z3="3.87150862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05940217" y3="-1.64392736" z3="5.38947367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3661506" y3="-1.31400111" z3="7.833852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.23365125" y3="0.33594596" z3="6.98496834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92531868" y3="0.68727468" z3="5.98177221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0061295" y3="0.08323985" z3="7.83949624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59180401" y3="-0.74659462" z3="7.39909246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31062902" y3="-0.26633361" z3="8.84124065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90371194" y3="1.31066522" z3="7.99336379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31312087" y3="2.13883322" z3="8.42855007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22238037" y3="1.65648143" z3="6.99179247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13408875" y3="1.05275705" z3="8.85963582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76410033" y3="0.25387521" z3="8.42741676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75861242" y3="1.95922887" z3="8.95629408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84285694" y3="0.73417033" z3="9.87781755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05846594" y3="-2.83510264" z3="5.89836811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24849396" y3="-2.67205425" z3="6.98463801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38981585" y3="-0.6174967" z3="6.05440472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.48041898" y3="0.3818877" z3="5.61186947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26495931" y3="1.79213331" z3="10.42307285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25660277" y3="1.74394975" z3="10.87112297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99597571" y3="1.85774576" z3="11.24684985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.32835615" y3="2.72869346" z3="9.8407015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53328939" y3="0.57377973" z3="9.54441979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48879147" y3="-0.34832158" z3="10.14893368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55827751" y3="0.63002255" z3="9.13308442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52690116" y3="0.44835408" z3="8.39275748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51157557" y3="0.35482315" z3="8.81308852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.56021844" y3="1.35535694" z3="7.76400775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84033652" y3="-0.77648658" z3="7.56060556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.61008988" y3="-1.92718884" z3="8.04881268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74524156" y3="-0.64757142" z3="6.92331448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7298,-2.9744,1.3295;-3.4151,-2.8244,.4755;-2.7819,-4.0412,1.6128;-1.7014,-2.7709,.975;-3.1074,-2.08,2.5062;-3.0194,-1.0185,2.2124;-2.3838,-2.2341,3.3288;-4.5219,-2.344,3.0185;-4.6054,-3.3933,3.3491;-5.2467,-2.2077,2.1956;-4.9303,-1.4304,4.1819;-5.9762,-1.6579,4.4767;-4.8869,-.3715,3.8715;-4.0594,-1.6439,5.3895;-2.1214,-.8988,6.8385;-1.5545,-1.6999,6.3285;-2.3662,-1.314,7.8339;-1.2337,.3359,6.985;-1.8192,1.1622,7.43;-.9253,.6873,5.9818;.0061,.0832,7.8395;.5918,-.7466,7.3991;-.3106,-.2663,8.8412;.9037,1.3107,7.9934;.3131,2.1388,8.4286;1.2224,1.6565,6.9918;2.1341,1.0528,8.8596;2.7641,.2539,8.4274;2.7586,1.9592,8.9563;1.8429,.7342,9.8778;-4.0585,-2.8351,5.8984;-4.2485,-2.6721,6.9846;-3.3898,-.6175,6.0544;-3.4804,.3819,5.6119;-5.265,1.7921,10.4231;-4.2566,1.7439,10.8711;-5.996,1.8577,11.2468;-5.3284,2.7287,9.8407;-5.5333,.5738,9.5444;-5.4888,-.3483,10.1489;-6.5583,.63,9.1331;-4.5269,.4484,8.3928;-3.5116,.3548,8.8131;-4.5602,1.3554,7.764;-4.8403,-.7765,7.5606;-4.6101,-1.9272,8.0488;-5.7452,-.6476,6.9233;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264945274252</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">0.004489909448 0.000883920481 0.026413055955 0.008420379257</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121978645 -0.002145910 0.000123149 0.000187400 0.000303077 0.000473983 0.000747954 0.000800676 0.001125410 0.001277260 0.001546202 0.001855581 0.002450096 0.003046145 0.003212515 0.003755151 0.004746420 0.005124092 0.006200419 0.007332686 0.009957017 0.011715267 0.013990918 0.014621158 0.017049550 0.020171514 0.022066077 0.024189529 0.026487832 0.027917658 0.028548669 0.029941578 0.030628514 0.034007092 0.037327227 0.039706422 0.042135625 0.042884454 0.043078476 0.045623518 0.050719991 0.051614616 0.051863545 0.053410085 0.054982333 0.058149691 0.060359340 0.063897546 0.064429973 0.067479045 0.067775244 0.070098886 0.074182089 0.075760674 0.077563847 0.078434735 0.079704106 0.080889685 0.081284268 0.087033430 0.091873405 0.093573750 0.100409363 0.108999940 0.110392668 0.111657929 0.111844788 0.114010953 0.117128460 0.120278258 0.129254514 0.131613662 0.135749404 0.141104146 0.143894356 0.148596502 0.151773788 0.152979476 0.163073773 0.163912713 0.165069746 0.170512066 0.172252301 0.183539661 0.196044664 0.203433870 0.209730342 0.218668767 0.232953442 0.237292048 0.258968443 0.261573506 0.274613964 0.298499115 0.344010510 0.365783914 0.396695908 0.423434773 0.497695540 0.536995942 0.549491466 0.574388688 0.591692766 0.614121885 0.636290278 0.701279165 0.746894905 0.763825438 0.766818754 0.767875319 0.771354693 0.774453465 0.789837667 0.794112502 0.795034304 0.797572668 0.801321746 0.815848946 0.827743330 0.837064228 0.843904901 0.856020539 0.865364233 0.877657748 0.886924448 0.891710792 0.895662148 0.911022651 0.925145989 0.928779121 0.930807723 0.937109882 1.065493748 1.090195974 1.280974874</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">30</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.74639839" y3="-2.99693015" z3="1.3221989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.43159083" y3="-2.83952" z3="0.47016925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.80582029" y3="-4.06167837" z3="1.60895183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.72225387" y3="-2.79730968" z3="0.97240014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.11313482" y3="-2.09210589" z3="2.49588554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01289856" y3="-1.0308674" z3="2.19256066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.38922358" y3="-2.24534098" z3="3.31757221">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52907481" y3="-2.33990873" z3="3.018491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.62222186" y3="-3.38795476" z3="3.3577909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25484101" y3="-2.20604249" z3="2.19664587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.92778871" y3="-1.41817644" z3="4.17886572">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88078942" y3="-0.36250117" z3="3.86490157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11583992" y3="-0.89448191" z3="6.83400782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22993789" y3="0.34141518" z3="6.98627435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91862739" y3="0.69551085" z3="5.98471647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00735324" y3="0.08825575" z3="7.84442673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59664765" y3="-0.73813395" z3="7.40165617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9014064" y3="1.31773215" z3="8.00693229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3075289" y3="2.14314203" z3="8.44311653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22272341" y3="1.66793523" z3="7.00778761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12974463" y3="1.05981148" z3="8.87541721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75915541" y3="0.26023976" z3="8.44714269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75332312" y3="1.96369307" z3="8.9682222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84031126" y3="0.74494296" z3="9.89250567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05144206" y3="-2.82980308" z3="5.88901746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.24245647" y3="-2.66933166" z3="6.97622528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38399746" y3="-0.61200094" z3="6.05029352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47529572" y3="0.38828529" z3="5.60974764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26115741" y3="1.78474455" z3="10.42622044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25316144" y3="1.73490394" z3="10.87489794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99282724" y3="1.84775042" z3="11.24968297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.32394009" y3="2.72326991" z3="9.84688166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52908824" y3="0.56925582" z3="9.54341032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48516871" y3="-0.35482569" z3="10.14499209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55377746" y3="0.62699753" z3="9.13153025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52196509" y3="0.44719061" z3="8.39201028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50688798" y3="0.35227878" z3="8.81258233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.5548309" y3="1.3559738" z3="7.7658161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83502345" y3="-0.77520976" z3="7.5562459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60467209" y3="-1.92747261" z3="8.04117225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73955305" y3="-0.64457399" z3="6.91882483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7464,-2.9969,1.3222;-3.4316,-2.8395,.4702;-2.8058,-4.0617,1.609;-1.7223,-2.7973,.9724;-3.1131,-2.0921,2.4959;-3.0129,-1.0309,2.1926;-2.3892,-2.2453,3.3176;-4.5291,-2.3399,3.0185;-4.6222,-3.388,3.3578;-5.2548,-2.206,2.1966;-4.9278,-1.4182,4.1789;-5.967,-1.6453,4.4694;-4.8808,-.3625,3.8649;-4.0545,-1.6367,5.3838;-2.1158,-.8945,6.834;-1.5474,-1.6929,6.3213;-2.3609,-1.314,7.8278;-1.2299,.3414,6.9863;-1.818,1.166,7.4313;-.9186,.6955,5.9847;.0074,.0883,7.8444;.5966,-.7381,7.4017;-.3122,-.267,8.8436;.9014,1.3177,8.0069;.3075,2.1431,8.4431;1.2227,1.6679,7.0078;2.1297,1.0598,8.8754;2.7592,.2602,8.4471;2.7533,1.9637,8.9682;1.8403,.7449,9.8925;-4.0514,-2.8298,5.889;-4.2425,-2.6693,6.9762;-3.384,-.612,6.0503;-3.4753,.3883,5.6097;-5.2612,1.7847,10.4262;-4.2532,1.7349,10.8749;-5.9928,1.8478,11.2497;-5.3239,2.7233,9.8469;-5.5291,.5693,9.5434;-5.4852,-.3548,10.145;-6.5538,.627,9.1315;-4.522,.4472,8.392;-3.5069,.3523,8.8126;-4.5548,1.356,7.7658;-4.835,-.7752,7.5562;-4.6047,-1.9275,8.0412;-5.7396,-.6446,6.9188;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264945490600</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">0.003846079801 0.000775149817 0.032791088317 0.008423815926</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121978284 -0.001596525 0.000124496 0.000189253 0.000303095 0.000474178 0.000748614 0.000801260 0.001128688 0.001277231 0.001546442 0.001857141 0.002457721 0.003068147 0.003229964 0.003820095 0.004797488 0.005125725 0.006203054 0.007332403 0.009958382 0.011730231 0.013991495 0.014623435 0.017048352 0.020166060 0.022182261 0.024189517 0.026502751 0.027917480 0.028548636 0.029998615 0.030738725 0.034007210 0.037337673 0.039775929 0.042137680 0.042915859 0.043082159 0.045637668 0.050727969 0.051633014 0.051867701 0.053409354 0.054995056 0.058756828 0.060775783 0.063981514 0.064617410 0.067487053 0.067804391 0.070182812 0.074210207 0.075760832 0.077720782 0.078461650 0.079725132 0.080942218 0.081286602 0.087038195 0.091874600 0.093619910 0.100473076 0.109023043 0.110393464 0.111675017 0.111845354 0.114190564 0.117132269 0.120431643 0.129262203 0.131622325 0.135784048 0.141108358 0.143897608 0.148596559 0.151789428 0.153242573 0.163071559 0.163922130 0.165124219 0.170545961 0.172337610 0.183542539 0.196063125 0.203445755 0.209735239 0.218705521 0.232994050 0.237302281 0.259062399 0.261573772 0.274769371 0.298554052 0.344266341 0.365784275 0.396703945 0.424102124 0.498001761 0.537134708 0.551267683 0.574536512 0.591713647 0.614133622 0.636557590 0.701325205 0.746896730 0.764410611 0.766846072 0.767879993 0.771427443 0.774476201 0.789842179 0.794460278 0.795443593 0.797732122 0.801505549 0.816671644 0.827753515 0.837068953 0.843947150 0.856175283 0.865365332 0.877786695 0.886925618 0.891803978 0.895668910 0.911222497 0.925239481 0.928797240 0.931357537 0.937272798 1.065507843 1.090196133 1.280985994</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">31</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.7649546" y3="-3.01346939" z3="1.31552292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.45108749" y3="-2.85592943" z3="0.46449462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.83280844" y3="-4.07692972" z3="1.60601462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.73551275" y3="-2.83010076" z3="0.95533922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.11943383" y3="-2.10269698" z3="2.4874021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01569238" y3="-1.04513811" z3="2.18310991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.39190505" y3="-2.26084314" z3="3.30616307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.535008" y3="-2.33946563" z3="3.01420077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.63293819" y3="-3.38470548" z3="3.3538101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.26562847" y3="-2.1986641" z3="2.19599977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.92063978" y3="-1.41189549" z3="4.17405049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.96647632" y3="-1.62339412" z3="4.4750535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86611296" y3="-0.35669414" z3="3.85777176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04637054" y3="-1.63133328" z3="5.37820371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10978983" y3="-0.89019707" z3="6.83144502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53928784" y3="-1.68554147" z3="6.31613505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3552851" y3="-1.31383587" z3="7.82327291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22659681" y3="0.34685249" z3="6.98922073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81749958" y3="1.16955175" z3="7.43404642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91281841" y3="0.70347882" z3="5.98945357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00837702" y3="0.09435092" z3="7.85063994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59955417" y3="-0.73138171" z3="7.4104524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31288658" y3="-0.26046148" z3="8.84843886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90002788" y3="1.32376265" z3="8.01540746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30349524" y3="2.14784074" z3="8.44998752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22337478" y3="1.67467373" z3="7.01786531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12510167" y3="1.066889" z3="8.88935892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76057149" y3="0.27106631" z3="8.46052709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74600409" y3="1.97469687" z3="8.99335978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82726443" y3="0.74484727" z3="9.90442829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04402111" y3="-2.82485414" z3="5.88177523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23606156" y3="-2.66672836" z3="6.96889365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37762497" y3="-0.60720135" z3="6.04728442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46927879" y3="0.39403318" z3="5.60889085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.25762444" y3="1.77782085" z3="10.42880616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.24998538" y3="1.72629512" z3="10.87809095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98986762" y3="1.8386428" z3="11.25185454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.31966532" y3="2.71800933" z3="9.85218892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52521902" y3="0.56508449" z3="9.54222045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48198541" y3="-0.36076071" z3="10.14107792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54955982" y3="0.62429042" z3="9.12967713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51717785" y3="0.44619971" z3="8.39129815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50244798" y3="0.35023976" z3="8.81247785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54962273" y3="1.35658888" z3="7.767462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82942101" y3="-0.77417035" z3="7.55236897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59935317" y3="-1.92719017" z3="8.03512825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73360568" y3="-0.64229538" z3="6.91468058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.765,-3.0135,1.3155;-3.4511,-2.8559,.4645;-2.8328,-4.0769,1.606;-1.7355,-2.8301,.9553;-3.1194,-2.1027,2.4874;-3.0157,-1.0451,2.1831;-2.3919,-2.2608,3.3062;-4.535,-2.3395,3.0142;-4.6329,-3.3847,3.3538;-5.2656,-2.1987,2.196;-4.9206,-1.4119,4.1741;-5.9665,-1.6234,4.4751;-4.8661,-.3567,3.8578;-4.0464,-1.6313,5.3782;-2.1098,-.8902,6.8314;-1.5393,-1.6855,6.3161;-2.3553,-1.3138,7.8233;-1.2266,.3469,6.9892;-1.8175,1.1696,7.434;-.9128,.7035,5.9895;.0084,.0944,7.8506;.5996,-.7314,7.4105;-.3129,-.2605,8.8484;.9,1.3238,8.0154;.3035,2.1478,8.45;1.2234,1.6747,7.0179;2.1251,1.0669,8.8894;2.7606,.2711,8.4605;2.746,1.9747,8.9934;1.8273,.7448,9.9044;-4.044,-2.8249,5.8818;-4.2361,-2.6667,6.9689;-3.3776,-.6072,6.0473;-3.4693,.394,5.6089;-5.2576,1.7778,10.4288;-4.25,1.7263,10.8781;-5.9899,1.8386,11.2519;-5.3197,2.718,9.8522;-5.5252,.5651,9.5422;-5.482,-.3608,10.1411;-6.5496,.6243,9.1297;-4.5172,.4462,8.3913;-3.5024,.3502,8.8125;-4.5496,1.3566,7.7675;-4.8294,-.7742,7.5524;-4.5994,-1.9272,8.0351;-5.7336,-.6423,6.9147;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264943315963</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">0.002878077590 0.000642647480 0.023287120658 0.008410739164</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977941 -0.001042891 0.000123950 0.000190591 0.000303328 0.000476128 0.000752867 0.000802948 0.001130754 0.001282674 0.001547005 0.001857104 0.002459252 0.003081127 0.003262518 0.003825779 0.004837683 0.005141883 0.006204629 0.007332169 0.009959191 0.011748202 0.013991386 0.014625386 0.017049547 0.020178395 0.022188908 0.024189763 0.026511660 0.027921461 0.028548609 0.030042027 0.030755703 0.034007330 0.037355443 0.039805150 0.042137915 0.042931125 0.043085252 0.045645594 0.050727112 0.051644757 0.051867580 0.053417198 0.054994523 0.059030983 0.061107330 0.064039676 0.064884955 0.067486181 0.067842237 0.070258026 0.074246544 0.075761228 0.077841415 0.078487703 0.079733943 0.080963334 0.081288735 0.087037426 0.091881489 0.093646994 0.100503282 0.109040442 0.110393517 0.111684893 0.111846164 0.114275271 0.117133747 0.120530859 0.129263959 0.131634700 0.135799848 0.141109312 0.143897478 0.148597528 0.151789344 0.153392620 0.163069804 0.163924014 0.165181155 0.170587164 0.172444669 0.183554692 0.196099342 0.203444657 0.209737007 0.218724437 0.233007638 0.237295553 0.259096479 0.261574345 0.274834814 0.298594455 0.344359975 0.365787286 0.396705685 0.424455739 0.498040430 0.537189818 0.552290237 0.574620840 0.591722675 0.614139083 0.636688273 0.701326604 0.746897745 0.764721558 0.766860337 0.767883279 0.771477517 0.774480666 0.789847019 0.794568041 0.795673975 0.797849185 0.801698193 0.817522235 0.827773445 0.837068726 0.844015348 0.856498999 0.865367199 0.877857589 0.886927650 0.891878339 0.895682753 0.911532630 0.925300414 0.928821881 0.931926525 0.937495218 1.065515693 1.090196048 1.280998950</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">32</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.7824655" y3="-3.03261959" z3="1.30919594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.47390317" y3="-2.87448332" z3="0.46145717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.85431892" y3="-4.09364199" z3="1.60565489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.75879987" y3="-2.85050683" z3="0.94696495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.12653414" y3="-2.11457446" z3="2.47904834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01500041" y3="-1.05813569" z3="2.16732472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.39817158" y3="-2.27252444" z3="3.29613362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54095348" y3="-2.33871052" z3="3.01301659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.64606357" y3="-3.382166" z3="3.36109583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.27006686" y3="-2.19982457" z3="2.19547437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.91707556" y3="-1.40204661" z3="4.16877794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.96006233" y3="-1.60777346" z3="4.46928544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.85361948" y3="-0.34835184" z3="3.84649521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04132861" y3="-1.62467466" z3="5.3715058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10459172" y3="-0.88583093" z3="6.82703432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53307315" y3="-1.67974058" z3="6.31135599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35030229" y3="-1.31115146" z3="7.81770688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22263636" y3="0.35125664" z3="6.98826388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81542888" y3="1.17288614" z3="7.43218829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90614153" y3="0.70935264" z3="5.99002846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0094971" y3="0.09871055" z3="7.85399508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60542391" y3="-0.72352146" z3="7.41220908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31668474" y3="-0.26227894" z3="8.84931338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89762998" y3="1.33104353" z3="8.02926859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29655146" y3="2.15222458" z3="8.46375381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22678772" y3="1.68701922" z3="7.0342211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11925895" y3="1.07432544" z3="8.90779222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75646917" y3="0.27976851" z3="8.48057372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7381367" y3="1.98110015" z3="9.01162748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82114581" y3="0.75246232" z3="9.92083467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03786051" y3="-2.81962919" z3="5.8721854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23024956" y3="-2.66387035" z3="6.95990925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37226273" y3="-0.60206315" z3="6.04276611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46411492" y3="0.40001887" z3="5.60644447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.25240369" y3="1.77086736" z3="10.43188267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.24493784" y3="1.71765059" z3="10.88135048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98491279" y3="1.82939824" z3="11.25486896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.31397131" y3="2.71285788" z3="9.85811854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52009292" y3="0.5608896" z3="9.54156972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47721428" y3="-0.36676645" z3="10.13766154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54431366" y3="0.62163904" z3="9.12898743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51182963" y3="0.44514392" z3="8.3905383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.49724419" y3="0.34792464" z3="8.81175213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54405361" y3="1.3573238" z3="7.76926042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82402429" y3="-0.77284822" z3="7.54813926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5936206" y3="-1.92744358" z3="8.02759552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72805616" y3="-0.63934807" z3="6.91072387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7825,-3.0326,1.3092;-3.4739,-2.8745,.4615;-2.8543,-4.0936,1.6057;-1.7588,-2.8505,.947;-3.1265,-2.1146,2.479;-3.015,-1.0581,2.1673;-2.3982,-2.2725,3.2961;-4.541,-2.3387,3.013;-4.6461,-3.3822,3.3611;-5.2701,-2.1998,2.1955;-4.9171,-1.402,4.1688;-5.9601,-1.6078,4.4693;-4.8536,-.3484,3.8465;-4.0413,-1.6247,5.3715;-2.1046,-.8858,6.827;-1.5331,-1.6797,6.3114;-2.3503,-1.3112,7.8177;-1.2226,.3513,6.9883;-1.8154,1.1729,7.4322;-.9061,.7094,5.99;.0095,.0987,7.854;.6054,-.7235,7.4122;-.3167,-.2623,8.8493;.8976,1.331,8.0293;.2966,2.1522,8.4638;1.2268,1.687,7.0342;2.1193,1.0743,8.9078;2.7565,.2798,8.4806;2.7381,1.9811,9.0116;1.8211,.7525,9.9208;-4.0379,-2.8196,5.8722;-4.2302,-2.6639,6.9599;-3.3723,-.6021,6.0428;-3.4641,.4,5.6064;-5.2524,1.7709,10.4319;-4.2449,1.7177,10.8814;-5.9849,1.8294,11.2549;-5.314,2.7129,9.8581;-5.5201,.5609,9.5416;-5.4772,-.3668,10.1377;-6.5443,.6216,9.129;-4.5118,.4451,8.3905;-3.4972,.3479,8.8118;-4.5441,1.3573,7.7693;-4.824,-.7728,7.5481;-4.5936,-1.9274,8.0276;-5.7281,-.6393,6.9107;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264936152991</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">0.002761778035 0.000533027097 0.039240483220 0.008429964175</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977702 -0.000822849 0.000124443 0.000190105 0.000304416 0.000477326 0.000773373 0.000810222 0.001130905 0.001306813 0.001551102 0.001867929 0.002459147 0.003087626 0.003308636 0.003827870 0.004882642 0.005198872 0.006204493 0.007333288 0.009981715 0.011760833 0.013991377 0.014624968 0.017052252 0.020219017 0.022186707 0.024190146 0.026512242 0.027933770 0.028548911 0.030081693 0.030758956 0.034007432 0.037369942 0.039807848 0.042137872 0.042938941 0.043088639 0.045649312 0.050728558 0.051646076 0.051867248 0.053452223 0.054999356 0.059145278 0.061281640 0.064066917 0.065091867 0.067503366 0.067873321 0.070306068 0.074289115 0.075763034 0.077946964 0.078521012 0.079746231 0.080972540 0.081291231 0.087041465 0.091899980 0.093657333 0.100509709 0.109064093 0.110393556 0.111692126 0.111846742 0.114306922 0.117133801 0.120594485 0.129263681 0.131659091 0.135807259 0.141109130 0.143899485 0.148599980 0.151794989 0.153424581 0.163068200 0.163922615 0.165235668 0.170631009 0.172565206 0.183568995 0.196136500 0.203460450 0.209737618 0.218758549 0.233014416 0.237287886 0.259113219 0.261574279 0.274855278 0.298600374 0.344357726 0.365787583 0.396707302 0.424670021 0.498040035 0.537210409 0.552789801 0.574672848 0.591726820 0.614140381 0.636718497 0.701348139 0.746898150 0.764783013 0.766862650 0.767887837 0.771492905 0.774481799 0.789850411 0.794609667 0.795737887 0.797890162 0.801802226 0.818317997 0.827796047 0.837070763 0.844077369 0.856967417 0.865370662 0.877859352 0.886930882 0.891907371 0.895704640 0.911881673 0.925319361 0.928841637 0.932294117 0.937715303 1.065515637 1.090196096 1.281015874</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">33</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.7988707" y3="-3.05166927" z3="1.30475273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.48629835" y3="-2.88665189" z3="0.45671997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.88542101" y3="-4.11272981" z3="1.60385519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.76779372" y3="-2.88974731" z3="0.93875535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.13144016" y3="-2.12484408" z3="2.47076724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00971457" y3="-1.07027513" z3="2.15732745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40276974" y3="-2.29009366" z3="3.28650142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54846427" y3="-2.33325964" z3="3.00751269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.66179114" y3="-3.37542756" z3="3.35309673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.28235089" y3="-2.18473415" z3="2.19337566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.91150346" y3="-1.39431867" z3="4.16468179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.95658836" y3="-1.59071216" z3="4.47181003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.84661735" y3="-0.34275112" z3="3.84349525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0338722" y3="-1.61947281" z3="5.36589312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09865004" y3="-0.88197606" z3="6.82338403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.52391129" y3="-1.67134602" z3="6.30291705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34528969" y3="-1.31446256" z3="7.8116518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22017273" y3="0.35761938" z3="6.99282507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81650828" y3="1.17650989" z3="7.43765151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90082552" y3="0.72006481" z3="5.99658686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00985965" y3="0.10534541" z3="7.86122584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60674089" y3="-0.71637506" z3="7.42126958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31668803" y3="-0.25501022" z3="8.85519454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89585039" y3="1.33719265" z3="8.03721172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.29303677" y3="2.15799093" z3="8.46904255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2260182" y3="1.6919552" z3="7.04356802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11451465" y3="1.0817774" z3="8.92013448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75501278" y3="0.28837121" z3="8.49533829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73182124" y3="1.99032709" z3="9.02941585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81074909" y3="0.75783196" z3="9.93195263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03031585" y3="-2.81510487" z3="5.86458162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22398773" y3="-2.66139534" z3="6.95251156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36603164" y3="-0.59756765" z3="6.03908302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.45853627" y3="0.4052596" z3="5.60459951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24831196" y3="1.76349286" z3="10.43467608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.24085527" y3="1.70918005" z3="10.8840132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.98086841" y3="1.81947872" z3="11.2578255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.31004681" y3="2.70713461" z3="9.86366816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51569328" y3="0.55601917" z3="9.54084315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47283626" y3="-0.37330011" z3="10.13432193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53984075" y3="0.61779768" z3="9.12823962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5070492" y3="0.44362255" z3="8.38974714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.49263784" y3="0.34526693" z3="8.81108584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.53914826" y3="1.35745674" z3="7.77094205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81861758" y3="-0.77219045" z3="7.54404208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.58847887" y3="-1.92759304" z3="8.02099403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72229023" y3="-0.63734888" z3="6.9062629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7989,-3.0517,1.3048;-3.4863,-2.8867,.4567;-2.8854,-4.1127,1.6039;-1.7678,-2.8897,.9388;-3.1314,-2.1248,2.4708;-3.0097,-1.0703,2.1573;-2.4028,-2.2901,3.2865;-4.5485,-2.3333,3.0075;-4.6618,-3.3754,3.3531;-5.2824,-2.1847,2.1934;-4.9115,-1.3943,4.1647;-5.9566,-1.5907,4.4718;-4.8466,-.3428,3.8435;-4.0339,-1.6195,5.3659;-2.0987,-.882,6.8234;-1.5239,-1.6713,6.3029;-2.3453,-1.3145,7.8117;-1.2202,.3576,6.9928;-1.8165,1.1765,7.4377;-.9008,.7201,5.9966;.0099,.1053,7.8612;.6067,-.7164,7.4213;-.3167,-.255,8.8552;.8959,1.3372,8.0372;.293,2.158,8.469;1.226,1.692,7.0436;2.1145,1.0818,8.9201;2.755,.2884,8.4953;2.7318,1.9903,9.0294;1.8107,.7578,9.932;-4.0303,-2.8151,5.8646;-4.224,-2.6614,6.9525;-3.366,-.5976,6.0391;-3.4585,.4053,5.6046;-5.2483,1.7635,10.4347;-4.2409,1.7092,10.884;-5.9809,1.8195,11.2578;-5.31,2.7071,9.8637;-5.5157,.556,9.5408;-5.4728,-.3733,10.1343;-6.5398,.6178,9.1282;-4.507,.4436,8.3897;-3.4926,.3453,8.8111;-4.5391,1.3575,7.7709;-4.8186,-.7722,7.544;-4.5885,-1.9276,8.021;-5.7223,-.6373,6.9063;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264919967162</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">0.002892141854 0.000559161432 0.026816421340 0.008418378732</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977421 -0.001023235 0.000127594 0.000191416 0.000304980 0.000477483 0.000793316 0.000871820 0.001131100 0.001340242 0.001565311 0.001905153 0.002459855 0.003089967 0.003344560 0.003899270 0.004914815 0.005371759 0.006215683 0.007338602 0.010119460 0.011760629 0.013991349 0.014631354 0.017054011 0.020275314 0.022203640 0.024190079 0.026513846 0.027965639 0.028552468 0.030118147 0.030763823 0.034007626 0.037375930 0.039810062 0.042139013 0.042942959 0.043092131 0.045649883 0.050732981 0.051645457 0.051867172 0.053565306 0.055031841 0.059201906 0.061395842 0.064086201 0.065232120 0.067583399 0.067901264 0.070343394 0.074341802 0.075763962 0.078056670 0.078574138 0.079767705 0.080974284 0.081293490 0.087059658 0.091926591 0.093657538 0.100509118 0.109116202 0.110393933 0.111701975 0.111846535 0.114337367 0.117133648 0.120688931 0.129265369 0.131700635 0.135811964 0.141109892 0.143910221 0.148601837 0.151830995 0.153424488 0.163066871 0.163921747 0.165269027 0.170666176 0.172663791 0.183582873 0.196177880 0.203519050 0.209737204 0.218752783 0.233013139 0.237288543 0.259110599 0.261574298 0.274853945 0.298608058 0.344521003 0.365798246 0.396712773 0.424832454 0.498040624 0.537219389 0.553041245 0.574748137 0.591727978 0.614140454 0.636722017 0.701438026 0.746898161 0.764783207 0.766862909 0.767889337 0.771492683 0.774483545 0.789852912 0.794646678 0.795741054 0.797892519 0.801822368 0.819101726 0.827817001 0.837076225 0.844111494 0.857643773 0.865377543 0.877945526 0.886932133 0.891907473 0.895724725 0.912435059 0.925329436 0.928853284 0.932422843 0.937810780 1.065525792 1.090196005 1.281026872</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">34</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.81677758" y3="-3.06780583" z3="1.29707819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.5121174" y3="-2.90944169" z3="0.45256583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.89653881" y3="-4.12361805" z3="1.60206681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.79461014" y3="-2.90067318" z3="0.92521553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.13964111" y3="-2.13706445" z3="2.46252148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01743428" y3="-1.08609027" z3="2.14195445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40758524" y3="-2.29775957" z3="3.27612168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55298638" y3="-2.33733982" z3="3.00821583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.67134035" y3="-3.37616145" z3="3.36485096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.28500546" y3="-2.1930075" z3="2.19432618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.90676045" y3="-1.38571379" z3="4.15930694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.95370218" y3="-1.56961811" z3="4.46904995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8265471" y3="-0.33406104" z3="3.8287944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02893351" y3="-1.61314561" z3="5.35962024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.09374579" y3="-0.87749235" z3="6.81975202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.51836856" y3="-1.66544284" z3="6.29946481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33956994" y3="-1.31054399" z3="7.80674543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21691211" y3="0.3617003" z3="6.99184577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81529986" y3="1.17948571" z3="7.43533118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89519605" y3="0.72498539" z3="5.9973299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01009646" y3="0.10987964" z3="7.86511627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61069211" y3="-0.71023657" z3="7.42637241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32176585" y3="-0.25322101" z3="8.85740133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8941142" y3="1.34332972" z3="8.04879909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28758064" y3="2.16257664" z3="8.47911238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23071281" y3="1.70115792" z3="7.05713357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1084122" y3="1.08796615" z3="8.93817021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.75321169" y3="0.29751289" z3="8.51373894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.72320484" y3="1.99755292" z3="9.05337498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79997512" y3="0.76001542" z3="9.94732641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02517036" y3="-2.81002137" z3="5.85558755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21887696" y3="-2.65891135" z3="6.94387717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36103903" y3="-0.59259291" z3="6.03529303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.45367152" y3="0.41114966" z3="5.60285428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24247288" y3="1.75700438" z3="10.43733446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.23503766" y3="1.70084177" z3="10.88655013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.97498597" y3="1.81096588" z3="11.26061056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.30369606" y3="2.70231305" z3="9.86902853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.51045581" y3="0.55229519" z3="9.53997935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46811181" y3="-0.37881095" z3="10.13073108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53450174" y3="0.61578641" z3="9.12734124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5017479" y3="0.44275841" z3="8.38874127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.48741725" y3="0.34314398" z3="8.8099888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.53356267" y3="1.35821832" z3="7.7723114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81350904" y3="-0.7707675" z3="7.53995677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.58337956" y3="-1.92759272" z3="8.01401079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71700975" y3="-0.63416852" z3="6.90245228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8168,-3.0678,1.2971;-3.5121,-2.9094,.4526;-2.8965,-4.1236,1.6021;-1.7946,-2.9007,.9252;-3.1396,-2.1371,2.4625;-3.0174,-1.0861,2.142;-2.4076,-2.2978,3.2761;-4.553,-2.3373,3.0082;-4.6713,-3.3762,3.3649;-5.285,-2.193,2.1943;-4.9068,-1.3857,4.1593;-5.9537,-1.5696,4.469;-4.8265,-.3341,3.8288;-4.0289,-1.6131,5.3596;-2.0937,-.8775,6.8198;-1.5184,-1.6654,6.2995;-2.3396,-1.3105,7.8067;-1.2169,.3617,6.9918;-1.8153,1.1795,7.4353;-.8952,.725,5.9973;.0101,.1099,7.8651;.6107,-.7102,7.4264;-.3218,-.2532,8.8574;.8941,1.3433,8.0488;.2876,2.1626,8.4791;1.2307,1.7012,7.0571;2.1084,1.088,8.9382;2.7532,.2975,8.5137;2.7232,1.9976,9.0534;1.8,.76,9.9473;-4.0252,-2.81,5.8556;-4.2189,-2.6589,6.9439;-3.361,-.5926,6.0353;-3.4537,.4111,5.6029;-5.2425,1.757,10.4373;-4.235,1.7008,10.8866;-5.975,1.811,11.2606;-5.3037,2.7023,9.869;-5.5105,.5523,9.54;-5.4681,-.3788,10.1307;-6.5345,.6158,9.1273;-4.5017,.4428,8.3887;-3.4874,.3431,8.81;-4.5336,1.3582,7.7723;-4.8135,-.7708,7.54;-4.5834,-1.9276,8.014;-5.717,-.6342,6.9025;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264900582717</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">0.003290899470 0.000650613035 0.037879740898 0.008415676437</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977061 -0.001362843 0.000127010 0.000191371 0.000305132 0.000478078 0.000792884 0.000906574 0.001131175 0.001336446 0.001572467 0.001920947 0.002459680 0.003090034 0.003338856 0.004068535 0.004919963 0.005554696 0.006270723 0.007343188 0.010569498 0.011777438 0.013992940 0.014684420 0.017052896 0.020295775 0.022260580 0.024191993 0.026528213 0.028008823 0.028565437 0.030142223 0.030798901 0.034008212 0.037375292 0.039836683 0.042141515 0.042944164 0.043093387 0.045649640 0.050735821 0.051649309 0.051866707 0.053829106 0.055147610 0.059221349 0.061445956 0.064096521 0.065243465 0.067704390 0.067917325 0.070370982 0.074394583 0.075764181 0.078140839 0.078655954 0.079817708 0.080976312 0.081294631 0.087094941 0.091959653 0.093661160 0.100529968 0.109205289 0.110395274 0.111717991 0.111847421 0.114384511 0.117134860 0.120840807 0.129272398 0.131768349 0.135820973 0.141112207 0.143932321 0.148602650 0.151885939 0.153537565 0.163070714 0.163922201 0.165290886 0.170693151 0.172725052 0.183580535 0.196180897 0.203608870 0.209737031 0.218749413 0.233020931 0.237291081 0.259114653 0.261574272 0.274865836 0.298619820 0.345435163 0.365870386 0.396735879 0.424989523 0.498074458 0.537224401 0.553099980 0.574885278 0.591731801 0.614141186 0.636746274 0.701572118 0.746898302 0.764939082 0.766879106 0.767889835 0.771515211 0.774488975 0.789853905 0.794669841 0.795741287 0.797894664 0.801823396 0.819722206 0.827827428 0.837078785 0.844113789 0.858605375 0.865392279 0.878390506 0.886932889 0.891936077 0.895736630 0.912925013 0.925330548 0.928857831 0.932445737 0.937851246 1.065583939 1.090196297 1.281039016</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">35</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.83416152" y3="-3.08519775" z3="1.29110626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.53042906" y3="-2.92126793" z3="0.4491412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.93205228" y3="-4.14307762" z3="1.60297663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80502342" y3="-2.93855292" z3="0.91175577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.14456113" y3="-2.14338328" z3="2.45218624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01281746" y3="-1.09321186" z3="2.12744123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.4103222" y3="-2.31019203" z3="3.26295225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55808827" y3="-2.33150361" z3="3.00336852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.67931617" y3="-3.36845822" z3="3.36031423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.29679019" y3="-2.18396331" z3="2.19368009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.90122637" y3="-1.38025681" z3="4.15517373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.94487893" y3="-1.56274706" z3="4.46787062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.82656315" y3="-0.33288785" z3="3.82662827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02149591" y3="-1.6084325" z3="5.35445915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08849993" y3="-0.87303888" z3="6.81648699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.51156737" y3="-1.65935554" z3="6.29506022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33570922" y3="-1.30904139" z3="7.80240732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21296587" y3="0.36672302" z3="6.99226208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81337183" y3="1.18405668" z3="7.43362053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88776952" y3="0.73052526" z3="5.99888777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01103621" y3="0.11480829" z3="7.86947359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61518678" y3="-0.70225893" z3="7.42941276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32378676" y3="-0.25313916" z3="8.85903572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89125907" y3="1.35013605" z3="8.06117563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2810486" y3="2.16680782" z3="8.49148233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23110554" y3="1.71162923" z3="7.07221613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10213254" y3="1.09506062" z3="8.9547189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7473561" y3="0.30344421" z3="8.53475573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71655332" y3="2.00349866" z3="9.06919625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79151206" y3="0.76992574" z3="9.96294021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01648469" y3="-2.8056846" z3="5.84922014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21189973" y3="-2.65592339" z3="6.93753876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35544457" y3="-0.58797326" z3="6.03153019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44892332" y3="0.41623971" z3="5.60050253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.23711661" y3="1.75070315" z3="10.44014334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.22960069" y3="1.69305372" z3="10.88895434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.96943071" y3="1.80257867" z3="11.26373767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.29823267" y3="2.69758925" z3="9.87449334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5055383" y3="0.54852372" z3="9.53956382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.46292305" y3="-0.38416563" z3="10.12773339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52976596" y3="0.6132123" z3="9.12763894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.49723694" y3="0.4421841" z3="8.38761631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.48274442" y3="0.34211913" z3="8.80831032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.52976951" y3="1.35906778" z3="7.77339204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80840493" y3="-0.76960403" z3="7.53614133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57802501" y3="-1.92705742" z3="8.00808161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71173659" y3="-0.63217483" z3="6.8985674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8342,-3.0852,1.2911;-3.5304,-2.9213,.4491;-2.9321,-4.1431,1.603;-1.805,-2.9386,.9118;-3.1446,-2.1434,2.4522;-3.0128,-1.0932,2.1274;-2.4103,-2.3102,3.263;-4.5581,-2.3315,3.0034;-4.6793,-3.3685,3.3603;-5.2968,-2.184,2.1937;-4.9012,-1.3803,4.1552;-5.9449,-1.5627,4.4679;-4.8266,-.3329,3.8266;-4.0215,-1.6084,5.3545;-2.0885,-.873,6.8165;-1.5116,-1.6594,6.2951;-2.3357,-1.309,7.8024;-1.213,.3667,6.9923;-1.8134,1.1841,7.4336;-.8878,.7305,5.9989;.011,.1148,7.8695;.6152,-.7023,7.4294;-.3238,-.2531,8.859;.8913,1.3501,8.0612;.281,2.1668,8.4915;1.2311,1.7116,7.0722;2.1021,1.0951,8.9547;2.7474,.3034,8.5348;2.7166,2.0035,9.0692;1.7915,.7699,9.9629;-4.0165,-2.8057,5.8492;-4.2119,-2.6559,6.9375;-3.3554,-.588,6.0315;-3.4489,.4162,5.6005;-5.2371,1.7507,10.4401;-4.2296,1.6931,10.889;-5.9694,1.8026,11.2637;-5.2982,2.6976,9.8745;-5.5055,.5485,9.5396;-5.4629,-.3842,10.1277;-6.5298,.6132,9.1276;-4.4972,.4422,8.3876;-3.4827,.3421,8.8083;-4.5298,1.3591,7.7734;-4.8084,-.7696,7.5361;-4.578,-1.9271,8.0081;-5.7117,-.6322,6.8986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264881120657</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">0.004088355205 0.000714037117 0.024626203084 0.008422898024</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976706 -0.001748532 0.000127990 0.000192970 0.000305244 0.000478505 0.000794369 0.000906945 0.001133536 0.001364431 0.001572104 0.001922631 0.002467187 0.003090031 0.003385709 0.004187969 0.004919800 0.005570990 0.006301650 0.007342559 0.011091408 0.012041037 0.013997691 0.014845573 0.017052606 0.020290259 0.022372294 0.024205321 0.026546611 0.028036233 0.028587137 0.030141778 0.030905552 0.034009814 0.037381779 0.039860338 0.042142228 0.042943981 0.043093695 0.045650052 0.050738103 0.051654565 0.051869256 0.054230606 0.055395617 0.059260088 0.061495441 0.064106054 0.065241686 0.067767409 0.067919516 0.070394422 0.074421752 0.075774956 0.078163692 0.078701835 0.079864226 0.080979772 0.081294246 0.087110953 0.091972397 0.093684064 0.100590062 0.109273557 0.110398973 0.111734962 0.111850211 0.114499660 0.117136161 0.120990055 0.129281363 0.131823400 0.135836051 0.141114257 0.143945257 0.148602719 0.151897341 0.153661417 0.163170322 0.163924947 0.165307103 0.170710064 0.172742109 0.183635091 0.196219813 0.203644318 0.209739649 0.218743985 0.233043626 0.237288613 0.259151329 0.261583875 0.274874326 0.298664701 0.347489442 0.366020311 0.396787138 0.425113605 0.498430800 0.537230837 0.553098912 0.575155349 0.591750813 0.614145553 0.636888810 0.701623227 0.746898942 0.765269164 0.766947314 0.767890115 0.771569266 0.774492405 0.789854073 0.794691347 0.795742349 0.797898125 0.801852778 0.820042579 0.827827885 0.837079771 0.844131906 0.859570703 0.865415061 0.878848503 0.886959798 0.891998541 0.895737342 0.913232553 0.925330821 0.928857001 0.932493882 0.937935654 1.065674912 1.090199629 1.281054239</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">36</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.85026351" y3="-3.10375435" z3="1.28668021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.54486612" y3="-2.93745803" z3="0.44447169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.94479389" y3="-4.15668623" z3="1.5981738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82695365" y3="-2.95600852" z3="0.91165431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.15368885" y3="-2.15893942" z3="2.44464939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01711542" y3="-1.11140793" z3="2.11427037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.41942535" y3="-2.32408572" z3="3.2545337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56739977" y3="-2.33364435" z3="3.00074592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.69865461" y3="-3.36987255" z3="3.36082622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.30510288" y3="-2.17909354" z3="2.19276229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.89781914" y3="-1.37187116" z3="4.1505517">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80609045" y3="-0.32262083" z3="3.81510617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01551163" y3="-1.60363125" z3="5.34769143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08228327" y3="-0.86986432" z3="6.81114452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.5014594" y3="-1.65064773" z3="6.28400867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32984801" y3="-1.3140469" z3="7.79419543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2109222" y3="0.37316831" z3="6.99711252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88254003" y3="0.74345165" z3="6.00635081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01077962" y3="0.12134089" z3="7.87730293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61604125" y3="-0.69551739" z3="7.43986832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32515409" y3="-0.24563885" z3="8.86566631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88929186" y3="1.35583316" z3="8.06996744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27726259" y3="2.17240765" z3="8.49675241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23166351" y3="1.71610796" z3="7.0823807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09648214" y3="1.10169696" z3="8.96899084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74705189" y3="0.31340689" z3="8.54891937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70809698" y3="2.01312645" z3="9.09242921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77894372" y3="0.77076544" z3="9.97491489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00995547" y3="-2.80180645" z3="5.84034791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20530851" y3="-2.65388877" z3="6.92930221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.34915195" y3="-0.58416587" z3="6.02650924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.4431077" y3="0.42073417" z3="5.59712167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.23118562" y3="1.74407275" z3="10.44206158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.22352927" y3="1.68531104" z3="10.89040865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.96326178" y3="1.79354401" z3="11.26606673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.29259991" y3="2.69258154" z3="9.87913208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49977125" y3="0.54429283" z3="9.53824477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45702347" y3="-0.38992363" z3="10.12397396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52409894" y3="0.61004984" z3="9.12671413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.49157147" y3="0.44091718" z3="8.38589496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.4771" y3="0.34001739" z3="8.80642888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.52429293" y3="1.35925778" z3="7.77382553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80233159" y3="-0.76891969" z3="7.53150257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57151808" y3="-1.92755451" z3="8.00075049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70549937" y3="-0.63043368" z3="6.89396298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8503,-3.1038,1.2867;-3.5449,-2.9375,.4445;-2.9448,-4.1567,1.5982;-1.827,-2.956,.9117;-3.1537,-2.1589,2.4446;-3.0171,-1.1114,2.1143;-2.4194,-2.3241,3.2545;-4.5674,-2.3336,3.0007;-4.6987,-3.3699,3.3608;-5.3051,-2.1791,2.1928;-4.8978,-1.3719,4.1506;-5.9466,-1.5381,4.47;-4.8061,-.3226,3.8151;-4.0155,-1.6036,5.3477;-2.0823,-.8699,6.8111;-1.5015,-1.6506,6.284;-2.3298,-1.314,7.7942;-1.2109,.3732,6.9971;-1.8153,1.1869,7.441;-.8825,.7435,6.0064;.0108,.1213,7.8773;.616,-.6955,7.4399;-.3252,-.2456,8.8657;.8893,1.3558,8.07;.2773,2.1724,8.4968;1.2317,1.7161,7.0824;2.0965,1.1017,8.969;2.7471,.3134,8.5489;2.7081,2.0131,9.0924;1.7789,.7708,9.9749;-4.01,-2.8018,5.8403;-4.2053,-2.6539,6.9293;-3.3492,-.5842,6.0265;-3.4431,.4207,5.5971;-5.2312,1.7441,10.4421;-4.2235,1.6853,10.8904;-5.9633,1.7935,11.2661;-5.2926,2.6926,9.8791;-5.4998,.5443,9.5382;-5.457,-.3899,10.124;-6.5241,.61,9.1267;-4.4916,.4409,8.3859;-3.4771,.34,8.8064;-4.5243,1.3593,7.7738;-4.8023,-.7689,7.5315;-4.5715,-1.9276,8.0008;-5.7055,-.6304,6.894;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264861929773</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">0.004256828577 0.000743489389 0.030643180916 0.008425138391</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976375 -0.001874115 0.000130487 0.000195856 0.000305422 0.000478405 0.000796677 0.000906864 0.001137480 0.001387841 0.001576404 0.001955866 0.002481518 0.003090178 0.003485371 0.004202512 0.004927345 0.005587326 0.006297806 0.007346358 0.011229095 0.012534624 0.014005765 0.015110087 0.017055930 0.020320248 0.022484894 0.024252694 0.026550717 0.028036626 0.028609344 0.030152721 0.031048535 0.034014024 0.037406190 0.039858559 0.042143797 0.042954819 0.043115602 0.045651417 0.050782707 0.051656360 0.051882278 0.054630966 0.055917186 0.059411661 0.061559617 0.064116308 0.065252669 0.067761755 0.067920594 0.070412907 0.074430373 0.075805577 0.078164890 0.078717530 0.079893969 0.080989503 0.081295460 0.087111074 0.091972110 0.093716347 0.100675762 0.109287995 0.110406036 0.111742983 0.111854507 0.114708699 0.117136327 0.121048368 0.129286922 0.131833969 0.135845022 0.141115224 0.143944739 0.148604903 0.151896548 0.153685662 0.163453421 0.163936561 0.165319820 0.170716590 0.172738952 0.183768607 0.196410273 0.203641220 0.209750651 0.218771694 0.233053367 0.237289912 0.259190765 0.261611683 0.274873386 0.298740488 0.350036985 0.366170540 0.396866768 0.425230802 0.499279633 0.537238777 0.553105637 0.575593611 0.591818417 0.614163680 0.637392193 0.701629141 0.746900143 0.765663287 0.767201770 0.767901338 0.771649383 0.774493085 0.789854153 0.794717359 0.795794063 0.797898192 0.801908140 0.820247865 0.827829010 0.837079737 0.844216916 0.860297665 0.865438380 0.878888911 0.887038308 0.892021150 0.895738420 0.913398686 0.925333062 0.928857992 0.932556478 0.938076159 1.065736156 1.090205567 1.281069073</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">37</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.86977086" y3="-3.11849825" z3="1.27987385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.57221112" y3="-2.9555721" z3="0.44207322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.97543707" y3="-4.17147164" z3="1.60076982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.8424633" y3="-2.98656868" z3="0.88857683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.15762644" y3="-2.16533392" z3="2.43810354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01712166" y3="-1.12047934" z3="2.10677785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.41950033" y3="-2.33687728" z3="3.24477459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56952193" y3="-2.32980427" z3="3.00000209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.70540028" y3="-3.36271341" z3="3.36732752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.30828774" y3="-2.17841954" z3="2.19299737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.89203359" y3="-1.36316779" z3="4.14529996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.93651079" y3="-1.52743935" z3="4.46388174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80194071" y3="-0.31845706" z3="3.80794268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01005534" y3="-1.59659309" z3="5.3418252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07709704" y3="-0.86462046" z3="6.80803487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.49650729" y3="-1.64470428" z3="6.28244972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32307185" y3="-1.3077456" z3="7.78999562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20719748" y3="0.37686626" z3="6.9947359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81333887" y3="1.19003351" z3="7.43574059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8769646" y3="0.74616622" z3="6.00571786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01094125" y3="0.12591608" z3="7.88079096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62076422" y3="-0.6890335" z3="7.44488451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33158076" y3="-0.24426763" z3="8.86715361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8869563" y3="1.36266854" z3="8.08233063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27084917" y3="2.17741095" z3="8.50777616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2359097" y3="1.72642341" z3="7.09694259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09018764" y3="1.10875184" z3="8.9867988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74210977" y3="0.32085361" z3="8.5696531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.70059351" y3="2.0189545" z3="9.11022265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77099341" y3="0.77872796" z3="9.99093494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00423924" y3="-2.79625055" z3="5.83113623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20010129" y3="-2.65179511" z3="6.9202524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.34410257" y3="-0.57869184" z3="6.02328203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43833846" y3="0.42733151" z3="5.59629596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22600151" y3="1.73700092" z3="10.44426658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21824491" y3="1.67687495" z3="10.89225845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.95791073" y3="1.78445593" z3="11.26847132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.28729872" y3="2.68688886" z3="9.88371646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49483793" y3="0.5397112" z3="9.53731146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45250826" y3="-0.39616389" z3="10.12046069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51896901" y3="0.60677679" z3="9.12546123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.48623996" y3="0.43932656" z3="8.38516764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.47206004" y3="0.33687008" z3="8.80605791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.51821378" y3="1.35939558" z3="7.77560957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79712703" y3="-0.76804042" z3="7.52741249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56687579" y3="-1.92787864" z3="7.99381784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70008072" y3="-0.62748036" z3="6.88998482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8698,-3.1185,1.2799;-3.5722,-2.9556,.4421;-2.9754,-4.1715,1.6008;-1.8425,-2.9866,.8886;-3.1576,-2.1653,2.4381;-3.0171,-1.1205,2.1068;-2.4195,-2.3369,3.2448;-4.5695,-2.3298,3;-4.7054,-3.3627,3.3673;-5.3083,-2.1784,2.193;-4.892,-1.3632,4.1453;-5.9365,-1.5274,4.4639;-4.8019,-.3185,3.8079;-4.0101,-1.5966,5.3418;-2.0771,-.8646,6.808;-1.4965,-1.6447,6.2824;-2.3231,-1.3077,7.79;-1.2072,.3769,6.9947;-1.8133,1.19,7.4357;-.877,.7462,6.0057;.0109,.1259,7.8808;.6208,-.689,7.4449;-.3316,-.2443,8.8672;.887,1.3627,8.0823;.2708,2.1774,8.5078;1.2359,1.7264,7.0969;2.0902,1.1088,8.9868;2.7421,.3209,8.5697;2.7006,2.019,9.1102;1.771,.7787,9.9909;-4.0042,-2.7963,5.8311;-4.2001,-2.6518,6.9203;-3.3441,-.5787,6.0233;-3.4383,.4273,5.5963;-5.226,1.737,10.4443;-4.2182,1.6769,10.8923;-5.9579,1.7845,11.2685;-5.2873,2.6869,9.8837;-5.4948,.5397,9.5373;-5.4525,-.3962,10.1205;-6.519,.6068,9.1255;-4.4862,.4393,8.3852;-3.4721,.3369,8.8061;-4.5182,1.3594,7.7756;-4.7971,-.768,7.5274;-4.5669,-1.9279,7.9938;-5.7001,-.6275,6.89;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264848797030</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">0.003202041285 0.000734873319 0.024813796726 0.008425837645</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976065 -0.001775905 0.000130316 0.000195491 0.000306781 0.000478453 0.000801020 0.000912050 0.001142003 0.001385979 0.001582130 0.001961586 0.002488044 0.003090106 0.003518073 0.004211155 0.004937339 0.005672476 0.006335415 0.007355325 0.011234028 0.012720562 0.014008605 0.015301201 0.017062079 0.020363221 0.022532610 0.024315836 0.026550716 0.028039917 0.028619621 0.030200091 0.031076199 0.034018633 0.037421923 0.040041909 0.042161417 0.042985461 0.043214537 0.045655365 0.050873830 0.051655873 0.051902899 0.054863913 0.056763969 0.059846488 0.061723886 0.064138943 0.065249647 0.067773795 0.067923669 0.070433107 0.074437693 0.075837853 0.078165509 0.078730577 0.079909297 0.080996410 0.081297007 0.087110579 0.091971081 0.093728678 0.100753536 0.109287207 0.110412621 0.111744023 0.111859232 0.114990243 0.117136888 0.121053943 0.129286292 0.131838162 0.135844383 0.141115403 0.143952938 0.148607552 0.151898672 0.153682036 0.163594009 0.163950420 0.165319005 0.170714534 0.172752113 0.183809815 0.196540786 0.203671365 0.209755754 0.218796766 0.233056116 0.237294893 0.259223769 0.261631075 0.274873138 0.298818332 0.351649640 0.366244075 0.396926740 0.425305582 0.499886706 0.537244642 0.553116523 0.576262075 0.591929190 0.614204282 0.638260762 0.701653678 0.746901868 0.765978284 0.767711523 0.768098392 0.771814452 0.774493915 0.789854491 0.794773599 0.796017731 0.797913754 0.801942891 0.820531174 0.827829227 0.837079734 0.844308480 0.860693111 0.865446292 0.879262325 0.887114070 0.892023247 0.895739200 0.913553664 0.925335070 0.928857181 0.932571777 0.938131443 1.065742376 1.090210242 1.281068621</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">38</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.88659617" y3="-3.13834976" z3="1.27447138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.58638684" y3="-2.97067285" z3="0.43680874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.9949588" y3="-4.18799278" z3="1.59866263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.86487304" y3="-3.00732814" z3="0.8901548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.16883795" y3="-2.17702465" z3="2.42540276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01739578" y3="-1.13323629" z3="2.08196405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43070292" y3="-2.34451663" z3="3.23121397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.57930729" y3="-2.32980287" z3="2.99510825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.71572996" y3="-3.36007485" z3="3.36107803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.32418004" y3="-2.17198457" z3="2.1926384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.88708121" y3="-1.35979012" z3="4.14233442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.93593665" y3="-1.51029761" z3="4.47135089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.78842761" y3="-0.31514006" z3="3.80153878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00130415" y3="-1.59368853" z3="5.33674232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0707726" y3="-0.86078481" z3="6.80374537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.48715607" y3="-1.63779138" z3="6.27515836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31913543" y3="-1.30956692" z3="7.78419314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20287649" y3="0.38248489" z3="6.99626256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8118548" y3="1.19502127" z3="7.43471431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86747412" y3="0.75309242" z3="6.00846794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01188258" y3="0.13148201" z3="7.88641446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62414376" y3="-0.68139749" z3="7.45033121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3326574" y3="-0.24165359" z3="8.87022827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88462537" y3="1.36906414" z3="8.09368607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26551164" y3="2.18182656" z3="8.51838283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23611195" y3="1.73506047" z3="7.11089624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08370009" y3="1.11543786" z3="9.0036907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.73910017" y3="0.32865036" z3="8.58932168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69263339" y3="2.02705701" z3="9.13316358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7581521" y3="0.78339611" z3="10.00612502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.99417185" y3="-2.79298696" z3="5.82606032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.19180648" y3="-2.6485175" z3="6.91507542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33735058" y3="-0.57503916" z3="6.01859243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43291619" y3="0.43098951" z3="5.59245006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22076506" y3="1.73100002" z3="10.44636654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21331247" y3="1.6692015" z3="10.89482168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.95313617" y3="1.77635539" z3="11.27031911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.28134908" y3="2.6825718" z3="9.88854212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48958699" y3="0.53635634" z3="9.53584448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44785901" y3="-0.40107806" z3="10.11649759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51354346" y3="0.60499476" z3="9.12385426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.48048571" y3="0.43866401" z3="8.38378902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.46648361" y3="0.33515184" z3="8.80478286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.51232577" y3="1.36010985" z3="7.77642605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79089998" y3="-0.7669051" z3="7.52353151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55998815" y3="-1.92726148" z3="7.98796905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69371918" y3="-0.62574871" z3="6.88617817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8866,-3.1383,1.2745;-3.5864,-2.9707,.4368;-2.995,-4.188,1.5987;-1.8649,-3.0073,.8902;-3.1688,-2.177,2.4254;-3.0174,-1.1332,2.082;-2.4307,-2.3445,3.2312;-4.5793,-2.3298,2.9951;-4.7157,-3.3601,3.3611;-5.3242,-2.172,2.1926;-4.8871,-1.3598,4.1423;-5.9359,-1.5103,4.4714;-4.7884,-.3151,3.8015;-4.0013,-1.5937,5.3367;-2.0708,-.8608,6.8037;-1.4872,-1.6378,6.2752;-2.3191,-1.3096,7.7842;-1.2029,.3825,6.9963;-1.8119,1.195,7.4347;-.8675,.7531,6.0085;.0119,.1315,7.8864;.6241,-.6814,7.4503;-.3327,-.2417,8.8702;.8846,1.3691,8.0937;.2655,2.1818,8.5184;1.2361,1.7351,7.1109;2.0837,1.1154,9.0037;2.7391,.3287,8.5893;2.6926,2.0271,9.1332;1.7582,.7834,10.0061;-3.9942,-2.793,5.8261;-4.1918,-2.6485,6.9151;-3.3374,-.575,6.0186;-3.4329,.431,5.5925;-5.2208,1.731,10.4464;-4.2133,1.6692,10.8948;-5.9531,1.7764,11.2703;-5.2813,2.6826,9.8885;-5.4896,.5364,9.5358;-5.4479,-.4011,10.1165;-6.5135,.605,9.1239;-4.4805,.4387,8.3838;-3.4665,.3352,8.8048;-4.5123,1.3601,7.7764;-4.7909,-.7669,7.5235;-4.56,-1.9273,7.988;-5.6937,-.6257,6.8862;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264825360336</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">0.004876691681 0.000892567808 0.029752004800 0.008421956488</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976581 -0.002433203 0.000131036 0.000195194 0.000306925 0.000478561 0.000807363 0.000949743 0.001140841 0.001424089 0.001591320 0.001961371 0.002487252 0.003092078 0.003520386 0.004267160 0.004959032 0.005749952 0.006437590 0.007365716 0.011234666 0.012707203 0.014008412 0.015332019 0.017071778 0.020377206 0.022523602 0.024350524 0.026554730 0.028061138 0.028618818 0.030232030 0.031087423 0.034019236 0.037420083 0.040527784 0.042198336 0.043012740 0.043444518 0.045662931 0.050989197 0.051655307 0.051929850 0.054954921 0.057757002 0.060641777 0.062364928 0.064182004 0.065251606 0.067773916 0.067925638 0.070432915 0.074444293 0.075851706 0.078171539 0.078755136 0.079940391 0.081006534 0.081296921 0.087123045 0.091975026 0.093728907 0.100819253 0.109289925 0.110416860 0.111743877 0.111864394 0.115279792 0.117136490 0.121057267 0.129288499 0.131880111 0.135867977 0.141115334 0.143969969 0.148607776 0.151905998 0.153716839 0.163590116 0.163949900 0.165325327 0.170720912 0.172778216 0.183811280 0.196551537 0.203680848 0.209755155 0.218833170 0.233055986 0.237287576 0.259235784 0.261629910 0.274887043 0.298816066 0.352110406 0.366247548 0.396945455 0.425323664 0.499945491 0.537245715 0.553228310 0.577185128 0.592057850 0.614269196 0.639308051 0.701798770 0.746902748 0.766195194 0.767838162 0.769021213 0.772320895 0.774505558 0.789854627 0.794858717 0.796401125 0.797953083 0.801952309 0.820985214 0.827833167 0.837079885 0.844325213 0.860872133 0.865446150 0.880889214 0.887138840 0.892052164 0.895740606 0.913578366 0.925343782 0.928857262 0.932576397 0.938130303 1.065742778 1.090211552 1.281071184</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">39</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90534297" y3="-3.15057486" z3="1.26880012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.60866981" y3="-2.98182188" z3="0.43341351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.02213581" y3="-4.19936011" z3="1.59509986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.87726636" y3="-3.03708014" z3="0.87238634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.17376928" y3="-2.18747078" z3="2.42046065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02785447" y3="-1.14887567" z3="2.08076666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43190116" y3="-2.35998193" z3="3.22308289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58319532" y3="-2.32940532" z3="2.9953064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.73541167" y3="-3.35986469" z3="3.37354405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.32653978" y3="-2.17266013" z3="2.19392989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.88317092" y3="-1.34843964" z3="4.1366558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.92699613" y3="-1.49625497" z3="4.46233903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77793005" y3="-0.30588121" z3="3.79123486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99673543" y3="-1.58695836" z3="5.32954578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06430797" y3="-0.8575691" z3="6.79807275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.47818912" y3="-1.62990211" z3="6.26492665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31160919" y3="-1.31250474" z3="7.77580154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20010437" y3="0.38803007" z3="6.9994288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81260197" y3="1.1971639" z3="7.44031966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86200421" y3="0.7645207" z3="6.01448064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01190648" y3="0.13712574" z3="7.89323923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62658576" y3="-0.67469759" z3="7.45907461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33520694" y3="-0.23689434" z3="8.87554174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88227944" y3="1.37495324" z3="8.10417864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26046622" y3="2.18709249" z3="8.52559759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23785102" y3="1.74128468" z3="7.1230469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07748491" y3="1.12221856" z3="9.01934801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.73664282" y3="0.33784695" z3="8.60601721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.68357593" y3="2.03481645" z3="9.15319863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74817413" y3="0.78729688" z3="10.01929741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.9882297" y3="-2.78828401" z3="5.81502753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18493906" y3="-2.64729539" z3="6.90519812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33132721" y3="-0.5704614" z3="6.01397568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42706115" y3="0.43680699" z3="5.59024795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21594722" y3="1.72495356" z3="10.44770739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.20899944" y3="1.66175385" z3="10.8970796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94918221" y3="1.76860726" z3="11.27096731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.27563236" y3="2.67787234" z3="9.89215934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.48434754" y3="0.53254922" z3="9.53415844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44346741" y3="-0.40619371" z3="10.11269566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50792867" y3="0.60256046" z3="9.12146502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.47436965" y3="0.43709558" z3="8.38272007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.46065893" y3="0.3326322" z3="8.80416868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.50574701" y3="1.35983826" z3="7.77727393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78408835" y3="-0.76656043" z3="7.51936274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55253635" y3="-1.92846738" z3="7.98053353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68704553" y3="-0.62422217" z3="6.882475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9053,-3.1506,1.2688;-3.6087,-2.9818,.4334;-3.0221,-4.1994,1.5951;-1.8773,-3.0371,.8724;-3.1738,-2.1875,2.4205;-3.0279,-1.1489,2.0808;-2.4319,-2.36,3.2231;-4.5832,-2.3294,2.9953;-4.7354,-3.3599,3.3735;-5.3265,-2.1727,2.1939;-4.8832,-1.3484,4.1367;-5.927,-1.4963,4.4623;-4.7779,-.3059,3.7912;-3.9967,-1.587,5.3295;-2.0643,-.8576,6.7981;-1.4782,-1.6299,6.2649;-2.3116,-1.3125,7.7758;-1.2001,.388,6.9994;-1.8126,1.1972,7.4403;-.862,.7645,6.0145;.0119,.1371,7.8932;.6266,-.6747,7.4591;-.3352,-.2369,8.8755;.8823,1.375,8.1042;.2605,2.1871,8.5256;1.2379,1.7413,7.123;2.0775,1.1222,9.0193;2.7366,.3378,8.606;2.6836,2.0348,9.1532;1.7482,.7873,10.0193;-3.9882,-2.7883,5.815;-4.1849,-2.6473,6.9052;-3.3313,-.5705,6.014;-3.4271,.4368,5.5902;-5.2159,1.725,10.4477;-4.209,1.6618,10.8971;-5.9492,1.7686,11.271;-5.2756,2.6779,9.8922;-5.4843,.5325,9.5342;-5.4435,-.4062,10.1127;-6.5079,.6026,9.1215;-4.4744,.4371,8.3827;-3.4607,.3326,8.8042;-4.5057,1.3598,7.7773;-4.7841,-.7666,7.5194;-4.5525,-1.9285,7.9805;-5.687,-.6242,6.8825;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264785200338</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">0.006973499313 0.001212020493 0.029144418274 0.008423106402</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977435 -0.003657024 0.000131491 0.000195529 0.000308268 0.000478942 0.000812323 0.000960791 0.001143702 0.001436756 0.001595109 0.001961327 0.002494331 0.003092328 0.003626779 0.004267144 0.004976702 0.005766304 0.006459684 0.007365771 0.011255552 0.012813002 0.014011631 0.015332611 0.017073377 0.020372209 0.022557208 0.024348305 0.026553995 0.028095890 0.028628220 0.030228033 0.031295688 0.034019867 0.037433725 0.040949035 0.042233222 0.043032653 0.043700140 0.045678879 0.051109592 0.051654478 0.051962386 0.054980474 0.058437291 0.061109734 0.063999883 0.064829881 0.065606296 0.067839461 0.067943798 0.070435365 0.074450206 0.075852553 0.078194857 0.078819478 0.080020942 0.081026913 0.081298348 0.087217222 0.092018326 0.093728717 0.100894107 0.109293479 0.110421169 0.111744098 0.111868769 0.115618034 0.117142568 0.121096601 0.129292566 0.131941906 0.135923980 0.141115764 0.143981044 0.148607867 0.151931224 0.153782188 0.163681786 0.163961791 0.165375907 0.170762290 0.172812473 0.183900190 0.196559606 0.203679881 0.209758553 0.218869230 0.233055688 0.237290689 0.259258179 0.261632487 0.274943185 0.298840102 0.352124231 0.366273270 0.396944726 0.425329084 0.500024049 0.537245638 0.553552196 0.578874861 0.592321169 0.614362967 0.640459074 0.702121883 0.746904046 0.766371410 0.767876568 0.770004004 0.773805711 0.774618676 0.789854720 0.794973470 0.797087413 0.798121331 0.801952411 0.821770301 0.827855921 0.837090016 0.844331353 0.861090267 0.865447094 0.883888704 0.887144326 0.892105239 0.895762213 0.913576708 0.925349370 0.928856988 0.932623163 0.938171029 1.065744599 1.090211944 1.281090057</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">40</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.92552826" y3="-3.17110551" z3="1.26205965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.63333049" y3="-2.9999297" z3="0.43060906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.04688042" y3="-4.21700379" z3="1.59469257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.90641078" y3="-3.05635658" z3="0.86469323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.18112721" y3="-2.19777686" z3="2.4132733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01482577" y3="-1.1562045" z3="2.06405922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43621163" y3="-2.37508487" z3="3.21223986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58973618" y3="-2.32689938" z3="2.99347418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.73345418" y3="-3.35085792" z3="3.36712278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.33508903" y3="-2.16647141" z3="2.19358356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.8772658" y3="-1.34501548" z3="4.13250276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.92765002" y3="-1.4767185" z3="4.46866432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76766573" y3="-0.3045674" z3="3.78434108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98933134" y3="-1.58254676" z3="5.32457273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05828259" y3="-0.85268063" z3="6.79452312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.47112281" y3="-1.62262859" z3="6.26081249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30412629" y3="-1.30934563" z3="7.77058314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1967701" y3="0.39237483" z3="6.99883154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81158387" y3="1.19981771" z3="7.43840938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85736435" y3="0.76998299" z3="6.01596074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01209664" y3="0.1419715" z3="7.89752748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63058075" y3="-0.66817046" z3="7.4650663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34046098" y3="-0.23456787" z3="8.87777547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87985196" y3="1.3814758" z3="8.1157428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.25435114" y3="2.19190678" z3="8.53562353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24065123" y3="1.75039854" z3="7.13685475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07134427" y3="1.12932948" z3="9.03597072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7325564" y3="0.34579628" z3="8.62526399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67585032" y3="2.04196955" z3="9.1717665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73919656" y3="0.79398821" z3="10.03432899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.98146212" y3="-2.78397401" z3="5.80861444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1784212" y3="-2.64509702" z3="6.89821268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32565748" y3="-0.56622414" z3="6.01054528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.422241" y3="0.44158021" z3="5.58847233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21152966" y3="1.71844106" z3="10.44886216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.20509948" y3="1.6535593" z3="10.89916359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94563264" y3="1.76082024" z3="11.27136835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.26995938" y3="2.67252456" z3="9.89521714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47959299" y3="0.52826627" z3="9.53238546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43967456" y3="-0.41191468" z3="10.10873547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50267704" y3="0.59958831" z3="9.11869274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.46837278" y3="0.43523241" z3="8.38186217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.45536151" y3="0.32892211" z3="8.80456215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.49830009" y3="1.35957049" z3="7.77871672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77801014" y3="-0.76619674" z3="7.51553695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54681771" y3="-1.92857149" z3="7.97461923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6809357" y3="-0.62226941" z3="6.87885575">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9255,-3.1711,1.2621;-3.6333,-2.9999,.4306;-3.0469,-4.217,1.5947;-1.9064,-3.0564,.8647;-3.1811,-2.1978,2.4133;-3.0148,-1.1562,2.0641;-2.4362,-2.3751,3.2122;-4.5897,-2.3269,2.9935;-4.7335,-3.3509,3.3671;-5.3351,-2.1665,2.1936;-4.8773,-1.345,4.1325;-5.9277,-1.4767,4.4687;-4.7677,-.3046,3.7843;-3.9893,-1.5825,5.3246;-2.0583,-.8527,6.7945;-1.4711,-1.6226,6.2608;-2.3041,-1.3093,7.7706;-1.1968,.3924,6.9988;-1.8116,1.1998,7.4384;-.8574,.77,6.016;.0121,.142,7.8975;.6306,-.6682,7.4651;-.3405,-.2346,8.8778;.8799,1.3815,8.1157;.2544,2.1919,8.5356;1.2407,1.7504,7.1369;2.0713,1.1293,9.036;2.7326,.3458,8.6253;2.6759,2.042,9.1718;1.7392,.794,10.0343;-3.9815,-2.784,5.8086;-4.1784,-2.6451,6.8982;-3.3257,-.5662,6.0105;-3.4222,.4416,5.5885;-5.2115,1.7184,10.4489;-4.2051,1.6536,10.8992;-5.9456,1.7608,11.2714;-5.27,2.6725,9.8952;-5.4796,.5283,9.5324;-5.4397,-.4119,10.1087;-6.5027,.5996,9.1187;-4.4684,.4352,8.3819;-3.4554,.3289,8.8046;-4.4983,1.3596,7.7787;-4.778,-.7662,7.5155;-4.5468,-1.9286,7.9746;-5.6809,-.6223,6.8789;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264758166469</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">0.006064957923 0.001310904072 0.027592942993 0.008422799889</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977669 -0.003830694 0.000131822 0.000195335 0.000308530 0.000479092 0.000811678 0.000960885 0.001143833 0.001443937 0.001596469 0.001963606 0.002493241 0.003095676 0.003657264 0.004283505 0.004974723 0.005765220 0.006472059 0.007365664 0.011275095 0.013065255 0.014021937 0.015429724 0.017072796 0.020379709 0.022607510 0.024355137 0.026557352 0.028138642 0.028656398 0.030257555 0.031498932 0.034024578 0.037452701 0.041051961 0.042246328 0.043038498 0.043743993 0.045686084 0.051171953 0.051658653 0.051982557 0.054981795 0.058706747 0.061256601 0.064120921 0.065028237 0.067234480 0.067901782 0.069431957 0.070528322 0.074451558 0.075853045 0.078227552 0.078935881 0.080214397 0.081133521 0.081315482 0.087396371 0.092089594 0.093740543 0.101016473 0.109293228 0.110427932 0.111743999 0.111870780 0.115924802 0.117172246 0.121169614 0.129291664 0.131948583 0.135943474 0.141117894 0.143982908 0.148608514 0.151963802 0.153820895 0.163828563 0.164062669 0.165498379 0.170839967 0.172860329 0.184080066 0.196568889 0.203688037 0.209758709 0.219014742 0.233055470 0.237321766 0.259286621 0.261632570 0.274970973 0.298996889 0.352237730 0.366525996 0.396969880 0.425500311 0.500493373 0.537246175 0.553878604 0.581249183 0.593015983 0.614501798 0.642047793 0.702459812 0.746905344 0.766474332 0.767909151 0.770578737 0.774451269 0.776786581 0.789855552 0.795063649 0.797552055 0.798742201 0.801964829 0.822800439 0.827908335 0.837116944 0.844392506 0.861553042 0.865447011 0.886794082 0.887204230 0.892171476 0.895816324 0.913598207 0.925377731 0.928859820 0.932770715 0.938291813 1.065749623 1.090211803 1.281114044</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">41</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.94227637" y3="-3.1833745" z3="1.25671002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.64981971" y3="-3.01169386" z3="0.42652842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.06950327" y3="-4.22812484" z3="1.5924438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.91824172" y3="-3.08394953" z3="0.85135999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.18901348" y3="-2.20933635" z3="2.40137288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02869046" y3="-1.17495841" z3="2.05251447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44751289" y3="-2.38686577" z3="3.20088882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5956581" y3="-2.32665908" z3="2.98876716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.75856347" y3="-3.35312333" z3="3.37304819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.34771764" y3="-2.1621613" z3="2.19411551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.87081392" y3="-1.33505034" z3="4.12941837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.91433295" y3="-1.46563272" z3="4.46446387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.75497959" y3="-0.29648549" z3="3.77712247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98084451" y3="-1.57718014" z3="5.31917628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0518179" y3="-0.84833776" z3="6.79173114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.46229545" y3="-1.61584458" z3="6.25647281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29947459" y3="-1.30898059" z3="7.76645312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19206915" y3="0.39761292" z3="6.9997951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80937476" y3="1.20493256" z3="7.4357148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84810538" y3="0.77499936" z3="6.01789016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01368622" y3="0.14756074" z3="7.90233506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6346562" y3="-0.66051967" z3="7.46974568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34088266" y3="-0.23184972" z3="8.88014367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87810189" y3="1.38803848" z3="8.12635796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24946356" y3="2.19634509" z3="8.54554301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24175941" y3="1.7595503" z3="7.15003429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06522139" y3="1.13611356" z3="9.05254229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7308735" y3="0.35485974" z3="8.64368192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66756834" y3="2.05044464" z3="9.19585293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72635007" y3="0.7971035" z3="10.04855741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97078399" y3="-2.77991853" z3="5.80093007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17015294" y3="-2.64265926" z3="6.89109345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31860368" y3="-0.56162812" z3="6.00725354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.41628871" y3="0.44672988" z3="5.58686574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20753919" y3="1.712527" z3="10.45053933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.20171442" y3="1.64570059" z3="10.90190366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94261387" y3="1.7536043" z3="11.27227102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.26444757" y3="2.66798401" z3="9.89900668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4753838" y3="0.52471047" z3="9.53091615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43672391" y3="-0.41685935" z3="10.10507784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49792459" y3="0.59769874" z3="9.11616675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.46280562" y3="0.43381836" z3="8.38144962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.45033873" y3="0.32603768" z3="8.80499357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.49165683" y3="1.35952012" z3="7.78041882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77182877" y3="-0.76553169" z3="7.5121747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54004937" y3="-1.92918125" z3="7.96831976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67432064" y3="-0.62064857" z3="6.8751895">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9423,-3.1834,1.2567;-3.6498,-3.0117,.4265;-3.0695,-4.2281,1.5924;-1.9182,-3.0839,.8514;-3.189,-2.2093,2.4014;-3.0287,-1.175,2.0525;-2.4475,-2.3869,3.2009;-4.5957,-2.3267,2.9888;-4.7586,-3.3531,3.373;-5.3477,-2.1622,2.1941;-4.8708,-1.3351,4.1294;-5.9143,-1.4656,4.4645;-4.755,-.2965,3.7771;-3.9808,-1.5772,5.3192;-2.0518,-.8483,6.7917;-1.4623,-1.6158,6.2565;-2.2995,-1.309,7.7665;-1.1921,.3976,6.9998;-1.8094,1.2049,7.4357;-.8481,.775,6.0179;.0137,.1476,7.9023;.6347,-.6605,7.4697;-.3409,-.2318,8.8801;.8781,1.388,8.1264;.2495,2.1963,8.5455;1.2418,1.7596,7.15;2.0652,1.1361,9.0525;2.7309,.3549,8.6437;2.6676,2.0504,9.1959;1.7264,.7971,10.0486;-3.9708,-2.7799,5.8009;-4.1702,-2.6427,6.8911;-3.3186,-.5616,6.0073;-3.4163,.4467,5.5869;-5.2075,1.7125,10.4505;-4.2017,1.6457,10.9019;-5.9426,1.7536,11.2723;-5.2644,2.668,9.899;-5.4754,.5247,9.5309;-5.4367,-.4169,10.1051;-6.4979,.5977,9.1162;-4.4628,.4338,8.3814;-3.4503,.326,8.805;-4.4917,1.3595,7.7804;-4.7718,-.7655,7.5122;-4.54,-1.9292,7.9683;-5.6743,-.6206,6.8752;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264753934442</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">0.005066656655 0.001101578378 0.029047408285 0.008419598494</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977127 -0.002818672 0.000132371 0.000197924 0.000310119 0.000480052 0.000819922 0.000960914 0.001144343 0.001468448 0.001613062 0.001968699 0.002504535 0.003107130 0.003657006 0.004299176 0.004996207 0.005767335 0.006539356 0.007365298 0.011291469 0.013266490 0.014035562 0.015636777 0.017095586 0.020398644 0.022609254 0.024364306 0.026557208 0.028179164 0.028682209 0.030301297 0.031539753 0.034027519 0.037454534 0.041051464 0.042250307 0.043038088 0.043742487 0.045685292 0.051176699 0.051673357 0.051984504 0.054982054 0.058771402 0.061328228 0.064133210 0.065024159 0.067398262 0.067900549 0.070394505 0.071677555 0.074456902 0.075858590 0.078248865 0.079055455 0.080384261 0.081246759 0.081417011 0.087556089 0.092107499 0.093838476 0.101233138 0.109295314 0.110438461 0.111747763 0.111870947 0.116227269 0.117206440 0.121198116 0.129305752 0.131965428 0.135948888 0.141122432 0.143983941 0.148608409 0.151997349 0.153829592 0.163865108 0.164176130 0.165651593 0.170924912 0.172930586 0.184282152 0.196572331 0.203691249 0.209763438 0.219151684 0.233059821 0.237317586 0.259366847 0.261677308 0.274970127 0.299082826 0.352568518 0.367154958 0.397034602 0.426012726 0.501100218 0.537247846 0.554005518 0.583172609 0.594354342 0.614656226 0.643877373 0.702549931 0.746906635 0.766497496 0.767937344 0.770904310 0.774512414 0.779204865 0.789856994 0.795088418 0.797626216 0.799097472 0.801976554 0.823795181 0.827965768 0.837162200 0.844458782 0.862125426 0.865450629 0.887078272 0.888352479 0.892242389 0.895846207 0.913596590 0.925425594 0.928872999 0.932958197 0.938398144 1.065779800 1.090211948 1.281130875</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">42</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.96563485" y3="-3.20158037" z3="1.2488065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.6780477" y3="-3.02407612" z3="0.4224968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.09855068" y3="-4.24375537" z3="1.58753135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.94566352" y3="-3.10807404" z3="0.84101572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19679118" y3="-2.21775069" z3="2.3964137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02419145" y3="-1.18307556" z3="2.03923393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44562377" y3="-2.3991305" z3="3.1898597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60090159" y3="-2.32527019" z3="2.99055719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.75784187" y3="-3.34543283" z3="3.37465257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.34783393" y3="-2.16193134" z3="2.19513385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.86712053" y3="-1.33238526" z3="4.12394702">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97511215" y3="-1.57370221" z3="5.31294311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0451898" y3="-0.84551365" z3="6.78596833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29267768" y3="-1.3121132" z3="7.75823142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18885374" y3="0.40330541" z3="7.0033664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80981712" y3="1.20736534" z3="7.44155433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.84111272" y3="0.78671029" z3="6.0241531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01403992" y3="0.15333581" z3="7.90990699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63788235" y3="-0.65303273" z3="7.4784157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87583318" y3="1.39419831" z3="8.13841081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2446309" y3="2.20167566" z3="8.55475491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24335572" y3="1.76661566" z3="7.16394733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05944839" y3="1.14275832" z3="9.06867966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.72636897" y3="0.36164715" z3="8.66279572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6603245" y3="2.05627668" z3="9.21190329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71901455" y3="0.80480228" z3="10.06302579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.96399066" y3="-2.77655289" z3="5.79346998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.16220631" y3="-2.64097291" z3="6.88382737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31239555" y3="-0.55842263" z3="6.00194545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.41068187" y3="0.45067616" z3="5.58330298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20389395" y3="1.70700242" z3="10.45124477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19896134" y3="1.63850985" z3="10.90434096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94045261" y3="1.7466503" z3="11.27178744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25917364" y3="2.66385993" z3="9.90196407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47105259" y3="0.52144373" z3="9.52835764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43407109" y3="-0.42133385" z3="10.1005979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49295143" y3="0.59624737" z3="9.11233498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.45686671" y3="0.43231488" z3="8.38000733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.44497439" y3="0.32333999" z3="8.80463785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.4847629" y3="1.35926686" z3="7.780896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76491999" y3="-0.76530933" z3="7.50784008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53253673" y3="-1.92972857" z3="7.96162853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66754952" y3="-0.61941516" z3="6.87137694">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9656,-3.2016,1.2488;-3.678,-3.0241,.4225;-3.0986,-4.2438,1.5875;-1.9457,-3.1081,.841;-3.1968,-2.2178,2.3964;-3.0242,-1.1831,2.0392;-2.4456,-2.3991,3.1899;-4.6009,-2.3253,2.9906;-4.7578,-3.3454,3.3747;-5.3478,-2.1619,2.1951;-4.8671,-1.3324,4.1239;-5.9157,-1.4485,4.467;-4.7446,-.2949,3.7686;-3.9751,-1.5737,5.3129;-2.0452,-.8455,6.786;-1.4526,-1.6086,6.2466;-2.2927,-1.3121,7.7582;-1.1889,.4033,7.0034;-1.8098,1.2074,7.4416;-.8411,.7867,6.0242;.014,.1533,7.9099;.6379,-.653,7.4784;-.343,-.2281,8.8859;.8758,1.3942,8.1384;.2446,2.2017,8.5548;1.2434,1.7666,7.1639;2.0594,1.1428,9.0687;2.7264,.3616,8.6628;2.6603,2.0563,9.2119;1.719,.8048,10.063;-3.964,-2.7766,5.7935;-4.1622,-2.641,6.8838;-3.3124,-.5584,6.0019;-3.4107,.4507,5.5833;-5.2039,1.707,10.4512;-4.199,1.6385,10.9043;-5.9405,1.7467,11.2718;-5.2592,2.6639,9.902;-5.4711,.5214,9.5284;-5.4341,-.4213,10.1006;-6.493,.5962,9.1123;-4.4569,.4323,8.38;-3.445,.3233,8.8046;-4.4848,1.3593,7.7809;-4.7649,-.7653,7.5078;-4.5325,-1.9297,7.9616;-5.6675,-.6194,6.8714;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264748065898</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">0.003937000535 0.000832244169 0.025979585395 0.008423468906</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976751 -0.001943566 0.000138796 0.000196954 0.000313900 0.000480851 0.000851255 0.000962114 0.001156722 0.001499509 0.001655553 0.001971046 0.002548689 0.003129948 0.003684269 0.004301920 0.005042475 0.005776542 0.006599588 0.007368420 0.011302258 0.013374755 0.014048703 0.015885244 0.017151963 0.020418904 0.022610414 0.024364800 0.026563945 0.028207894 0.028695794 0.030313700 0.031535527 0.034027685 0.037457266 0.041053229 0.042256064 0.043053270 0.043767712 0.045695846 0.051179827 0.051692308 0.051985432 0.054988999 0.058784891 0.061416517 0.064132983 0.065048550 0.067429642 0.067901045 0.070473514 0.072537176 0.074473999 0.075873786 0.078259349 0.079139810 0.080461558 0.081276452 0.081547548 0.087605948 0.092108345 0.094011057 0.101535818 0.109309116 0.110448137 0.111765236 0.111870828 0.116482609 0.117207584 0.121201424 0.129340349 0.132107160 0.136041867 0.141127721 0.143989025 0.148611352 0.152011805 0.153827102 0.163873192 0.164194844 0.165736408 0.170971469 0.172993055 0.184459720 0.196618031 0.203765499 0.209789784 0.219264903 0.233072376 0.237310628 0.259457983 0.261780975 0.274990854 0.299100282 0.352859192 0.368013061 0.397100849 0.426628260 0.501550584 0.537249688 0.554017208 0.583959623 0.595655884 0.614773731 0.645510334 0.702548608 0.746907111 0.766497870 0.767954486 0.771119994 0.774582155 0.780895980 0.789857958 0.795089768 0.797628933 0.799123173 0.801978252 0.824307525 0.827990899 0.837206832 0.844469327 0.862569540 0.865466842 0.887121122 0.888431085 0.892257510 0.895850316 0.913601423 0.925498439 0.928885970 0.933117113 0.938441212 1.065811962 1.090211929 1.281132544</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">43</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.98184704" y3="-3.21631061" z3="1.24406642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.69463059" y3="-3.03991603" z3="0.41920144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.12212616" y3="-4.25717157" z3="1.58924818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.96266331" y3="-3.13119794" z3="0.83049945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20412462" y3="-2.23008768" z3="2.38532583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02747579" y3="-1.19854504" z3="2.02650203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45686181" y3="-2.41399705" z3="3.17840093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60789386" y3="-2.32257105" z3="2.98578358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.7791304" y3="-3.34338871" z3="3.37479153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.36535711" y3="-2.1506799" z3="2.19684808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.85836457" y3="-1.32073638" z3="4.12249879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90337416" y3="-1.43173453" z3="4.46667662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.73168251" y3="-0.2859717" z3="3.76452978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96516758" y3="-1.56788872" z3="5.30903227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03812175" y3="-0.84060909" z3="6.78658362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.44659597" y3="-1.60432866" z3="6.24993044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28407455" y3="-1.30437234" z3="7.75851318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18299818" y3="0.40612035" z3="7.00106836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80446576" y3="1.21062354" z3="7.43590902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83607956" y3="0.78646349" z3="6.02270543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0172978" y3="0.15729998" z3="7.91123342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64548797" y3="-0.6464538" z3="7.48064071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3443519" y3="-0.22773515" z3="8.88494941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87475564" y3="1.40091088" z3="8.14836708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23848637" y3="2.20493839" z3="8.56510881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24673164" y3="1.77823699" z3="7.17672184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05448903" y3="1.15032355" z3="9.08425458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.72759339" y3="0.37427675" z3="8.67673505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.65121931" y3="2.06739555" z3="9.23788287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70784885" y3="0.8041617" z3="10.07555695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95409294" y3="-2.77258671" z3="5.78579065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15450612" y3="-2.64034848" z3="6.87656844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3048634" y3="-0.55404253" z3="6.0017919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40384356" y3="0.4557147" z3="5.58491363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20233865" y3="1.70051221" z3="10.45151626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.19813827" y3="1.63071678" z3="10.9060023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94018087" y3="1.73903552" z3="11.27086883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25632626" y3="2.65825073" z3="9.90380947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46837495" y3="0.51684467" z3="9.52609913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43213515" y3="-0.42717265" z3="10.09637613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48963307" y3="0.59244924" z3="9.10873053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.45254279" y3="0.43019819" z3="8.37912326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.44124582" y3="0.32117201" z3="8.80508431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.47997346" y3="1.35812172" z3="7.78151586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75866047" y3="-0.76598397" z3="7.50439172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52644834" y3="-1.93115441" z3="7.95619592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66070279" y3="-0.61944493" z3="6.86700781">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9818,-3.2163,1.2441;-3.6946,-3.0399,.4192;-3.1221,-4.2572,1.5892;-1.9627,-3.1312,.8305;-3.2041,-2.2301,2.3853;-3.0275,-1.1985,2.0265;-2.4569,-2.414,3.1784;-4.6079,-2.3226,2.9858;-4.7791,-3.3434,3.3748;-5.3654,-2.1507,2.1968;-4.8584,-1.3207,4.1225;-5.9034,-1.4317,4.4667;-4.7317,-.286,3.7645;-3.9652,-1.5679,5.309;-2.0381,-.8406,6.7866;-1.4466,-1.6043,6.2499;-2.2841,-1.3044,7.7585;-1.183,.4061,7.0011;-1.8045,1.2106,7.4359;-.8361,.7865,6.0227;.0173,.1573,7.9112;.6455,-.6465,7.4806;-.3444,-.2277,8.8849;.8748,1.4009,8.1484;.2385,2.2049,8.5651;1.2467,1.7782,7.1767;2.0545,1.1503,9.0843;2.7276,.3743,8.6767;2.6512,2.0674,9.2379;1.7078,.8042,10.0756;-3.9541,-2.7726,5.7858;-4.1545,-2.6403,6.8766;-3.3049,-.554,6.0018;-3.4038,.4557,5.5849;-5.2023,1.7005,10.4515;-4.1981,1.6307,10.906;-5.9402,1.739,11.2709;-5.2563,2.6583,9.9038;-5.4684,.5168,9.5261;-5.4321,-.4272,10.0964;-6.4896,.5924,9.1087;-4.4525,.4302,8.3791;-3.4412,.3212,8.8051;-4.48,1.3581,7.7815;-4.7587,-.766,7.5044;-4.5264,-1.9312,7.9562;-5.6607,-.6194,6.867;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264732085848</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">0.002977405012 0.000700201405 0.030348519706 0.008431011266</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976489 -0.001556600 0.000148192 0.000205204 0.000314370 0.000485103 0.000878298 0.000966461 0.001166133 0.001527417 0.001710070 0.001986968 0.002670692 0.003217941 0.003709314 0.004301839 0.005106225 0.005819977 0.006656192 0.007374397 0.011304754 0.013412818 0.014058719 0.016101222 0.017233799 0.020447060 0.022659338 0.024364951 0.026603348 0.028212058 0.028697639 0.030312235 0.031549061 0.034027678 0.037466050 0.041057670 0.042262692 0.043078409 0.043777375 0.045716503 0.051201785 0.051713988 0.051998758 0.054999366 0.058783634 0.061469965 0.064142065 0.065130231 0.067432243 0.067899690 0.070620789 0.072800928 0.074501209 0.075891187 0.078262594 0.079202515 0.080471284 0.081290829 0.081557841 0.087603108 0.092156263 0.094183600 0.101810625 0.109324020 0.110451093 0.111792484 0.111871989 0.116676327 0.117220245 0.121201677 0.129360031 0.132297909 0.136257709 0.141136133 0.144006980 0.148621449 0.152012431 0.153822865 0.163882577 0.164192929 0.165788031 0.171004488 0.173053287 0.184554858 0.196670230 0.204071216 0.209833627 0.219249001 0.233116994 0.237335183 0.259634719 0.261998311 0.275045818 0.299177835 0.352985209 0.368859264 0.397148596 0.427024549 0.501828680 0.537253724 0.554018394 0.584039506 0.596288224 0.614833546 0.646595203 0.702642452 0.746907131 0.766520516 0.767969050 0.771214829 0.774608747 0.781725721 0.789858064 0.795237948 0.797654094 0.799122120 0.801994246 0.824415067 0.827990778 0.837278132 0.844469344 0.862794062 0.865491148 0.887427136 0.888714634 0.892259929 0.895942158 0.913657522 0.925570957 0.928889617 0.933206752 0.938439354 1.065813624 1.090211663 1.281132984</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">44</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.00609135" y3="-3.22942435" z3="1.23727964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72497911" y3="-3.05082788" z3="0.41682541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.14633188" y3="-4.26681226" z3="1.58310892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.98839166" y3="-3.15247742" z3="0.81531012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.21363588" y3="-2.2380882" z3="2.37966789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0337579" y3="-1.20943643" z3="2.0172991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46084531" y3="-2.4255515" z3="3.16849442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.61303147" y3="-2.32260655" z3="2.98630859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.78358153" y3="-3.33911533" z3="3.37882875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.36659441" y3="-2.15197231" z3="2.19772238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.85443783" y3="-1.3190198" z3="4.11760778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90029458" y3="-1.42002378" z3="4.46875634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.72107897" y3="-0.28541025" z3="3.7547644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95826127" y3="-1.56451638" z3="5.30288737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03092901" y3="-0.83811364" z3="6.78087844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.43377042" y3="-1.59592765" z3="6.2379635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28072573" y3="-1.31277656" z3="7.75003853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17892962" y3="0.41252092" z3="7.00811313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80501622" y3="1.21405285" z3="7.44337072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82460257" y3="0.7993006" z3="6.03197079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01847791" y3="0.1636456" z3="7.92253534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64813686" y3="-0.63892936" z3="7.4928726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34375175" y3="-0.22211013" z3="8.89446754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87387806" y3="1.40650215" z3="8.16085987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23692311" y3="2.2106365" z3="8.57414229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24693589" y3="1.78236671" z3="7.19060001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05109818" y3="1.15672032" z3="9.09959342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.72120108" y3="0.37578157" z3="8.70081342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64953338" y3="2.06947727" z3="9.24462917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70530196" y3="0.82066166" z3="10.09131223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94559226" y3="-2.76891832" z3="5.77944369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.14575439" y3="-2.63718636" z3="6.8700817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29714162" y3="-0.55086373" z3="5.99526509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39677063" y3="0.45962167" z3="5.580324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20134547" y3="1.6950511" z3="10.45081198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.1982137" y3="1.6243367" z3="10.90751436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94115645" y3="1.73151944" z3="11.26862495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25415924" y3="2.65415476" z3="9.90519103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46509555" y3="0.51336396" z3="9.52200873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43000881" y3="-0.43187246" z3="10.09037408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48549914" y3="0.58967155" z3="9.1026044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44678011" y3="0.42926335" z3="8.37685922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.43633626" y3="0.31898208" z3="8.80464455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.47306907" y3="1.35848517" z3="7.78111327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75168692" y3="-0.76527918" z3="7.49973076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51793276" y3="-1.93090514" z3="7.9495168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6533896" y3="-0.61861367" z3="6.86222111">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0061,-3.2294,1.2373;-3.725,-3.0508,.4168;-3.1463,-4.2668,1.5831;-1.9884,-3.1525,.8153;-3.2136,-2.2381,2.3797;-3.0338,-1.2094,2.0173;-2.4608,-2.4256,3.1685;-4.613,-2.3226,2.9863;-4.7836,-3.3391,3.3788;-5.3666,-2.152,2.1977;-4.8544,-1.319,4.1176;-5.9003,-1.42,4.4688;-4.7211,-.2854,3.7548;-3.9583,-1.5645,5.3029;-2.0309,-.8381,6.7809;-1.4338,-1.5959,6.238;-2.2807,-1.3128,7.75;-1.1789,.4125,7.0081;-1.805,1.2141,7.4434;-.8246,.7993,6.032;.0185,.1636,7.9225;.6481,-.6389,7.4929;-.3438,-.2221,8.8945;.8739,1.4065,8.1609;.2369,2.2106,8.5741;1.2469,1.7824,7.1906;2.0511,1.1567,9.0996;2.7212,.3758,8.7008;2.6495,2.0695,9.2446;1.7053,.8207,10.0913;-3.9456,-2.7689,5.7794;-4.1458,-2.6372,6.8701;-3.2971,-.5509,5.9953;-3.3968,.4596,5.5803;-5.2013,1.6951,10.4508;-4.1982,1.6243,10.9075;-5.9412,1.7315,11.2686;-5.2542,2.6542,9.9052;-5.4651,.5134,9.522;-5.43,-.4319,10.0904;-6.4855,.5897,9.1026;-4.4468,.4293,8.3769;-3.4363,.319,8.8046;-4.4731,1.3585,7.7811;-4.7517,-.7653,7.4997;-4.5179,-1.9309,7.9495;-5.6534,-.6186,6.8622;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264708303495</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">0.003835570492 0.000727552111 0.036049458450 0.008424535372</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976933 -0.001753956 0.000167403 0.000219517 0.000314859 0.000497175 0.000898333 0.000980234 0.001167273 0.001553447 0.001736661 0.002047487 0.002802344 0.003601058 0.003808175 0.004341857 0.005182007 0.005953501 0.006649195 0.007385321 0.011304735 0.013410204 0.014059578 0.016156440 0.017252310 0.020457872 0.022763147 0.024368193 0.026701483 0.028213850 0.028697997 0.030318022 0.031554674 0.034027625 0.037464796 0.041058973 0.042270385 0.043094663 0.043776014 0.045731780 0.051218122 0.051758813 0.052017778 0.055013806 0.058780518 0.061496569 0.064175698 0.065384910 0.067432977 0.067900348 0.070822546 0.072890965 0.074502490 0.075896922 0.078263147 0.079230921 0.080474125 0.081304498 0.081556152 0.087622730 0.092221330 0.094288448 0.101939436 0.109328177 0.110451034 0.111818118 0.111885889 0.116727713 0.117297701 0.121203116 0.129365079 0.132402875 0.136496118 0.141143098 0.144035622 0.148638687 0.152044203 0.153851223 0.163891749 0.164195938 0.165824045 0.171026363 0.173102264 0.184551829 0.196667641 0.204633397 0.209896681 0.219277174 0.233167183 0.237332813 0.259790113 0.262310646 0.275183777 0.299666100 0.352998034 0.369569076 0.397158055 0.427021370 0.502046630 0.537263921 0.554018460 0.584166577 0.596367478 0.614844260 0.647012686 0.702721854 0.746907104 0.766563965 0.767992142 0.771251014 0.774608640 0.781947911 0.789858063 0.795614649 0.797778390 0.799146097 0.802149771 0.824416588 0.828001486 0.837415764 0.844473753 0.862897199 0.865516304 0.887573956 0.889969631 0.892274497 0.896247273 0.913684035 0.925628740 0.928909308 0.933362370 0.938446968 1.065819667 1.090214186 1.281133561</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">45</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.02353503" y3="-3.24599789" z3="1.23162083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.7406745" y3="-3.05743791" z3="0.41282784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.18131712" y3="-4.2844751" z3="1.58318241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.00586137" y3="-3.18059691" z3="0.81284346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.21920498" y3="-2.24675891" z3="2.37080578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03009746" y3="-1.21906929" z3="2.00055212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46327902" y3="-2.43474167" z3="3.1563901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.61727506" y3="-2.31881459" z3="2.98767971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.79370213" y3="-3.3330755" z3="3.38815921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.37524591" y3="-2.14883705" z3="2.20226275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.84763717" y3="-1.30768056" z3="4.11614605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.89270466" y3="-1.40107078" z3="4.46855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.70924282" y3="-0.27628791" z3="3.75095868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95054699" y3="-1.55873266" z3="5.29942958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02399882" y3="-0.83410919" z3="6.77991358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42820664" y3="-1.59157203" z3="6.23847382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27039816" y3="-1.30599306" z3="7.74799902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1741331" y3="0.415394" z3="7.00659265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.800832" y3="1.21524828" z3="7.4432571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.82259034" y3="0.80341762" z3="6.03223974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0219754" y3="0.16637992" z3="7.92176911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65433821" y3="-0.63437941" z3="7.49230707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34320221" y3="-0.22254987" z3="8.89237306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.8745395" y3="1.4114795" z3="8.16716052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23296205" y3="2.21281194" z3="8.58074925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2529182" y3="1.79209567" z3="7.19908336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04753445" y3="1.16242813" z3="9.11236822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.73021087" y3="0.39321344" z3="8.70459148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63814871" y3="2.08452278" z3="9.28067863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69085312" y3="0.80609711" z3="10.09913029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93711755" y3="-2.76522181" z3="5.77175259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13822133" y3="-2.63708521" z3="6.86331397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29054233" y3="-0.54656133" z3="5.99518136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39101362" y3="0.46455439" z3="5.58189971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20315373" y3="1.68991062" z3="10.45023186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.20075383" y3="1.62014469" z3="10.90857346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.94448315" y3="1.72467048" z3="11.26664539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.25636034" y3="2.64932308" z3="9.90546254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46365083" y3="0.50885985" z3="9.52001633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42847426" y3="-0.43677853" z3="10.08747655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48333482" y3="0.58441229" z3="9.09880446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44326271" y3="0.42700243" z3="8.37674712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.43340904" y3="0.31712266" z3="8.80587853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46937522" y3="1.35689395" z3="7.7821846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74558303" y3="-0.76645868" z3="7.49710313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51143235" y3="-1.93302801" z3="7.94472204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.64711095" y3="-0.61933172" z3="6.85926278">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0235,-3.246,1.2316;-3.7407,-3.0574,.4128;-3.1813,-4.2845,1.5832;-2.0059,-3.1806,.8128;-3.2192,-2.2468,2.3708;-3.0301,-1.2191,2.0006;-2.4633,-2.4347,3.1564;-4.6173,-2.3188,2.9877;-4.7937,-3.3331,3.3882;-5.3752,-2.1488,2.2023;-4.8476,-1.3077,4.1161;-5.8927,-1.4011,4.4685;-4.7092,-.2763,3.751;-3.9505,-1.5587,5.2994;-2.024,-.8341,6.7799;-1.4282,-1.5916,6.2385;-2.2704,-1.306,7.748;-1.1741,.4154,7.0066;-1.8008,1.2152,7.4433;-.8226,.8034,6.0322;.022,.1664,7.9218;.6543,-.6344,7.4923;-.3432,-.2225,8.8924;.8745,1.4115,8.1672;.233,2.2128,8.5807;1.2529,1.7921,7.1991;2.0475,1.1624,9.1124;2.7302,.3932,8.7046;2.6381,2.0845,9.2807;1.6909,.8061,10.0991;-3.9371,-2.7652,5.7718;-4.1382,-2.6371,6.8633;-3.2905,-.5466,5.9952;-3.391,.4646,5.5819;-5.2032,1.6899,10.4502;-4.2008,1.6201,10.9086;-5.9445,1.7247,11.2666;-5.2564,2.6493,9.9055;-5.4637,.5089,9.52;-5.4285,-.4368,10.0875;-6.4833,.5844,9.0988;-4.4433,.427,8.3767;-3.4334,.3171,8.8059;-4.4694,1.3569,7.7822;-4.7456,-.7665,7.4971;-4.5114,-1.933,7.9447;-5.6471,-.6193,6.8593;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264668402295</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">0.003703011352 0.000939063372 0.023618249262 0.008422658159</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121976325 -0.002699153 0.000158978 0.000233648 0.000316992 0.000504190 0.000897128 0.000975846 0.001169455 0.001557928 0.001735154 0.002091040 0.002805523 0.003585002 0.004185047 0.004945922 0.005417661 0.006438515 0.006890500 0.007394525 0.011340600 0.013426454 0.014060488 0.016188679 0.017270072 0.020461291 0.022862457 0.024380705 0.026850342 0.028263034 0.028723521 0.030316137 0.031570900 0.034028517 0.037493790 0.041071544 0.042270224 0.043098973 0.043794095 0.045729413 0.051215068 0.051851939 0.052024660 0.055012679 0.058777200 0.061491912 0.064209717 0.065757259 0.067451974 0.067904556 0.070927786 0.073007445 0.074533272 0.075897980 0.078263299 0.079233420 0.080551875 0.081308937 0.081600923 0.087666923 0.092249833 0.094317801 0.101935630 0.109329193 0.110451510 0.111821195 0.111928303 0.116738154 0.117375700 0.121202011 0.129365140 0.132396961 0.136606628 0.141143476 0.144044033 0.148641645 0.152241259 0.154042010 0.163907953 0.164209533 0.165921362 0.171077403 0.173145096 0.184674807 0.196849078 0.205225047 0.209949972 0.219470196 0.233248492 0.237325398 0.259978706 0.262756570 0.275300731 0.301109956 0.353053788 0.370017208 0.397160349 0.427588765 0.502438954 0.537274217 0.554115255 0.584736052 0.596366775 0.614844169 0.647036589 0.702732243 0.746907375 0.766591784 0.768042037 0.771271797 0.774645879 0.781994446 0.789858093 0.795916268 0.797899466 0.799419805 0.802838124 0.824580677 0.828014446 0.837662706 0.844585126 0.862931266 0.865524481 0.887592779 0.891124216 0.892277329 0.896604513 0.913695558 0.925635923 0.928959231 0.933668160 0.938570562 1.065844399 1.090215872 1.281136492</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">46</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.04430263" y3="-3.25826357" z3="1.22719279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.76429274" y3="-3.07493395" z3="0.4101243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.19530998" y3="-4.29072562" z3="1.57928683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.02927722" y3="-3.19798339" z3="0.79653708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.22834206" y3="-2.26026665" z3="2.36463411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03786697" y3="-1.23623901" z3="1.99687748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47188932" y3="-2.45550332" z3="3.14747544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62485031" y3="-2.31865065" z3="2.9838049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.80860862" y3="-3.33121915" z3="3.38159445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.38903378" y3="-2.13646148" z3="2.20379746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83861873" y3="-1.30179353" z3="4.11289644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.88485427" y3="-1.3825409" z3="4.47192191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.6926717" y3="-0.27220719" z3="3.74423204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94001527" y3="-1.55402024" z3="5.2948363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01683197" y3="-0.82933564" z3="6.77946091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.4191894" y3="-1.58560114" z3="6.23765445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26484221" y3="-1.30362995" z3="7.74702093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16804591" y3="0.42034107" z3="7.00863972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79632506" y3="1.2197294" z3="7.44338942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81381742" y3="0.808608" z3="6.03487363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02605203" y3="0.1709828" z3="7.92697671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66274121" y3="-0.62505611" z3="7.49357978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.34115449" y3="-0.22526873" z3="8.89427754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87371764" y3="1.41817076" z3="8.18176488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22899499" y3="2.21625706" z3="8.59623109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25346036" y3="1.80326142" z3="7.21646808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04516391" y3="1.16819143" z3="9.12690445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.72103584" y3="0.39382968" z3="8.72677628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63722147" y3="2.08186671" z3="9.27894682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69767951" y3="0.82415981" z3="10.11351354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92600611" y3="-2.76083784" z3="5.7654718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.12826286" y3="-2.63506901" z3="6.85661117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28267205" y3="-0.54214339" z3="5.99349521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38395061" y3="0.47006828" z3="5.5829072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.20683939" y3="1.68475915" z3="10.44908372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.20535129" y3="1.61659455" z3="10.90969794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.95015168" y3="1.71725885" z3="11.26382774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.26069291" y3="2.64461575" z3="9.90508034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46283962" y3="0.50409082" z3="9.51698554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42727099" y3="-0.44217791" z3="10.08351393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48169071" y3="0.57814082" z3="9.09347137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.439565" y3="0.42551337" z3="8.37587359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.43060616" y3="0.31609477" z3="8.80729733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46542317" y3="1.35658521" z3="7.78303612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73874711" y3="-0.76669785" z3="7.49338309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50364952" y3="-1.93355247" z3="7.93923774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6396918" y3="-0.61960375" z3="6.85468822">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0443,-3.2583,1.2272;-3.7643,-3.0749,.4101;-3.1953,-4.2907,1.5793;-2.0293,-3.198,.7965;-3.2283,-2.2603,2.3646;-3.0379,-1.2362,1.9969;-2.4719,-2.4555,3.1475;-4.6249,-2.3187,2.9838;-4.8086,-3.3312,3.3816;-5.389,-2.1365,2.2038;-4.8386,-1.3018,4.1129;-5.8849,-1.3825,4.4719;-4.6927,-.2722,3.7442;-3.94,-1.554,5.2948;-2.0168,-.8293,6.7795;-1.4192,-1.5856,6.2377;-2.2648,-1.3036,7.747;-1.168,.4203,7.0086;-1.7963,1.2197,7.4434;-.8138,.8086,6.0349;.0261,.171,7.927;.6627,-.6251,7.4936;-.3412,-.2253,8.8943;.8737,1.4182,8.1818;.229,2.2163,8.5962;1.2535,1.8033,7.2165;2.0452,1.1682,9.1269;2.721,.3938,8.7268;2.6372,2.0819,9.2789;1.6977,.8242,10.1135;-3.926,-2.7608,5.7655;-4.1283,-2.6351,6.8566;-3.2827,-.5421,5.9935;-3.384,.4701,5.5829;-5.2068,1.6848,10.4491;-4.2054,1.6166,10.9097;-5.9502,1.7173,11.2638;-5.2607,2.6446,9.9051;-5.4628,.5041,9.517;-5.4273,-.4422,10.0835;-6.4817,.5781,9.0935;-4.4396,.4255,8.3759;-3.4306,.3161,8.8073;-4.4654,1.3566,7.783;-4.7387,-.7667,7.4934;-4.5036,-1.9336,7.9392;-5.6397,-.6196,6.8547;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264638043825</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">0.004617792746 0.001027054964 0.033234334988 0.008421133906</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121975775 -0.002805990 0.000154670 0.000232880 0.000320517 0.000504664 0.000896784 0.001000776 0.001173482 0.001564987 0.001738579 0.002088932 0.002820609 0.003659734 0.004175982 0.005067394 0.005577567 0.006501911 0.007379967 0.007480084 0.011409900 0.013444081 0.014064015 0.016620544 0.017718939 0.020456247 0.022847485 0.024407099 0.026918166 0.028316937 0.028786411 0.030454153 0.031654747 0.034028972 0.037623620 0.041134683 0.042274517 0.043099516 0.043805331 0.045741216 0.051233556 0.051989523 0.052029659 0.055018727 0.058774730 0.061489264 0.064204259 0.066075755 0.067506935 0.067902156 0.070928265 0.073228746 0.074796916 0.075938668 0.078268997 0.079235326 0.080709401 0.081309220 0.081641400 0.087721993 0.092256273 0.094330066 0.101944824 0.109337942 0.110451598 0.111821762 0.111960494 0.116743277 0.117399793 0.121219776 0.129368359 0.132411670 0.136605056 0.141146517 0.144049229 0.148643822 0.152546953 0.154419914 0.163921595 0.164333782 0.166068328 0.171147060 0.173145757 0.185159962 0.197647452 0.205451298 0.209966153 0.219525864 0.233285858 0.237372461 0.260049186 0.263077714 0.275378073 0.302244979 0.353470728 0.370135446 0.397191314 0.429763025 0.503237180 0.537281214 0.554538226 0.585430579 0.596401335 0.614846915 0.647039346 0.702823807 0.746907518 0.766602689 0.768063794 0.771368648 0.774735924 0.782230312 0.789862233 0.795942195 0.797908919 0.799590950 0.803846794 0.825022420 0.828022388 0.837809202 0.845113452 0.862931627 0.865524762 0.887597374 0.891737330 0.892278428 0.896935163 0.913720992 0.925642349 0.929016170 0.934269387 0.939317126 1.065844058 1.090216070 1.281144021</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">47</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.06508201" y3="-3.27463119" z3="1.22179998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.79305769" y3="-3.08930983" z3="0.41033497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.22854432" y3="-4.30723415" z3="1.58577436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.05372057" y3="-3.22184162" z3="0.78566942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.23558494" y3="-2.26554342" z3="2.35695489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03485925" y3="-1.2429767" z3="1.97969844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47850896" y3="-2.46228495" z3="3.13787657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62832671" y3="-2.31263539" z3="2.9842647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.8173328" y3="-3.32267729" z3="3.39039855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.38817578" y3="-2.13431664" z3="2.2042806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83386223" y3="-1.29481634" z3="4.10909735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.87503859" y3="-1.37337123" z3="4.46979669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68548498" y3="-0.26801492" z3="3.73655862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9323438" y3="-1.54838217" z3="5.28933911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.00949605" y3="-0.82546425" z3="6.77639394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.40800909" y3="-1.57686627" z3="6.23009947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25990243" y3="-1.30764491" z3="7.7410248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16348279" y3="0.42665605" z3="7.01567457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79502133" y3="1.2232223" z3="7.45195778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80556573" y3="0.82016014" z3="6.04426145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0294862" y3="0.17712662" z3="7.93561398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66563689" y3="-0.61940914" z3="7.50560332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.33628226" y3="-0.2162341" z3="8.90230041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87653001" y3="1.42181832" z3="8.18763036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23204026" y3="2.21958727" z3="8.6015409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25481432" y3="1.80654797" z3="7.22340605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04647459" y3="1.17218145" z3="9.1359523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7288179" y3="0.40054628" z3="8.73564702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63715328" y3="2.09205869" z3="9.30303091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.68684226" y3="0.8205092" z3="10.12191407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91585359" y3="-2.75620859" z3="5.75772637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11857962" y3="-2.6323645" z3="6.8494918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27483362" y3="-0.53752962" z3="5.98930214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37703061" y3="0.47530941" z3="5.5807898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2119906" y3="1.67885444" z3="10.44790059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21151061" y3="1.61308255" z3="10.91108428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.9575287" y3="1.70802528" z3="11.26083195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.26733925" y3="2.63934877" z3="9.90500126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46220616" y3="0.49857852" z3="9.51356962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4256293" y3="-0.4483411" z3="10.07906136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48018192" y3="0.57036481" z3="9.08751231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43592682" y3="0.42388779" z3="8.37478887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.42782346" y3="0.31462241" z3="8.80827199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46162463" y3="1.35617727" z3="7.78383295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73208505" y3="-0.76677348" z3="7.48943569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49487748" y3="-1.93435152" z3="7.93268074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.632576" y3="-0.62010498" z3="6.85017452">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0651,-3.2746,1.2218;-3.7931,-3.0893,.4103;-3.2285,-4.3072,1.5858;-2.0537,-3.2218,.7857;-3.2356,-2.2655,2.357;-3.0349,-1.243,1.9797;-2.4785,-2.4623,3.1379;-4.6283,-2.3126,2.9843;-4.8173,-3.3227,3.3904;-5.3882,-2.1343,2.2043;-4.8339,-1.2948,4.1091;-5.875,-1.3734,4.4698;-4.6855,-.268,3.7366;-3.9323,-1.5484,5.2893;-2.0095,-.8255,6.7764;-1.408,-1.5769,6.2301;-2.2599,-1.3076,7.741;-1.1635,.4267,7.0157;-1.795,1.2232,7.452;-.8056,.8202,6.0443;.0295,.1771,7.9356;.6656,-.6194,7.5056;-.3363,-.2162,8.9023;.8765,1.4218,8.1876;.232,2.2196,8.6015;1.2548,1.8065,7.2234;2.0465,1.1722,9.136;2.7288,.4005,8.7356;2.6372,2.0921,9.303;1.6868,.8205,10.1219;-3.9159,-2.7562,5.7577;-4.1186,-2.6324,6.8495;-3.2748,-.5375,5.9893;-3.377,.4753,5.5808;-5.212,1.6789,10.4479;-4.2115,1.6131,10.9111;-5.9575,1.708,11.2608;-5.2673,2.6393,9.905;-5.4622,.4986,9.5136;-5.4256,-.4483,10.0791;-6.4802,.5704,9.0875;-4.4359,.4239,8.3748;-3.4278,.3146,8.8083;-4.4616,1.3562,7.7838;-4.7321,-.7668,7.4894;-4.4949,-1.9344,7.9327;-5.6326,-.6201,6.8502;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264627033599</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">0.004638354928 0.000925527815 0.028246076457 0.008422097741</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121975538 -0.002386204 0.000156495 0.000233003 0.000328860 0.000519539 0.000902574 0.001053241 0.001174505 0.001597068 0.001739920 0.002100571 0.002847176 0.003734915 0.004310640 0.005074908 0.005585462 0.006518151 0.007380690 0.007438441 0.011443747 0.013442026 0.014063687 0.016792406 0.018380110 0.020451028 0.022854490 0.024454751 0.026911620 0.028328642 0.028844817 0.030881996 0.031691588 0.034030440 0.037780657 0.041208775 0.042293591 0.043099518 0.043806548 0.045769133 0.051248558 0.052016377 0.052037719 0.055028029 0.058775734 0.061548117 0.064232226 0.066119689 0.067532984 0.067901507 0.071168138 0.073524659 0.075116626 0.076048633 0.078284695 0.079266785 0.080846184 0.081309124 0.081664846 0.087776483 0.092300923 0.094408468 0.101946550 0.109336669 0.110452085 0.111822180 0.111973861 0.116778901 0.117400620 0.121233443 0.129368597 0.132440228 0.136619352 0.141155923 0.144079790 0.148664496 0.152672768 0.154641290 0.163925650 0.164546084 0.166240315 0.171209322 0.173142784 0.185556784 0.198618678 0.205447938 0.209966224 0.219582900 0.233315380 0.237360429 0.260095900 0.263182886 0.275382990 0.302504719 0.354268683 0.370133311 0.397234840 0.431381411 0.504100134 0.537288004 0.554868374 0.585616025 0.596407913 0.614846998 0.647039448 0.703124970 0.746907683 0.766604153 0.768068343 0.771514108 0.774821459 0.783080942 0.789875090 0.795968875 0.797908921 0.799597912 0.804159055 0.825563873 0.828022692 0.837811760 0.845853711 0.863016024 0.865531373 0.887650666 0.892070289 0.892318067 0.897018817 0.913720730 0.925655898 0.929018031 0.934839354 0.941066656 1.065875091 1.090216590 1.281169180</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">48</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.08710296" y3="-3.2879244" z3="1.21706268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.81164175" y3="-3.09054791" z3="0.40714665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.25450747" y3="-4.31772783" z3="1.57310264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.07270373" y3="-3.2500877" z3="0.78076179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.24414186" y3="-2.27882272" z3="2.34998751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0418969" y3="-1.26027079" z3="1.97154343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.48080877" y3="-2.47744348" z3="3.12643552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63407141" y3="-2.31525586" z3="2.98621523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.82586668" y3="-3.32071691" z3="3.39693603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.40054283" y3="-2.13281707" z3="2.21035174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        <atom elementType="H" id="a13" x3="-4.66439491" y3="-0.26105935" z3="3.72961111">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15798206" y3="0.4310829" z3="7.01489541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80273477" y3="0.82761347" z3="6.04506629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03407598" y3="0.17990003" z3="7.9351283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.87797841" y3="1.42843122" z3="8.20055674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.22872221" y3="2.22214457" z3="8.61712363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26252511" y3="1.82109546" z3="7.23868222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.04595877" y3="1.17668897" z3="9.1505279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7297358" y3="0.40979082" z3="8.74446047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63345915" y3="2.09514656" z3="9.31835596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69094833" y3="0.81931734" z3="10.13300289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90569801" y3="-2.75185203" z3="5.7517757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1094589" y3="-2.63097902" z3="6.84357208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26734557" y3="-0.53254293" z3="5.98915069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37081233" y3="0.48072011" z3="5.58208252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.21879558" y3="1.67401852" z3="10.44555722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.21907455" y3="1.61178198" z3="10.91079759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.96614626" y3="1.70003318" z3="11.25681696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.27671972" y3="2.63443934" z3="9.90298058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46267792" y3="0.49334192" z3="9.51031668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4241515" y3="-0.45360486" z3="10.07545678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.47992214" y3="0.56187122" z3="9.08199586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43380141" y3="0.42243665" z3="8.37378539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.42628998" y3="0.31476516" z3="8.80893594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46040452" y3="1.35531629" z3="7.78400972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72589155" y3="-0.76748213" z3="7.48623467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.48763887" y3="-1.93509671" z3="7.92805878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.62588721" y3="-0.62120077" z3="6.84598722">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0871,-3.2879,1.2171;-3.8116,-3.0905,.4071;-3.2545,-4.3177,1.5731;-2.0727,-3.2501,.7808;-3.2441,-2.2788,2.35;-3.0419,-1.2603,1.9715;-2.4808,-2.4774,3.1264;-4.6341,-2.3153,2.9862;-4.8259,-3.3207,3.3969;-5.4005,-2.1328,2.2104;-4.8241,-1.2864,4.1075;-5.871,-1.3455,4.4761;-4.6644,-.2611,3.7296;-3.9223,-1.543,5.2863;-2.002,-.82,6.7758;-1.4011,-1.5711,6.2311;-2.2497,-1.2997,7.7397;-1.158,.4311,7.0149;-1.7898,1.2254,7.4542;-.8027,.8276,6.0451;.0341,.1799,7.9351;.6747,-.6123,7.5006;-.3364,-.2227,8.8995;.878,1.4284,8.2006;.2287,2.2221,8.6171;1.2625,1.8211,7.2387;2.046,1.1767,9.1505;2.7297,.4098,8.7445;2.6335,2.0951,9.3184;1.6909,.8193,10.133;-3.9057,-2.7519,5.7518;-4.1095,-2.631,6.8436;-3.2673,-.5325,5.9892;-3.3708,.4807,5.5821;-5.2188,1.674,10.4456;-4.2191,1.6118,10.9108;-5.9661,1.7,11.2568;-5.2767,2.6344,9.903;-5.4627,.4933,9.5103;-5.4242,-.4536,10.0755;-6.4799,.5619,9.082;-4.4338,.4224,8.3738;-3.4263,.3148,8.8089;-4.4604,1.3553,7.784;-4.7259,-.7675,7.4862;-4.4876,-1.9351,7.9281;-5.6259,-.6212,6.846;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264608218502</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">0.004618738861 0.000886277209 0.027372719787 0.008418265941</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121975520 -0.002074407 0.000146701 0.000234019 0.000338924 0.000527323 0.000908626 0.001075531 0.001174889 0.001636157 0.001741527 0.002151651 0.002863980 0.003752922 0.004584438 0.005075037 0.005588900 0.006537842 0.007384391 0.007540328 0.011460748 0.013445254 0.014063947 0.016844847 0.018642041 0.020454966 0.022853857 0.024499578 0.026947698 0.028330569 0.028880176 0.031338393 0.031688828 0.034042314 0.037859737 0.041212791 0.042304499 0.043099728 0.043807791 0.045786202 0.051245805 0.052014551 0.052040505 0.055027257 0.058824208 0.061888834 0.064334730 0.066148487 0.067540032 0.067900228 0.071404339 0.073858900 0.075314758 0.076217618 0.078295035 0.079310560 0.080955589 0.081312928 0.081670712 0.087836723 0.092460635 0.094738754 0.102165082 0.109360708 0.110454604 0.111830725 0.111974803 0.116797102 0.117407086 0.121231370 0.129374269 0.132439670 0.136639408 0.141162788 0.144111189 0.148691161 0.152716861 0.154680597 0.163930965 0.164608898 0.166290993 0.171220874 0.173141878 0.185711654 0.199098056 0.205467646 0.209972900 0.219576712 0.233330115 0.237426422 0.260118560 0.263194078 0.275444403 0.302494966 0.355016657 0.370161328 0.397266138 0.431760982 0.504702640 0.537309398 0.554863248 0.585657518 0.596408731 0.614849127 0.647163570 0.703479679 0.746910084 0.766621694 0.768069178 0.771624821 0.774877882 0.784750858 0.789896167 0.796085147 0.797926314 0.799748258 0.804156316 0.826162122 0.828031603 0.837869106 0.846204975 0.863033564 0.865532210 0.887741502 0.892146413 0.892813651 0.897117761 0.913726700 0.925731234 0.929034227 0.935163616 0.942850407 1.065991115 1.090217681 1.281187457</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">49</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.10657666" y3="-3.3038397" z3="1.21170212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.83627165" y3="-3.11294956" z3="0.4048991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.28188019" y3="-4.33157612" z3="1.58326297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.09981489" y3="-3.26723092" z3="0.76681762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.25011617" y3="-2.28772561" z3="2.34316228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03843778" y3="-1.27055619" z3="1.96010793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.48690638" y3="-2.4934248" z3="3.11657401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63810536" y3="-2.30779513" z3="2.98458456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.83897212" y3="-3.31247769" z3="3.39746088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.40756742" y3="-2.11996185" z3="2.2127821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.81633295" y3="-1.27774484" z3="4.10470764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.85548556" y3="-1.33736892" z3="4.47162125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.65560486" y3="-0.25603904" z3="3.72503774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.91218089" y3="-1.53670505" z3="5.28178278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99462704" y3="-0.81385087" z3="6.77611531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3892085" y3="-1.56028465" z3="6.22767904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24502453" y3="-1.30141313" z3="7.73764109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15377039" y3="0.4393261" z3="7.02401972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78844836" y3="1.23070528" z3="7.46481616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79662642" y3="0.84034803" z3="6.05593065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03804065" y3="0.18662899" z3="7.94446312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67782829" y3="-0.60417524" z3="7.50819035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32891098" y3="-0.21656745" z3="8.90710673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88075378" y3="1.43269699" z3="8.20943701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23334814" y3="2.22553254" z3="8.62821957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25988116" y3="1.82564776" z3="7.2490045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.0498571" y3="1.17815387" z3="9.15636435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.73231557" y3="0.41138289" z3="8.74980824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.63762515" y3="2.09602159" z3="9.32646073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69534534" y3="0.81898699" z3="10.13863988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89274183" y3="-2.74689312" z3="5.74432939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.0979923" y3="-2.62918007" z3="6.83643964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25920881" y3="-0.52692177" z3="5.98768462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36405409" y3="0.48773186" z3="5.58374159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.22813171" y3="1.66872504" z3="10.44284392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.22913971" y3="1.61099175" z3="10.91025231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.97744699" y3="1.69115712" z3="11.25240503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.28922813" y3="2.6289771" z3="9.90029546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46459823" y3="0.48718798" z3="9.50674768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42392439" y3="-0.45980708" z3="10.07170912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48092756" y3="0.55169643" z3="9.07554887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43224311" y3="0.4207306" z3="8.37302803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.42563148" y3="0.31492749" z3="8.81077395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.45959179" y3="1.35461293" z3="7.78471082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71940363" y3="-0.7683849" z3="7.48267775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47860125" y3="-1.93658353" z3="7.92242142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6187451" y3="-0.62337483" z3="6.84134281">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1066,-3.3038,1.2117;-3.8363,-3.1129,.4049;-3.2819,-4.3316,1.5833;-2.0998,-3.2672,.7668;-3.2501,-2.2877,2.3432;-3.0384,-1.2706,1.9601;-2.4869,-2.4934,3.1166;-4.6381,-2.3078,2.9846;-4.839,-3.3125,3.3975;-5.4076,-2.12,2.2128;-4.8163,-1.2777,4.1047;-5.8555,-1.3374,4.4716;-4.6556,-.256,3.725;-3.9122,-1.5367,5.2818;-1.9946,-.8139,6.7761;-1.3892,-1.5603,6.2277;-2.245,-1.3014,7.7376;-1.1538,.4393,7.024;-1.7884,1.2307,7.4648;-.7966,.8403,6.0559;.038,.1866,7.9445;.6778,-.6042,7.5082;-.3289,-.2166,8.9071;.8808,1.4327,8.2094;.2333,2.2255,8.6282;1.2599,1.8256,7.249;2.0499,1.1782,9.1564;2.7323,.4114,8.7498;2.6376,2.096,9.3265;1.6953,.819,10.1386;-3.8927,-2.7469,5.7443;-4.098,-2.6292,6.8364;-3.2592,-.5269,5.9877;-3.3641,.4877,5.5837;-5.2281,1.6687,10.4428;-4.2291,1.611,10.9103;-5.9774,1.6912,11.2524;-5.2892,2.629,9.9003;-5.4646,.4872,9.5067;-5.4239,-.4598,10.0717;-6.4809,.5517,9.0755;-4.4322,.4207,8.373;-3.4256,.3149,8.8108;-4.4596,1.3546,7.7847;-4.7194,-.7684,7.4827;-4.4786,-1.9366,7.9224;-5.6187,-.6234,6.8413;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264587515278</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">0.004157008531 0.000864565962 0.030042390305 0.008425387571</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121974918 -0.002065576 0.000128546 0.000237017 0.000336798 0.000526539 0.000908709 0.001074659 0.001174742 0.001639889 0.001741454 0.002172459 0.002871391 0.003763536 0.004651136 0.005075379 0.005629086 0.006559606 0.007384857 0.007745260 0.011473724 0.013445202 0.014064987 0.016866794 0.018638159 0.020500621 0.022866318 0.024520462 0.027019152 0.028335875 0.028927519 0.031426077 0.031903183 0.034061498 0.037862974 0.041247833 0.042302742 0.043099901 0.043822197 0.045790639 0.051269661 0.052033619 0.052060884 0.055061324 0.058970889 0.062305350 0.064478549 0.066192898 0.067541499 0.067898981 0.071471727 0.074147676 0.075337596 0.076321705 0.078295042 0.079341437 0.080969298 0.081328304 0.081707965 0.087848796 0.092619636 0.095259852 0.102813709 0.109461120 0.110457211 0.111854962 0.111976871 0.116796637 0.117453617 0.121284241 0.129396793 0.132439957 0.136643767 0.141163635 0.144116823 0.148705091 0.152718694 0.154672063 0.163935041 0.164640125 0.166330170 0.171236040 0.173139946 0.185763875 0.199246956 0.205507023 0.209984879 0.219665496 0.233382392 0.237625923 0.260228264 0.263207834 0.275684573 0.302517111 0.355685072 0.370189883 0.397274433 0.431757998 0.505337258 0.537357804 0.555055829 0.585684063 0.596408774 0.614854688 0.647361483 0.703640038 0.746910815 0.766669310 0.768072998 0.771636557 0.774914759 0.786395218 0.789914034 0.796174693 0.797996531 0.799773084 0.804172363 0.826973846 0.828117312 0.837906708 0.846264743 0.863090249 0.865535493 0.887807297 0.892162805 0.893697531 0.897287363 0.913732811 0.925817696 0.929060834 0.935344859 0.943820475 1.066061981 1.090221031 1.281206024</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">50</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.12648689" y3="-3.31951236" z3="1.21241335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.86233682" y3="-3.1257005" z3="0.41012485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.29978605" y3="-4.34248738" z3="1.58210403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.11794557" y3="-3.29727331" z3="0.75538551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.25737059" y3="-2.29634349" z3="2.33783884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04208762" y3="-1.28361859" z3="1.94466969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.49394666" y3="-2.49870712" z3="3.11015452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64123793" y3="-2.30741502" z3="2.98579129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.84429114" y3="-3.30711062" z3="3.4075171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.40849121" y3="-2.12132403" z3="2.21457085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.80675856" y3="-1.26896708" z3="4.09999839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.85251242" y3="-1.30837671" z3="4.47743891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.63494895" y3="-0.24859528" z3="3.71417847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90237661" y3="-1.52879193" z3="5.27711783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98886177" y3="-0.80683317" z3="6.77696153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38260143" y3="-1.55175753" z3="6.22941744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23949489" y3="-1.29476086" z3="7.73688394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1496157" y3="0.44568811" z3="7.02813271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78476702" y3="1.23453025" z3="7.4725041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79348363" y3="0.85108134" z3="6.06181501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04297748" y3="0.19069354" z3="7.94677827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68347177" y3="-0.59846934" z3="7.50817091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.32471058" y3="-0.2166265" z3="8.90874805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.88560634" y3="1.43676633" z3="8.21714276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.23748809" y3="2.22656861" z3="8.64198544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26534853" y3="1.83733412" z3="7.25770215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.05618788" y3="1.17823024" z3="9.16207164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74230754" y3="0.41732529" z3="8.74778156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.6417361" y3="2.09744458" z3="9.3418011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70059126" y3="0.80846964" z3="10.14145222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8819013" y3="-2.73981413" z3="5.73687291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08796061" y3="-2.62554445" z3="6.82901699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25252674" y3="-0.51968347" z3="5.98695972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35838628" y3="0.4956328" z3="5.58548408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.24038478" y3="1.66256998" z3="10.44142849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.24207323" y3="1.61012634" z3="10.91095936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99155475" y3="1.68046806" z3="11.24950515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.30560548" y3="2.62285575" z3="9.89919226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.46848252" y3="0.48016558" z3="9.50410813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42465311" y3="-0.46700991" z3="10.06871878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48405505" y3="0.53985482" z3="9.07043803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43304716" y3="0.41927795" z3="8.37272444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.42717038" y3="0.31555789" z3="8.81267919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46184622" y3="1.35432331" z3="7.78624278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71473759" y3="-0.76873162" z3="7.47917949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47127441" y3="-1.93711478" z3="7.91657599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.61342739" y3="-0.62505803" z3="6.8366136">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1265,-3.3195,1.2124;-3.8623,-3.1257,.4101;-3.2998,-4.3425,1.5821;-2.1179,-3.2973,.7554;-3.2574,-2.2963,2.3378;-3.0421,-1.2836,1.9447;-2.4939,-2.4987,3.1102;-4.6412,-2.3074,2.9858;-4.8443,-3.3071,3.4075;-5.4085,-2.1213,2.2146;-4.8068,-1.269,4.1;-5.8525,-1.3084,4.4774;-4.6349,-.2486,3.7142;-3.9024,-1.5288,5.2771;-1.9889,-.8068,6.777;-1.3826,-1.5518,6.2294;-2.2395,-1.2948,7.7369;-1.1496,.4457,7.0281;-1.7848,1.2345,7.4725;-.7935,.8511,6.0618;.043,.1907,7.9468;.6835,-.5985,7.5082;-.3247,-.2166,8.9087;.8856,1.4368,8.2171;.2375,2.2266,8.642;1.2653,1.8373,7.2577;2.0562,1.1782,9.1621;2.7423,.4173,8.7478;2.6417,2.0974,9.3418;1.7006,.8085,10.1415;-3.8819,-2.7398,5.7369;-4.088,-2.6255,6.829;-3.2525,-.5197,5.987;-3.3584,.4956,5.5855;-5.2404,1.6626,10.4414;-4.2421,1.6101,10.911;-5.9916,1.6805,11.2495;-5.3056,2.6229,9.8992;-5.4685,.4802,9.5041;-5.4247,-.467,10.0687;-6.4841,.5399,9.0704;-4.433,.4193,8.3727;-3.4272,.3156,8.8127;-4.4618,1.3543,7.7862;-4.7147,-.7687,7.4792;-4.4713,-1.9371,7.9166;-5.6134,-.6251,6.8366;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264550876900</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">0.004074744841 0.001103550336 0.034802733351 0.008422237877</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121973671 -0.003228922 0.000104890 0.000235741 0.000336759 0.000527782 0.000912161 0.001162070 0.001182055 0.001643510 0.001742302 0.002171524 0.002876146 0.003815192 0.004667471 0.005075894 0.005635198 0.006567491 0.007384974 0.007829263 0.011471132 0.013452858 0.014066758 0.016871209 0.018648656 0.020493311 0.022878406 0.024517858 0.027047507 0.028340566 0.028939648 0.031422936 0.032313598 0.034084024 0.037864287 0.041561748 0.042336790 0.043099996 0.043886903 0.045790264 0.051316995 0.052036722 0.052100212 0.055120986 0.059202943 0.062834111 0.064840638 0.066681291 0.067565888 0.067936461 0.071524727 0.074349804 0.075337185 0.076350519 0.078299008 0.079336003 0.080973053 0.081340473 0.081772637 0.087861922 0.092642319 0.095558103 0.103642665 0.109670493 0.110457224 0.111925764 0.111980518 0.116848307 0.117655639 0.121479034 0.129435750 0.132484993 0.136643710 0.141163414 0.144117753 0.148704786 0.152723344 0.154693715 0.163937089 0.164636285 0.166334729 0.171264750 0.173141805 0.185993934 0.199282246 0.205533708 0.209984357 0.219737960 0.233450929 0.237688217 0.260361582 0.263263717 0.275785538 0.302574450 0.356040800 0.370192187 0.397274213 0.432100750 0.505888554 0.537425629 0.555869106 0.585760309 0.596422487 0.614856301 0.647612003 0.703745941 0.746912291 0.766687569 0.768073120 0.771639037 0.774916294 0.787757698 0.789942347 0.796301310 0.798443767 0.800061739 0.804172601 0.827632433 0.828802925 0.837955327 0.846264768 0.863275654 0.865552786 0.887822741 0.892162966 0.894590532 0.897998646 0.914371320 0.925978477 0.929065431 0.935453050 0.944137646 1.066148478 1.090220522 1.281204592</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">51</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14385876" y3="-3.33348885" z3="1.20600107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.87616911" y3="-3.13154769" z3="0.40487785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.33458878" y3="-4.35800699" z3="1.58607188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.14023224" y3="-3.31590003" z3="0.76256346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.26356321" y3="-2.30783626" z3="2.32981245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04686923" y3="-1.29833148" z3="1.94121965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.49160496" y3="-2.51819341" z3="3.09652655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64395323" y3="-2.30508745" z3="2.98733306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.85098517" y3="-3.30179347" z3="3.41175121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.41936333" y3="-2.11556111" z3="2.22102267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.79779927" y3="-1.26044307" z3="4.09830925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.83567923" y3="-1.29902037" z3="4.47098416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.62215084" y3="-0.24449924" z3="3.70632638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89320853" y3="-1.52137967" z3="5.27424114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98270947" y3="-0.79886362" z3="6.77656811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37390226" y3="-1.54119228" z3="6.22700171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23373629" y3="-1.29052418" z3="7.73507923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1453732" y3="0.45450554" z3="7.03326977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78125729" y3="1.23977045" z3="7.4833477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79130841" y3="0.86588357" z3="6.06851964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04859081" y3="0.19543222" z3="7.94923769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68983769" y3="-0.58974715" z3="7.50341587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31809866" y3="-0.21976686" z3="8.90873862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89054508" y3="1.44139286" z3="8.22795154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24227913" y3="2.22773427" z3="8.65902227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26799517" y3="1.8477033" z3="7.27059785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.06370594" y3="1.17766245" z3="9.16813908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.74787247" y3="0.41957771" z3="8.74777545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.64875052" y3="2.09474088" z3="9.34863833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71450111" y3="0.80343144" z3="10.14612143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.86992289" y3="-2.73334406" z3="5.73161801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.07822672" y3="-2.62142316" z3="6.82360845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2460056" y3="-0.51222283" z3="5.98607469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.3537892" y3="0.50364209" z3="5.58650308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.25373664" y3="1.65690045" z3="10.43973487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25631871" y3="1.60993836" z3="10.91177042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00702315" y3="1.66965815" z3="11.245962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.32333204" y3="2.61722888" z3="9.89813754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47274257" y3="0.47402229" z3="9.50085488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.42545414" y3="-0.47334837" z3="10.0648387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.48750311" y3="0.52858509" z3="9.06453176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43421132" y3="0.41920517" z3="8.37195782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.42887856" y3="0.31782349" z3="8.81369304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46495974" y3="1.35519165" z3="7.78719043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71038148" y3="-0.76779478" z3="7.47570234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46467904" y3="-1.93604408" z3="7.91149835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60798559" y3="-0.62533256" z3="6.83121039">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1439,-3.3335,1.206;-3.8762,-3.1315,.4049;-3.3346,-4.358,1.5861;-2.1402,-3.3159,.7626;-3.2636,-2.3078,2.3298;-3.0469,-1.2983,1.9412;-2.4916,-2.5182,3.0965;-4.644,-2.3051,2.9873;-4.851,-3.3018,3.4118;-5.4194,-2.1156,2.221;-4.7978,-1.2604,4.0983;-5.8357,-1.299,4.471;-4.6222,-.2445,3.7063;-3.8932,-1.5214,5.2742;-1.9827,-.7989,6.7766;-1.3739,-1.5412,6.227;-2.2337,-1.2905,7.7351;-1.1454,.4545,7.0333;-1.7813,1.2398,7.4833;-.7913,.8659,6.0685;.0486,.1954,7.9492;.6898,-.5897,7.5034;-.3181,-.2198,8.9087;.8905,1.4414,8.228;.2423,2.2277,8.659;1.268,1.8477,7.2706;2.0637,1.1777,9.1681;2.7479,.4196,8.7478;2.6488,2.0947,9.3486;1.7145,.8034,10.1461;-3.8699,-2.7333,5.7316;-4.0782,-2.6214,6.8236;-3.246,-.5122,5.9861;-3.3538,.5036,5.5865;-5.2537,1.6569,10.4397;-4.2563,1.6099,10.9118;-6.007,1.6697,11.246;-5.3233,2.6172,9.8981;-5.4727,.474,9.5009;-5.4255,-.4733,10.0648;-6.4875,.5286,9.0645;-4.4342,.4192,8.372;-3.4289,.3178,8.8137;-4.465,1.3552,7.7872;-4.7104,-.7678,7.4757;-4.4647,-1.936,7.9115;-5.608,-.6253,6.8312;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264492787110</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">0.008184604789 0.001543527208 0.033931659560 0.008421455931</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121973440 -0.005401826 0.000108554 0.000248822 0.000347491 0.000530830 0.000926053 0.001165690 0.001236650 0.001648449 0.001743229 0.002198827 0.002879986 0.003872649 0.004835365 0.005075907 0.005641475 0.006566535 0.007390176 0.007831653 0.011483664 0.013449311 0.014067127 0.016872022 0.018691966 0.020500855 0.022877481 0.024518849 0.027045194 0.028340159 0.028939037 0.031441088 0.032776924 0.034120261 0.037870962 0.041989021 0.042618704 0.043100938 0.044092380 0.045790065 0.051312801 0.052034011 0.052114815 0.055122324 0.059460312 0.063006898 0.065107847 0.067340330 0.067597325 0.068912576 0.071641197 0.074412953 0.075345816 0.076345027 0.078310598 0.079360883 0.081085992 0.081362333 0.081879320 0.088030333 0.092645360 0.095660171 0.104274178 0.109908285 0.110460352 0.111967598 0.112045230 0.116935513 0.118162393 0.122245736 0.129480694 0.132588924 0.136664377 0.141164336 0.144118246 0.148709713 0.152810783 0.154775357 0.163937674 0.164637060 0.166395072 0.171404373 0.173276249 0.187330033 0.199312577 0.205531513 0.209985917 0.220098732 0.233604732 0.237699749 0.260501197 0.263511641 0.275903694 0.302585356 0.356174011 0.370195094 0.397281960 0.432972671 0.506588556 0.537518401 0.557100447 0.585881928 0.596446118 0.614857720 0.647801191 0.703774956 0.746912458 0.766699374 0.768074246 0.771666979 0.774943521 0.788215562 0.789950403 0.796321562 0.798670234 0.802647658 0.804541568 0.827805674 0.832294641 0.837972159 0.846296350 0.863385308 0.865562361 0.887828589 0.892163441 0.895171945 0.899463107 0.917031451 0.926233333 0.929072158 0.935523509 0.944286047 1.066183284 1.090226926 1.281204357</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">52</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16302479" y3="-3.3494275" z3="1.20998296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.89720311" y3="-3.14739872" z3="0.40945971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.34973438" y3="-4.36647977" z3="1.58403458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.15422623" y3="-3.34983169" z3="0.7439798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.26686877" y3="-2.31704184" z3="2.32998752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03370721" y3="-1.30780098" z3="1.92316256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.49952542" y3="-2.52643406" z3="3.09539897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64650882" y3="-2.3002022" z3="2.98818222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.86317639" y3="-3.29516413" z3="3.41986205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.41992717" y3="-2.10782982" z3="2.22335862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78902979" y3="-1.25238215" z3="4.09443831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.83185085" y3="-1.27597073" z3="4.47583017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.60913061" y3="-0.23854592" z3="3.70229159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8832961" y3="-1.51443688" z3="5.2707506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97772641" y3="-0.79071697" z3="6.77845885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36677033" y3="-1.52989563" z3="6.22712244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22936494" y3="-1.28632782" z3="7.73484652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14269305" y3="0.4629162" z3="7.0406088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77901781" y3="1.2449451" z3="7.49545517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79103789" y3="0.87949848" z3="6.0774286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05382709" y3="0.2002235" z3="7.95226827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69401665" y3="-0.58179554" z3="7.50039077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30809387" y3="-0.21983607" z3="8.91011477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.89512781" y3="1.44420509" z3="8.23461927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.24859911" y3="2.22730642" z3="8.67367993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26696999" y3="1.85681446" z3="7.27856427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.07224053" y3="1.17545164" z3="9.16841828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7560241" y3="0.42056581" z3="8.74108614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.65720928" y3="2.09282909" z3="9.35514169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72505332" y3="0.79361071" z3="10.14556595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.857382" y3="-2.72738848" z3="5.72567042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.06786648" y3="-2.61879732" z3="6.81765748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2404298" y3="-0.50496602" z3="5.98649082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35023612" y3="0.5117036" z3="5.58922149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26780323" y3="1.65089082" z3="10.43822933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27124457" y3="1.60932155" z3="10.91254021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02299664" y3="1.65876478" z3="11.24259688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34177195" y3="2.61110368" z3="9.89711991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.47802774" y3="0.46753403" z3="9.49818707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4271902" y3="-0.4799214" z3="10.06163176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.49196622" y3="0.51706694" z3="9.05932991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.43668133" y3="0.41859246" z3="8.37174354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.43176896" y3="0.32018288" z3="8.81512555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.46972956" y3="1.3554098" z3="7.78846404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7071107" y3="-0.76779537" z3="7.47294329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45857201" y3="-1.93639974" z3="7.90683053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60386047" y3="-0.62681303" z3="6.82708023">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.163,-3.3494,1.21;-3.8972,-3.1474,.4095;-3.3497,-4.3665,1.584;-2.1542,-3.3498,.744;-3.2669,-2.317,2.33;-3.0337,-1.3078,1.9232;-2.4995,-2.5264,3.0954;-4.6465,-2.3002,2.9882;-4.8632,-3.2952,3.4199;-5.4199,-2.1078,2.2234;-4.789,-1.2524,4.0944;-5.8319,-1.276,4.4758;-4.6091,-.2385,3.7023;-3.8833,-1.5144,5.2708;-1.9777,-.7907,6.7785;-1.3668,-1.5299,6.2271;-2.2294,-1.2863,7.7348;-1.1427,.4629,7.0406;-1.779,1.2449,7.4955;-.791,.8795,6.0774;.0538,.2002,7.9523;.694,-.5818,7.5004;-.3081,-.2198,8.9101;.8951,1.4442,8.2346;.2486,2.2273,8.6737;1.267,1.8568,7.2786;2.0722,1.1755,9.1684;2.756,.4206,8.7411;2.6572,2.0928,9.3551;1.7251,.7936,10.1456;-3.8574,-2.7274,5.7257;-4.0679,-2.6188,6.8177;-3.2404,-.505,5.9865;-3.3502,.5117,5.5892;-5.2678,1.6509,10.4382;-4.2712,1.6093,10.9125;-6.023,1.6588,11.2426;-5.3418,2.6111,9.8971;-5.478,.4675,9.4982;-5.4272,-.4799,10.0616;-6.492,.5171,9.0593;-4.4367,.4186,8.3717;-3.4318,.3202,8.8151;-4.4697,1.3554,7.7885;-4.7071,-.7678,7.4729;-4.4586,-1.9364,7.9068;-5.6039,-.6268,6.8271;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264442762925</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">0.010848787211 0.001854590879 0.024210737766 0.008422164413</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121973041 -0.006435109 0.000105016 0.000245828 0.000344783 0.000532177 0.000928266 0.001167038 0.001250138 0.001648268 0.001744117 0.002194384 0.002879619 0.003868345 0.004834236 0.005076210 0.005650990 0.006579532 0.007389240 0.007856905 0.011503187 0.013505417 0.014067111 0.016913518 0.018737883 0.020575969 0.023081114 0.024523988 0.027065241 0.028352017 0.028965668 0.031439591 0.033206561 0.034174865 0.037870515 0.042091036 0.043027180 0.043124919 0.044583271 0.045790934 0.051335235 0.052044709 0.052124323 0.055164608 0.059498677 0.063015782 0.065217623 0.067364738 0.067602148 0.070056693 0.072124713 0.074421978 0.075378661 0.076393848 0.078318717 0.079396119 0.081194635 0.081387194 0.081916375 0.088120673 0.092660686 0.095714117 0.104547180 0.110055757 0.110477012 0.111973688 0.112135216 0.116948888 0.118525334 0.123507231 0.129525289 0.132800113 0.136725421 0.141168913 0.144128315 0.148721695 0.152888084 0.155098274 0.163954965 0.164652579 0.166500052 0.171602697 0.173541501 0.191282143 0.199537800 0.205557723 0.209985471 0.220539602 0.233698172 0.237710621 0.260560986 0.263741000 0.275918589 0.302588763 0.356186871 0.370297181 0.397299019 0.433939705 0.507398262 0.537600017 0.557911870 0.586013389 0.596489301 0.614858233 0.647992783 0.703802523 0.746912717 0.766699589 0.768079738 0.771666636 0.775168051 0.788206888 0.789950664 0.796321359 0.798674854 0.803588692 0.807115349 0.827833703 0.837777847 0.840144830 0.846378085 0.863408119 0.865562813 0.887843167 0.892167696 0.895370405 0.900938191 0.923109255 0.927710882 0.929307423 0.935610621 0.944290365 1.066198334 1.090237419 1.281203867</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">53</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.17334441" y3="-3.3635723" z3="1.20459691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.91448494" y3="-3.1656119" z3="0.40878443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.37354981" y3="-4.38113835" z3="1.60006829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.17658649" y3="-3.36044763" z3="0.7458567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.27043618" y3="-2.32511766" z3="2.32068275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.04666048" y3="-1.32417779" z3="1.9232033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50078212" y3="-2.53803597" z3="3.08627029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.6465573" y3="-2.29889774" z3="2.98827372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.86319743" y3="-3.28819111" z3="3.42155735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.42091807" y3="-2.10448723" z3="2.22456572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.77819379" y3="-1.24179286" z3="4.09136533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.81970384" y3="-1.25358967" z3="4.47265669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58491987" y3="-0.22977974" z3="3.68998168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87403939" y3="-1.50585245" z3="5.26753194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97387313" y3="-0.78308472" z3="6.78219702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36150609" y3="-1.52079491" z3="6.23161385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22661811" y3="-1.27951689" z3="7.7372299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14037634" y3="0.47014796" z3="7.04784589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77675441" y3="1.24876693" z3="7.50869523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79158416" y3="0.89247605" z3="6.08599483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05918642" y3="0.20431977" z3="7.95442102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69896638" y3="-0.57507553" z3="7.49758741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30011599" y3="-0.22088752" z3="8.91148055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90039469" y3="1.44724797" z3="8.24060241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2547365" y3="2.22656132" z3="8.68798029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26848425" y3="1.86760678" z3="7.285434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.08178217" y3="1.17265968" z3="9.16742878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76489357" y3="0.42200021" z3="8.7307552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.66667102" y3="2.08883226" z3="9.35845199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73867093" y3="0.78272334" z3="10.14272858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84677693" y3="-2.72000892" z3="5.7191935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.05862269" y3="-2.61528862" z3="6.81083168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23517252" y3="-0.49722519" z3="5.98805466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.34583864" y3="0.52045835" z3="5.59360533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28265027" y3="1.64473198" z3="10.43692755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28693729" y3="1.60835764" z3="10.9134217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03968263" y3="1.64793144" z3="11.23959203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36069692" y3="2.60490143" z3="9.89625734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.4844102" y3="0.46082987" z3="9.49567317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43032958" y3="-0.48673047" z3="10.05866164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.4974913" y3="0.50555123" z3="9.05431371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44006949" y3="0.41774176" z3="8.37171692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.43580995" y3="0.32215897" z3="8.81732821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.47509727" y3="1.35557967" z3="7.7900629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70416502" y3="-0.76790035" z3="7.46976976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45330385" y3="-1.93651639" z3="7.90190864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60001309" y3="-0.62852543" z3="6.82219102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1733,-3.3636,1.2046;-3.9145,-3.1656,.4088;-3.3735,-4.3811,1.6001;-2.1766,-3.3604,.7459;-3.2704,-2.3251,2.3207;-3.0467,-1.3242,1.9232;-2.5008,-2.538,3.0863;-4.6466,-2.2989,2.9883;-4.8632,-3.2882,3.4216;-5.4209,-2.1045,2.2246;-4.7782,-1.2418,4.0914;-5.8197,-1.2536,4.4727;-4.5849,-.2298,3.69;-3.874,-1.5059,5.2675;-1.9739,-.7831,6.7822;-1.3615,-1.5208,6.2316;-2.2266,-1.2795,7.7372;-1.1404,.4701,7.0478;-1.7768,1.2488,7.5087;-.7916,.8925,6.086;.0592,.2043,7.9544;.699,-.5751,7.4976;-.3001,-.2209,8.9115;.9004,1.4472,8.2406;.2547,2.2266,8.688;1.2685,1.8676,7.2854;2.0818,1.1727,9.1674;2.7649,.422,8.7308;2.6667,2.0888,9.3585;1.7387,.7827,10.1427;-3.8468,-2.72,5.7192;-4.0586,-2.6153,6.8108;-3.2352,-.4972,5.9881;-3.3458,.5205,5.5936;-5.2827,1.6447,10.4369;-4.2869,1.6084,10.9134;-6.0397,1.6479,11.2396;-5.3607,2.6049,9.8963;-5.4844,.4608,9.4957;-5.4303,-.4867,10.0587;-6.4975,.5056,9.0543;-4.4401,.4177,8.3717;-3.4358,.3222,8.8173;-4.4751,1.3556,7.7901;-4.7042,-.7679,7.4698;-4.4533,-1.9365,7.9019;-5.6,-.6285,6.8222;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264424651403</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">0.010514732604 0.001776467380 0.031652228204 0.008421242502</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121972349 -0.005933985 0.000094317 0.000248951 0.000347792 0.000534338 0.000928876 0.001174852 0.001304009 0.001652257 0.001753044 0.002198892 0.002880432 0.003872436 0.004844672 0.005077307 0.005651185 0.006599299 0.007392619 0.007890482 0.011500090 0.013533769 0.014067169 0.016971633 0.018816475 0.020593688 0.023361927 0.024543830 0.027091151 0.028351907 0.028989611 0.031460242 0.033424439 0.034214624 0.037882299 0.042109937 0.043078791 0.043271582 0.045317688 0.045800929 0.051416409 0.052065429 0.052222933 0.055324989 0.059495205 0.063019616 0.065278012 0.067381899 0.067800282 0.070024939 0.072217532 0.074723596 0.075533650 0.076608461 0.078318636 0.079391841 0.081231154 0.081400258 0.081912782 0.088114807 0.092752115 0.095755775 0.104570566 0.110118643 0.110499253 0.111975537 0.112183641 0.116963852 0.118540954 0.124351536 0.129544566 0.133007592 0.136816390 0.141182529 0.144144393 0.148726725 0.152921831 0.155487668 0.163963918 0.164704573 0.166654637 0.171741936 0.173821843 0.195824257 0.200963709 0.205868085 0.210000254 0.222053369 0.233775214 0.237825253 0.260596087 0.263803422 0.275955009 0.302609842 0.356737009 0.370519549 0.397341340 0.434599485 0.508035283 0.537643570 0.558044591 0.586023787 0.596504040 0.614860494 0.648138779 0.703921756 0.746912882 0.766708676 0.768079839 0.771669031 0.775597640 0.788959300 0.790010663 0.796339045 0.798708362 0.803604822 0.809262379 0.827844600 0.837868040 0.846160680 0.849039341 0.863875079 0.865588541 0.887868250 0.892187396 0.895506276 0.902387646 0.925127947 0.928931706 0.933288780 0.935874711 0.944293882 1.066234470 1.090241568 1.281205246</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19073338" y3="-3.39209986" z3="0.7418033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.27670291" y3="-2.33519315" z3="2.32139108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.6489176" y3="-2.2930176" z3="2.98906442">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.87450331" y3="-3.28077172" z3="3.43068748">
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                        <atom elementType="H" id="a10" x3="-5.42602501" y3="-2.09780787" z3="2.227479">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13779855" y3="0.47826218" z3="7.05482304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90628465" y3="1.45125896" z3="8.24899864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26162039" y3="2.22614849" z3="8.70553801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26931724" y3="1.8789641" z3="7.29536604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.09318257" y3="1.17039173" z3="9.16680249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.77447733" y3="0.4248922" z3="8.71867302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.67763729" y3="2.08586284" z3="9.36226391">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.75762127" y3="0.77092186" z3="10.14050931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83705885" y3="-2.71220099" z3="5.71326964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.05052735" y3="-2.61075288" z3="6.80435415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23025942" y3="-0.48932447" z3="5.98836481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.34189658" y3="0.52927436" z3="5.59670888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29803543" y3="1.63852157" z3="10.43572067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30331976" y3="1.60713672" z3="10.91465863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05707632" y3="1.63676227" z3="11.23655722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37999649" y3="2.59878549" z3="9.89576288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49112314" y3="0.45447146" z3="9.49276778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43405106" y3="-0.49339736" z3="10.05500454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.50319493" y3="0.49450222" z3="9.04859839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44354988" y3="0.41736076" z3="8.37155114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.44011691" y3="0.32388703" z3="8.81950373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.48006173" y3="1.35622637" z3="7.79168033">
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                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70207831" y3="-0.76705137" z3="7.46672526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44888684" y3="-1.93572628" z3="7.89679859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59646646" y3="-0.62882653" z3="6.81681779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1934,-3.3784,1.2113;-3.932,-3.1747,.4156;-3.3874,-4.3891,1.5974;-2.1907,-3.3921,.7418;-3.2767,-2.3352,2.3214;-3.0327,-1.3323,1.906;-2.5031,-2.5512,3.0826;-4.6489,-2.293,2.9891;-4.8745,-3.2808,3.4307;-5.426,-2.0978,2.2275;-4.7697,-1.2327,4.087;-5.8062,-1.2422,4.4666;-4.5769,-.2261,3.6843;-3.8663,-1.497,5.2643;-1.9702,-.7752,6.7847;-1.3554,-1.5114,6.2339;-2.2245,-1.2741,7.7386;-1.1378,.4783,7.0548;-1.7737,1.2529,7.523;-.7933,.9069,6.0942;.0653,.2083,7.9558;.7054,-.5665,7.4905;-.2912,-.2252,8.9111;.9063,1.4513,8.249;.2616,2.2261,8.7055;1.2693,1.879,7.2954;2.0932,1.1704,9.1668;2.7745,.4249,8.7187;2.6776,2.0859,9.3623;1.7576,.7709,10.1405;-3.8371,-2.7122,5.7133;-4.0505,-2.6108,6.8044;-3.2303,-.4893,5.9884;-3.3419,.5293,5.5967;-5.298,1.6385,10.4357;-4.3033,1.6071,10.9147;-6.0571,1.6368,11.2366;-5.38,2.5988,9.8958;-5.4911,.4545,9.4928;-5.4341,-.4934,10.055;-6.5032,.4945,9.0486;-4.4435,.4174,8.3716;-3.4401,.3239,8.8195;-4.4801,1.3562,7.7917;-4.7021,-.7671,7.4667;-4.4489,-1.9357,7.8968;-5.5965,-.6288,6.8168;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264421886477</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">0.007640709043 0.001535601090 0.032743093671 0.008421454364</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121971914 -0.004919007 0.000086243 0.000256296 0.000361781 0.000548180 0.000946807 0.001178551 0.001355548 0.001658784 0.001761888 0.002243508 0.002880549 0.003872170 0.004852334 0.005083122 0.005681975 0.006621083 0.007392213 0.007910627 0.011507357 0.013539016 0.014069172 0.016996249 0.018853283 0.020601428 0.023493437 0.024615883 0.027093702 0.028356366 0.029005331 0.031491498 0.033462580 0.034212547 0.037901811 0.042113450 0.043079829 0.043337749 0.045737102 0.045957137 0.051469639 0.052066025 0.052350158 0.055431363 0.059555419 0.063051803 0.065278676 0.067419412 0.067972506 0.070215022 0.072226903 0.074890995 0.075747954 0.076876302 0.078318066 0.079394021 0.081230468 0.081396932 0.082041364 0.088269907 0.092834456 0.095755074 0.104589557 0.110166222 0.110513032 0.111975539 0.112214860 0.117066715 0.118573950 0.124538667 0.129550498 0.133338828 0.137005514 0.141205068 0.144149784 0.148729472 0.152926912 0.155640911 0.163965615 0.164714407 0.166676888 0.171762789 0.173837270 0.197166581 0.203859377 0.206914257 0.210043712 0.224415984 0.233798412 0.238163123 0.260593790 0.263821245 0.275955360 0.302606053 0.358014888 0.370715344 0.397403723 0.434899567 0.508176529 0.537644029 0.558044145 0.586074715 0.596504676 0.614862335 0.648241754 0.704692925 0.746914022 0.766725960 0.768079925 0.771671050 0.775811077 0.789831077 0.791362898 0.796346951 0.798746667 0.803605204 0.811320658 0.827854291 0.837878510 0.846264338 0.853714304 0.864425176 0.865631106 0.887931047 0.892251737 0.895675798 0.904469690 0.925428132 0.929008336 0.935274940 0.938289574 0.944397858 1.066319589 1.090241616 1.281205265</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">55</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.19872379" y3="-3.39309894" z3="1.20976019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.94040893" y3="-3.18881718" z3="0.41668665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.4131042" y3="-4.40540917" z3="1.61382589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.19996071" y3="-3.41533514" z3="0.74284263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.27316892" y3="-2.34143079" z3="2.31537221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.03468771" y3="-1.34673866" z3="1.9016842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50431031" y3="-2.55527744" z3="3.07850739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64700344" y3="-2.28838776" z3="2.98939948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.87996304" y3="-3.27222895" z3="3.4345312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.42322934" y3="-2.08909735" z3="2.22845885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75866965" y3="-1.22264553" z3="4.08227638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80402624" y3="-1.20946926" z3="4.46929028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55324889" y3="-0.21674735" z3="3.67562479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85803388" y3="-1.48994352" z3="5.26139107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96801288" y3="-0.76856388" z3="6.78843295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3517051" y3="-1.50256556" z3="6.23610528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.2233837" y3="-1.2706308" z3="7.74057988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13710304" y3="0.48508849" z3="7.06302138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77277033" y3="1.25628498" z3="7.53702895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79654189" y3="0.91900438" z3="6.10345033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07017291" y3="0.21181831" z3="7.957576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70826692" y3="-0.55946904" z3="7.48480241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.27941975" y3="-0.22662306" z3="8.911685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9108807" y3="1.4531762" z3="8.25305125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.26894308" y3="2.22386677" z3="8.72017349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26535878" y3="1.88830757" z3="7.30019011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.10504933" y3="1.16787225" z3="9.16003964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78309197" y3="0.42493025" z3="8.70424998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.69045849" y3="2.08173081" z3="9.35585993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77732965" y3="0.76374831" z3="10.13376693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82871231" y3="-2.7061014" z3="5.70743969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.04489492" y3="-2.60781879" z3="6.79838367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2269178" y3="-0.4824716" z3="5.9904221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33974163" y3="0.53671768" z3="5.60076977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.31321289" y3="1.63134029" z3="10.4356615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.3194503" y3="1.60389398" z3="10.91673615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07391664" y3="1.62527985" z3="11.23482066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.3983986" y3="2.59179161" z3="9.89656901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.49901799" y3="0.44758927" z3="9.49101811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.43951047" y3="-0.50065557" z3="10.05234004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51009892" y3="0.48404984" z3="9.0443534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.44871429" y3="0.41579761" z3="8.3722851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.44594156" y3="0.32413678" z3="8.82200263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.48657435" y3="1.35574367" z3="7.79423689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70202441" y3="-0.76726755" z3="7.46417336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44727005" y3="-1.93655395" z3="7.89198328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59516298" y3="-0.6294834" z3="6.81249175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1987,-3.3931,1.2098;-3.9404,-3.1888,.4167;-3.4131,-4.4054,1.6138;-2.2,-3.4153,.7428;-3.2732,-2.3414,2.3154;-3.0347,-1.3467,1.9017;-2.5043,-2.5553,3.0785;-4.647,-2.2884,2.9894;-4.88,-3.2722,3.4345;-5.4232,-2.0891,2.2285;-4.7587,-1.2226,4.0823;-5.804,-1.2095,4.4693;-4.5532,-.2167,3.6756;-3.858,-1.4899,5.2614;-1.968,-.7686,6.7884;-1.3517,-1.5026,6.2361;-2.2234,-1.2706,7.7406;-1.1371,.4851,7.063;-1.7728,1.2563,7.537;-.7965,.919,6.1035;.0702,.2118,7.9576;.7083,-.5595,7.4848;-.2794,-.2266,8.9117;.9109,1.4532,8.2531;.2689,2.2239,8.7202;1.2654,1.8883,7.3002;2.105,1.1679,9.16;2.7831,.4249,8.7042;2.6905,2.0817,9.3559;1.7773,.7637,10.1338;-3.8287,-2.7061,5.7074;-4.0449,-2.6078,6.7984;-3.2269,-.4825,5.9904;-3.3397,.5367,5.6008;-5.3132,1.6313,10.4357;-4.3195,1.6039,10.9167;-6.0739,1.6253,11.2348;-5.3984,2.5918,9.8966;-5.499,.4476,9.491;-5.4395,-.5007,10.0523;-6.5101,.484,9.0444;-4.4487,.4158,8.3723;-3.4459,.3241,8.822;-4.4866,1.3557,7.7942;-4.702,-.7673,7.4642;-4.4473,-1.9366,7.892;-5.5952,-.6295,6.8125;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264401786618</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">0.007225854359 0.001469143086 0.022358461662 0.008420985562</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121971021 -0.004810590 0.000090624 0.000247776 0.000366890 0.000544772 0.000954110 0.001175326 0.001347619 0.001659737 0.001765818 0.002260382 0.002881977 0.003906586 0.004978448 0.005104701 0.005763357 0.006664429 0.007395426 0.007906916 0.011509014 0.013582493 0.014076602 0.017004118 0.018860413 0.020597125 0.023473937 0.024660776 0.027105217 0.028380342 0.029001898 0.031496052 0.033458697 0.034219529 0.037899147 0.042114449 0.043080170 0.043352272 0.045779588 0.046221839 0.051503283 0.052074002 0.052426186 0.055452449 0.059622326 0.063110189 0.065291541 0.067467327 0.067971802 0.070803011 0.072816533 0.074923628 0.075820596 0.076991109 0.078317877 0.079414413 0.081234235 0.081398512 0.082403757 0.088576646 0.092887568 0.095757384 0.104740929 0.110227692 0.110519929 0.111975692 0.112241540 0.117353396 0.119055431 0.124526870 0.129550187 0.133809879 0.137494092 0.141241087 0.144149235 0.148731107 0.152969277 0.155638547 0.163976543 0.164713473 0.166676057 0.171760823 0.173830266 0.197307501 0.204585395 0.207975827 0.210152818 0.228409522 0.233955485 0.238931948 0.260588934 0.263991513 0.275973110 0.302603103 0.359266738 0.370733939 0.397454747 0.435024587 0.508220070 0.537659265 0.558159737 0.586466991 0.596593542 0.614868012 0.648280957 0.705990443 0.746916236 0.766732606 0.768082251 0.771679674 0.775824265 0.789871304 0.794291092 0.796387545 0.798836681 0.803614358 0.814725288 0.827862004 0.837941901 0.846267037 0.854957555 0.864545947 0.865642196 0.887995165 0.892263500 0.895863995 0.907730004 0.925558492 0.929079833 0.935338442 0.939307303 0.944431688 1.066520356 1.090241885 1.281205099</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">56</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.2138703" y3="-3.40780307" z3="1.21807586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95456808" y3="-3.20826755" z3="0.42386033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.41465292" y3="-4.41060483" z3="1.61912874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.21817259" y3="-3.43365489" z3="0.74441327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.27941168" y3="-2.34995195" z3="2.31690593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02902831" y3="-1.35693175" z3="1.89242809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50528119" y3="-2.56672571" z3="3.07789805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64874635" y3="-2.28292266" z3="2.99016725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.88157167" y3="-3.26210723" z3="3.43469108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.42359748" y3="-2.08057391" z3="2.22895216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75052487" y3="-1.20978649" z3="4.0806089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7853749" y3="-1.19950373" z3="4.45724074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.53617021" y3="-0.20815697" z3="3.66666479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85168824" y3="-1.47999791" z3="5.26000652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96616114" y3="-0.76171533" z3="6.79414164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.34969692" y3="-1.49563776" z3="6.24316452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22247222" y3="-1.26318571" z3="7.74547489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13546217" y3="0.49087595" z3="7.07069868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76996225" y3="1.2587438" z3="7.55197154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.79966802" y3="0.93051555" z3="6.11194086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07642788" y3="0.21424811" z3="7.95768208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71336779" y3="-0.55366884" z3="7.47777221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.26857771" y3="-0.23069478" z3="8.91126164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91713261" y3="1.45495694" z3="8.25623449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.27699203" y3="2.22044659" z3="8.73474763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26408945" y3="1.89924921" z3="7.30395894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.11848686" y3="1.16452913" z3="9.15231651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.79760674" y3="0.42951695" z3="8.68189152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.701937" y3="2.08033233" z3="9.35637203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79657642" y3="0.7462707" z3="10.12441164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82071016" y3="-2.69805065" z3="5.70187408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.04005381" y3="-2.60417895" z3="6.79219407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22350001" y3="-0.47451168" z3="5.99392721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33644683" y3="0.54615111" z3="5.60755528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32961521" y3="1.6248853" z3="10.43573215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.33707424" y3="1.6004119" z3="10.9195191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09254454" y3="1.61496915" z3="11.2327659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.41673355" y3="2.58571711" z3="9.89765425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.50855929" y3="0.44180419" z3="9.488872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.44775987" y3="-0.50707235" z3="10.04898186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.51838233" y3="0.47552732" z3="9.03907196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.45464953" y3="0.41521092" z3="8.37329148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.4528992" y3="0.32502554" z3="8.82573319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.49307993" y3="1.3564171" z3="7.79729147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70247659" y3="-0.76628682" z3="7.46154194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.44731207" y3="-1.93597236" z3="7.88735842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59364441" y3="-0.62850373" z3="6.80690497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.2139,-3.4078,1.2181;-3.9546,-3.2083,.4239;-3.4147,-4.4106,1.6191;-2.2182,-3.4337,.7444;-3.2794,-2.35,2.3169;-3.029,-1.3569,1.8924;-2.5053,-2.5667,3.0779;-4.6487,-2.2829,2.9902;-4.8816,-3.2621,3.4347;-5.4236,-2.0806,2.229;-4.7505,-1.2098,4.0806;-5.7854,-1.1995,4.4572;-4.5362,-.2082,3.6667;-3.8517,-1.48,5.26;-1.9662,-.7617,6.7941;-1.3497,-1.4956,6.2432;-2.2225,-1.2632,7.7455;-1.1355,.4909,7.0707;-1.77,1.2587,7.552;-.7997,.9305,6.1119;.0764,.2142,7.9577;.7134,-.5537,7.4778;-.2686,-.2307,8.9113;.9171,1.455,8.2562;.277,2.2204,8.7347;1.2641,1.8992,7.304;2.1185,1.1645,9.1523;2.7976,.4295,8.6819;2.7019,2.0803,9.3564;1.7966,.7463,10.1244;-3.8207,-2.6981,5.7019;-4.0401,-2.6042,6.7922;-3.2235,-.4745,5.9939;-3.3364,.5462,5.6076;-5.3296,1.6249,10.4357;-4.3371,1.6004,10.9195;-6.0925,1.615,11.2328;-5.4167,2.5857,9.8977;-5.5086,.4418,9.4889;-5.4478,-.5071,10.049;-6.5184,.4755,9.0391;-4.4546,.4152,8.3733;-3.4529,.325,8.8257;-4.4931,1.3564,7.7973;-4.7025,-.7663,7.4615;-4.4473,-1.936,7.8874;-5.5936,-.6285,6.8069;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264370202910</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">0.008959008656 0.001579289419 0.027762535041 0.008420591930</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121970005 -0.005776314 0.000073678 0.000258543 0.000371297 0.000547864 0.000970420 0.001175830 0.001344455 0.001659599 0.001766527 0.002266279 0.002883265 0.003929077 0.005034451 0.005131132 0.005798720 0.006733742 0.007394484 0.007937743 0.011508258 0.013600749 0.014084800 0.017005705 0.018858751 0.020597242 0.023510737 0.024666533 0.027156611 0.028404385 0.029027374 0.031499117 0.033467145 0.034233877 0.037924625 0.042114310 0.043081861 0.043351628 0.045800186 0.046298142 0.051537589 0.052078856 0.052560911 0.055481593 0.059680586 0.063202959 0.065360936 0.067511863 0.068067973 0.071000726 0.073674988 0.074929779 0.075813924 0.076992426 0.078324663 0.079428811 0.081246308 0.081415116 0.082859194 0.088885969 0.092889180 0.095761621 0.104857221 0.110329018 0.110521638 0.111976475 0.112285862 0.117589782 0.120119139 0.124761102 0.129554140 0.134550176 0.139076572 0.141380438 0.144150458 0.148742766 0.153042206 0.155992015 0.163988334 0.164780995 0.166779019 0.171845480 0.174033132 0.197316225 0.204950722 0.208346249 0.210201359 0.231067749 0.234389872 0.240452669 0.260599989 0.264382422 0.275988319 0.302817861 0.360242136 0.370732396 0.397491504 0.435077066 0.508933388 0.537748835 0.558402770 0.587338254 0.596973274 0.614875701 0.648343081 0.707494985 0.746918113 0.766740950 0.768084047 0.771727519 0.776364067 0.789881140 0.795438260 0.796393269 0.798837138 0.803698557 0.820158680 0.827868835 0.838134450 0.846380326 0.854956960 0.864592230 0.865658165 0.888068644 0.892279033 0.895962166 0.911423476 0.925704907 0.929127518 0.935343245 0.939985073 0.944735525 1.066610222 1.090256796 1.281207506</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">57</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.21494291" y3="-3.41863461" z3="1.2207946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96322373" y3="-3.22210345" z3="0.43035283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.43095395" y3="-4.42313186" z3="1.63949208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.22051162" y3="-3.45325191" z3="0.74451646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.27458705" y3="-2.35461233" z3="2.31295285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0210491" y3="-1.36649143" z3="1.88459328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50578997" y3="-2.57192501" z3="3.07643883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64416492" y3="-2.27612659" z3="2.98650615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.89534599" y3="-3.25481948" z3="3.44656859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.41995181" y3="-2.07429518" z3="2.22576213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73819763" y3="-1.20241713" z3="4.07152889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78314908" y3="-1.1717412" z3="4.45938797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52542897" y3="-0.20485885" z3="3.66305501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8444539" y3="-1.47242331" z3="5.25585342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96581277" y3="-0.75576438" z3="6.79890617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.34755348" y3="-1.48903696" z3="6.24795162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22510168" y3="-1.25929009" z3="7.7492846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13487247" y3="0.49645931" z3="7.07866665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7674142" y3="1.26088598" z3="7.56786338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.80470553" y3="0.94182675" z3="6.12057289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08221528" y3="0.21567681" z3="7.9573971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71874055" y3="-0.54705724" z3="7.46734363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25729359" y3="-0.23773511" z3="8.90959015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92248288" y3="1.45664496" z3="8.26050341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.28454026" y3="2.21697082" z3="8.74977628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.26081222" y3="1.90854471" z3="7.30894534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13260754" y3="1.16164084" z3="9.14307233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.80689905" y3="0.43113121" z3="8.66201978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.71610451" y3="2.07492648" z3="9.34455276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82393931" y3="0.7385492" z3="10.11457313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8150171" y3="-2.69050718" z3="5.69624173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.03622544" y3="-2.5997344" z3="6.785383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22124768" y3="-0.46764589" z3="5.99546608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33391979" y3="0.55380923" z3="5.61170424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34579415" y3="1.61767729" z3="10.43698923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35474192" y3="1.59493274" z3="10.92389265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.11122975" y3="1.60388894" z3="11.23166503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.43386791" y3="2.5795077" z3="9.9007469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5185254" y3="0.43615441" z3="9.48689376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.45714969" y3="-0.51380732" z3="10.04519115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.52702649" y3="0.46821905" z3="9.03404682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.46108922" y3="0.41456387" z3="8.37441111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.46054267" y3="0.32511759" z3="8.82969928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.49959458" y3="1.35718176" z3="7.80073662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70412421" y3="-0.76501248" z3="7.45900706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.4476778" y3="-1.93537996" z3="7.88223352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59354749" y3="-0.62716901" z3="6.80222136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.2149,-3.4186,1.2208;-3.9632,-3.2221,.4304;-3.431,-4.4231,1.6395;-2.2205,-3.4533,.7445;-3.2746,-2.3546,2.313;-3.021,-1.3665,1.8846;-2.5058,-2.5719,3.0764;-4.6442,-2.2761,2.9865;-4.8953,-3.2548,3.4466;-5.42,-2.0743,2.2258;-4.7382,-1.2024,4.0715;-5.7831,-1.1717,4.4594;-4.5254,-.2049,3.6631;-3.8445,-1.4724,5.2559;-1.9658,-.7558,6.7989;-1.3476,-1.489,6.248;-2.2251,-1.2593,7.7493;-1.1349,.4965,7.0787;-1.7674,1.2609,7.5679;-.8047,.9418,6.1206;.0822,.2157,7.9574;.7187,-.5471,7.4673;-.2573,-.2377,8.9096;.9225,1.4566,8.2605;.2845,2.217,8.7498;1.2608,1.9085,7.3089;2.1326,1.1616,9.1431;2.8069,.4311,8.662;2.7161,2.0749,9.3446;1.8239,.7385,10.1146;-3.815,-2.6905,5.6962;-4.0362,-2.5997,6.7854;-3.2212,-.4676,5.9955;-3.3339,.5538,5.6117;-5.3458,1.6177,10.437;-4.3547,1.5949,10.9239;-6.1112,1.6039,11.2317;-5.4339,2.5795,9.9007;-5.5185,.4362,9.4869;-5.4571,-.5138,10.0452;-6.527,.4682,9.034;-4.4611,.4146,8.3744;-3.4605,.3251,8.8297;-4.4996,1.3572,7.8007;-4.7041,-.765,7.459;-4.4477,-1.9354,7.8822;-5.5935,-.6272,6.8022;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264327713864</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">0.008922581482 0.001814382023 0.028371092296 0.008420821496</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121971607 -0.007138201 0.000067037 0.000255330 0.000374642 0.000555563 0.000971185 0.001205944 0.001343577 0.001660427 0.001770381 0.002274256 0.002884768 0.003930865 0.005032738 0.005140498 0.005834761 0.006748579 0.007406860 0.008020808 0.011517221 0.013637562 0.014085277 0.017008316 0.018859472 0.020592183 0.023675565 0.024702667 0.027193493 0.028409887 0.029088209 0.031522213 0.033505602 0.034253987 0.037961427 0.042122225 0.043082395 0.043390616 0.045825936 0.046311033 0.051592282 0.052084593 0.052851653 0.055674462 0.059692521 0.063270904 0.065435186 0.067521407 0.068315923 0.071009630 0.073957283 0.074928700 0.075979165 0.077286869 0.078358494 0.079443872 0.081252014 0.081434101 0.083013491 0.089066586 0.092888708 0.095773861 0.104843380 0.110463733 0.110524311 0.111978929 0.112358769 0.117736527 0.120680951 0.125262734 0.129573052 0.135039990 0.140866145 0.142928958 0.144152029 0.148768302 0.153112782 0.157089075 0.163996897 0.164970104 0.167284194 0.172107088 0.175128523 0.197343503 0.204980338 0.208325922 0.210195537 0.232091202 0.235613020 0.242598606 0.260677167 0.264731340 0.276153671 0.303230034 0.360934570 0.370736904 0.397533184 0.435103806 0.509995113 0.537859285 0.558760084 0.588034697 0.597583463 0.614884570 0.648436274 0.708413587 0.746918698 0.766742704 0.768089372 0.771785103 0.778405320 0.789882508 0.795486876 0.796393275 0.798848150 0.803770698 0.824750564 0.827868879 0.838253457 0.846634817 0.857048251 0.864989646 0.866111935 0.888091592 0.892288662 0.896002370 0.916306545 0.926214890 0.929234031 0.935340586 0.940220709 0.946082755 1.066694643 1.090312182 1.281226964</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">58</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.22257967" y3="-3.43338414" z3="1.23091596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96304509" y3="-3.23279085" z3="0.43751217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.43889692" y3="-4.43160689" z3="1.64789938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.22465526" y3="-3.48109103" z3="0.75465943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.2747395" y3="-2.35840606" z3="2.31572286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01473435" y3="-1.37457314" z3="1.87909655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50498328" y3="-2.57197549" z3="3.07950996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.64529687" y3="-2.26943675" z3="2.9919265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.88763857" y3="-3.24121207" z3="3.43755831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.41731056" y3="-2.06055366" z3="2.22877896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73537514" y3="-1.18906289" z3="4.0743659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77281629" y3="-1.157205" z3="4.44762903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49705788" y3="-0.18988279" z3="3.64942345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84270813" y3="-1.46469377" z3="5.25728286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.96669526" y3="-0.75144355" z3="6.80425141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.34829348" y3="-1.48434205" z3="6.25316448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.22712669" y3="-1.25570083" z3="7.75362847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13561546" y3="0.50012543" z3="7.08603964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76637951" y3="1.26183783" z3="7.58165074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.81096679" y3="0.9497169" z3="6.12828876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08715432" y3="0.21655875" z3="7.95619154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72075064" y3="-0.54267544" z3="7.45875356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24403639" y3="-0.24079945" z3="8.90781479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92720709" y3="1.45646054" z3="8.25945291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.2921864" y3="2.2117725" z3="8.7603292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25489677" y3="1.9158222" z3="7.3081505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14632794" y3="1.15902533" z3="9.12885658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.81794575" y3="0.432462" z3="8.63799656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.73039455" y3="2.07305487" z3="9.33224358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84638958" y3="0.72886031" z3="10.10120337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81167851" y3="-2.68503322" z3="5.6932876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.035309" y3="-2.5967469" z3="6.7823174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22064357" y3="-0.46184971" z3="5.99957477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33363505" y3="0.5602295" z3="5.61750578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.36110402" y3="1.61030128" z3="10.43914963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37158301" y3="1.58800253" z3="10.92910963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.12898037" y3="1.59320051" z3="11.23136459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.44922734" y3="2.57330547" z3="9.90505623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52882914" y3="0.43088948" z3="9.48569168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4674192" y3="-0.52034972" z3="10.04179384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.53601497" y3="0.46230747" z3="9.02990189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.46820336" y3="0.41364983" z3="8.37624743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.46866926" y3="0.32491633" z3="8.8337624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.50684534" y3="1.35735256" z3="7.80444021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70684904" y3="-0.76437336" z3="7.45780648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45017876" y3="-1.93517439" z3="7.87936535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59461606" y3="-0.62615118" z3="6.79867953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.2226,-3.4334,1.2309;-3.963,-3.2328,.4375;-3.4389,-4.4316,1.6479;-2.2247,-3.4811,.7547;-3.2747,-2.3584,2.3157;-3.0147,-1.3746,1.8791;-2.505,-2.572,3.0795;-4.6453,-2.2694,2.9919;-4.8876,-3.2412,3.4376;-5.4173,-2.0606,2.2288;-4.7354,-1.1891,4.0744;-5.7728,-1.1572,4.4476;-4.4971,-.1899,3.6494;-3.8427,-1.4647,5.2573;-1.9667,-.7514,6.8043;-1.3483,-1.4843,6.2532;-2.2271,-1.2557,7.7536;-1.1356,.5001,7.086;-1.7664,1.2618,7.5817;-.811,.9497,6.1283;.0872,.2166,7.9562;.7208,-.5427,7.4588;-.244,-.2408,8.9078;.9272,1.4565,8.2595;.2922,2.2118,8.7603;1.2549,1.9158,7.3082;2.1463,1.159,9.1289;2.8179,.4325,8.638;2.7304,2.0731,9.3322;1.8464,.7289,10.1012;-3.8117,-2.685,5.6933;-4.0353,-2.5967,6.7823;-3.2206,-.4618,5.9996;-3.3336,.5602,5.6175;-5.3611,1.6103,10.4391;-4.3716,1.588,10.9291;-6.129,1.5932,11.2314;-5.4492,2.5733,9.9051;-5.5288,.4309,9.4857;-5.4674,-.5203,10.0418;-6.536,.4623,9.0299;-4.4682,.4136,8.3762;-3.4687,.3249,8.8338;-4.5068,1.3574,7.8044;-4.7068,-.7644,7.4578;-4.4502,-1.9352,7.8794;-5.5946,-.6262,6.7987;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264282034372</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">0.011368608310 0.002082385828 0.028557136629 0.008421228588</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121977265 -0.008333919 0.000074311 0.000250614 0.000376943 0.000550025 0.000972555 0.001197060 0.001346683 0.001660605 0.001776443 0.002275807 0.002885647 0.003930748 0.005051300 0.005189302 0.005992248 0.006755105 0.007421280 0.008024272 0.011517275 0.013791828 0.014152350 0.017009422 0.018926312 0.020604231 0.023818784 0.024813420 0.027191199 0.028409711 0.029098868 0.031532179 0.033651295 0.034352983 0.037961009 0.042146629 0.043084411 0.043495425 0.045846243 0.046310071 0.051631624 0.052085093 0.053269427 0.056495850 0.059711813 0.063303848 0.065487350 0.067520176 0.068632473 0.071031161 0.073930032 0.074928233 0.076057778 0.077493900 0.078373551 0.079440054 0.081251995 0.081464037 0.083011995 0.089048635 0.092923978 0.095866120 0.105102306 0.110520247 0.110661961 0.111978743 0.112535761 0.117817078 0.120626435 0.125531426 0.129624547 0.135310117 0.141066317 0.144150849 0.146001220 0.148843356 0.153106120 0.157949809 0.163998728 0.165126268 0.168270107 0.172298759 0.179788093 0.197780728 0.205014613 0.208336903 0.210266093 0.232207235 0.236361886 0.244024973 0.260890371 0.265097475 0.277091705 0.304348217 0.361695629 0.371198972 0.397622208 0.435170706 0.510402888 0.537920744 0.559066468 0.588152234 0.597840759 0.614885423 0.648583709 0.709005589 0.746918697 0.766742978 0.768098993 0.771789305 0.781881195 0.789884248 0.795935120 0.796546159 0.798994651 0.803794451 0.826373895 0.827879275 0.838258026 0.846672121 0.859792096 0.865340435 0.872103205 0.888134963 0.892289049 0.896013592 0.921355548 0.927882026 0.929668423 0.935343842 0.940799056 0.947176713 1.066710585 1.090431551 1.281318583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">59</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.22237343" y3="-3.44421366" z3="1.23716959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.96516164" y3="-3.24775016" z3="0.44306428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.44075009" y3="-4.43900647" z3="1.6600753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.23102362" y3="-3.49007288" z3="0.76767224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.27120078" y3="-2.36537321" z3="2.31555695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00816007" y3="-1.38586816" z3="1.87463413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50325929" y3="-2.57987781" z3="3.08226218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63951751" y3="-2.26209547" z3="2.98414696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.90360797" y3="-3.23562134" z3="3.44801817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.4102357" y3="-2.05258077" z3="2.22124101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71921962" y3="-1.17851209" z3="4.06339292">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.49489869" y3="-0.18844098" z3="3.65468107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8357144" y3="-1.45616552" z3="5.2537004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13553094" y3="0.50371337" z3="7.09387507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09275411" y3="0.21742771" z3="7.95513644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72429285" y3="-0.53859799" z3="7.44999665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.93322343" y3="1.45683426" z3="8.25882253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30143189" y3="2.20703737" z3="8.7709715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.25078134" y3="1.92402106" z3="7.3073738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16106075" y3="1.15564061" z3="9.11475155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.8317843" y3="0.4363167" z3="8.60943942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74352131" y3="2.0707007" z3="9.32165512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87028085" y3="0.71415277" z3="10.08599912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80855671" y3="-2.6769678" z3="5.68733997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.03475842" y3="-2.59367135" z3="6.77529201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2193897" y3="-0.45499749" z3="6.00390293">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33104962" y3="0.5684356" z3="5.62468874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.14788586" y3="1.58338511" z3="11.23061574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.46409994" y3="2.56782599" z3="9.90963981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54006021" y3="0.42656994" z3="9.48408717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.47954327" y3="-0.52608551" z3="10.03777909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.54570421" y3="0.45810128" z3="9.02482663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.47570875" y3="0.41344922" z3="8.37815672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.47741457" y3="0.32515495" z3="8.83862852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71000931" y3="-0.76294473" z3="7.45631832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45400456" y3="-1.93436783" z3="7.87584142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59571481" y3="-0.62401515" z3="6.7943976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.2224,-3.4442,1.2372;-3.9652,-3.2478,.4431;-3.4408,-4.439,1.6601;-2.231,-3.4901,.7677;-3.2712,-2.3654,2.3156;-3.0082,-1.3859,1.8746;-2.5033,-2.5799,3.0823;-4.6395,-2.2621,2.9841;-4.9036,-3.2356,3.448;-5.4102,-2.0526,2.2212;-4.7192,-1.1785,4.0634;-5.7634,-1.1322,4.4443;-4.4949,-.1884,3.6547;-3.8357,-1.4562,5.2537;-1.9672,-.7468,6.8109;-1.3493,-1.4801,6.2603;-2.2288,-1.2509,7.7597;-1.1355,.5037,7.0939;-1.7647,1.2622,7.597;-.8162,.9588,6.1364;.0928,.2174,7.9551;.7243,-.5386,7.45;-.2323,-.2459,8.9069;.9332,1.4568,8.2588;.3014,2.207,8.771;1.2508,1.924,7.3074;2.1611,1.1556,9.1148;2.8318,.4363,8.6094;2.7435,2.0707,9.3217;1.8703,.7142,10.086;-3.8086,-2.677,5.6873;-4.0348,-2.5937,6.7753;-3.2194,-.455,6.0039;-3.331,.5684,5.6247;-5.377,1.6035,10.4414;-4.3893,1.5808,10.935;-6.1479,1.5834,11.2306;-5.4641,2.5678,9.9096;-5.5401,.4266,9.4841;-5.4795,-.5261,10.0378;-6.5457,.4581,9.0248;-4.4757,.4134,8.3782;-3.4774,.3252,8.8386;-4.5139,1.3583,7.8083;-4.71,-.7629,7.4563;-4.454,-1.9344,7.8758;-5.5957,-.624,6.7944;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264267216875</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">0.010470539108 0.002072959026 0.026752510116 0.008422065329</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121983133 -0.007796368 0.000072287 0.000266593 0.000384593 0.000549458 0.000995087 0.001194985 0.001372978 0.001661584 0.001776067 0.002279684 0.002888105 0.003933930 0.005055524 0.005197656 0.006067338 0.006796315 0.007424214 0.008024502 0.011517273 0.013851007 0.014249678 0.017008000 0.019034808 0.020656349 0.023889464 0.024878331 0.027198406 0.028411906 0.029099441 0.031531442 0.033864043 0.034820881 0.037964252 0.042169292 0.043102589 0.043645407 0.045859133 0.046340643 0.051649183 0.052096438 0.053424302 0.057407050 0.059735184 0.063298495 0.065482223 0.067528585 0.068745157 0.071086672 0.074110174 0.074927987 0.076052493 0.077480865 0.078373741 0.079450481 0.081270694 0.081457696 0.083497775 0.089249967 0.093105332 0.095927230 0.105566404 0.110521011 0.110840850 0.111979167 0.112752249 0.117812453 0.121416591 0.125566761 0.129689020 0.135484915 0.141106271 0.144151565 0.147056944 0.148917353 0.153127764 0.158518230 0.163999083 0.165180329 0.168723999 0.172357919 0.184852331 0.199442909 0.205010745 0.208454845 0.210489042 0.232219798 0.236888022 0.244670656 0.261141610 0.265325339 0.278304515 0.305475536 0.362388248 0.372781664 0.397831887 0.435339102 0.510398722 0.537921163 0.559157655 0.588179680 0.597841730 0.614887207 0.648673276 0.709327618 0.746918804 0.766742970 0.768101922 0.771802828 0.784776188 0.789885183 0.796273011 0.797550632 0.799437760 0.803793955 0.826471819 0.827892619 0.838269141 0.846686457 0.860055255 0.865376054 0.880774185 0.888173674 0.892292807 0.896022837 0.924032691 0.928940161 0.935126949 0.936682569 0.942966283 0.948065686 1.066757137 1.090633784 1.281549000</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
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                        </atom>
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                        </atom>
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                        <atom elementType="H" id="a4" x3="-2.2220883" y3="-3.51181305" z3="0.76891109">
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                        </atom>
                        <atom elementType="C" id="a5" x3="-3.26766952" y3="-2.36514341" z3="2.31924274">
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                        <atom elementType="H" id="a10" x3="-5.40555406" y3="-2.04250804" z3="2.22033725">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a25" x3="0.30906677" y3="2.20225376" z3="8.7800788">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55120746" y3="0.42251705" z3="9.48333873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.492223" y3="-0.5317682" z3="10.03441829">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a42" x3="-4.4834957" y3="0.41283658" z3="8.38052801">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71422694" y3="-0.76173494" z3="7.45544708">
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                        </atom>
                        <atom elementType="O" id="a46" x3="-4.45793932" y3="-1.93408404" z3="7.87285408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59817096" y3="-0.62201716" z3="6.79147459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
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</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264290669824</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">0.013360770832 0.001712719214 0.030501853629 0.008422443216</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121986595 -0.005248579 0.000065898 0.000269117 0.000382526 0.000561870 0.000997273 0.001202881 0.001386337 0.001662054 0.001776053 0.002278901 0.002889775 0.003935867 0.005055580 0.005198145 0.006067181 0.006822511 0.007424825 0.008025069 0.011523829 0.013849884 0.014257661 0.017007173 0.019047976 0.020680763 0.023904177 0.024875639 0.027208667 0.028412464 0.029111792 0.031538106 0.033922854 0.035408720 0.037963620 0.042184706 0.043124034 0.043759334 0.045859541 0.046507361 0.051650015 0.052118839 0.053440401 0.057693725 0.059760559 0.063311452 0.065491941 0.067540018 0.068736160 0.071090641 0.074227279 0.074932576 0.076106027 0.077797034 0.078450801 0.079482142 0.081283940 0.081461869 0.084137990 0.089755526 0.093535616 0.095930829 0.105842845 0.110522154 0.110935526 0.111985277 0.112881122 0.117846392 0.123398231 0.125618805 0.129777933 0.135663019 0.141130488 0.144152012 0.147244081 0.148934483 0.153191768 0.158590930 0.164002259 0.165206236 0.168935389 0.172369574 0.187603356 0.201289372 0.205057729 0.208461351 0.210672835 0.232219926 0.236917528 0.244728937 0.261272393 0.265499260 0.279171863 0.306733996 0.362712722 0.374427558 0.398066696 0.435670866 0.510806412 0.537930134 0.559214931 0.588353196 0.598161792 0.614895823 0.648762393 0.709834681 0.746918913 0.766742997 0.768102178 0.771835243 0.785910796 0.789888224 0.796282100 0.797978494 0.799972663 0.803803469 0.826957925 0.827894969 0.838292105 0.846817169 0.860126101 0.865393601 0.885063211 0.888425753 0.892324852 0.896056058 0.924615494 0.928988286 0.935193486 0.938517976 0.947993295 0.953527732 1.066768021 1.090841117 1.281882206</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">61</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.21679868" y3="-3.46361329" z3="1.25634903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.95677229" y3="-3.26929288" z3="0.45821202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.441052" y3="-4.45016069" z3="1.68867031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.22321388" y3="-3.52230888" z3="0.78932475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.25999234" y3="-2.36846267" z3="2.32235804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98689216" y3="-1.39691868" z3="1.87258677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.50041015" y3="-2.57922168" z3="3.09592305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63290187" y3="-2.24699917" z3="2.98552974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.90453887" y3="-3.21312859" z3="3.44378181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.39640928" y3="-2.03038292" z3="2.21618183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70812556" y3="-1.15892858" z3="4.05971058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75142309" y3="-1.10100528" z3="4.43153538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.46551034" y3="-0.17161087" z3="3.64379938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83315879" y3="-1.44272611" z3="5.25455749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97292526" y3="-0.74053943" z3="6.82376313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.35547607" y3="-1.47564702" z3="6.27471986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.23874765" y3="-1.24387639" z3="7.77209981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1382999" y3="0.50782823" z3="7.10703729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7611183" y3="1.26191542" z3="7.62394208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8321978" y3="0.97010895" z3="6.14923807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10206533" y3="0.21562278" z3="7.94881049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7276571" y3="-0.53384652" z3="7.42762651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20749424" y3="-0.25614586" z3="8.90033592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.94370731" y3="1.4545205" z3="8.25167884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31907975" y3="2.19575735" z3="8.785521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.24055834" y3="1.93422473" z3="7.30014146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18992103" y3="1.148419" z3="9.07871371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.85207738" y3="0.43818241" z3="8.55218506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77298465" y3="2.06279106" z3="9.2845946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92205127" y3="0.69481544" z3="10.05000905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.80773815" y3="-2.6659771" z3="5.68254605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.03817139" y3="-2.58732451" z3="6.76877545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22166874" y3="-0.44508633" z3="6.01258393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33134315" y3="0.57948616" z3="5.63688329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40714678" y3="1.59011678" z3="10.44848496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42337638" y3="1.56309415" z3="10.94973504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.18423502" y3="1.56551396" z3="11.23156846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.48908324" y3="2.55812086" z3="9.9224717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56395443" y3="0.41954189" z3="9.48227889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50737765" y3="-0.53671745" z3="10.03027407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56656564" y3="0.45424302" z3="9.01662491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.49245814" y3="0.41295144" z3="8.38302864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.49693034" y3="0.32414933" z3="8.84936458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.52841129" y3="1.36017437" z3="7.81686614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71962514" y3="-0.76012497" z3="7.45511891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.46436862" y3="-1.93272457" z3="7.87122686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60167359" y3="-0.61947012" z3="6.78858291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.2168,-3.4636,1.2563;-3.9568,-3.2693,.4582;-3.4411,-4.4502,1.6887;-2.2232,-3.5223,.7893;-3.26,-2.3685,2.3224;-2.9869,-1.3969,1.8726;-2.5004,-2.5792,3.0959;-4.6329,-2.247,2.9855;-4.9045,-3.2131,3.4438;-5.3964,-2.0304,2.2162;-4.7081,-1.1589,4.0597;-5.7514,-1.101,4.4315;-4.4655,-.1716,3.6438;-3.8332,-1.4427,5.2546;-1.9729,-.7405,6.8238;-1.3555,-1.4756,6.2747;-2.2387,-1.2439,7.7721;-1.1383,.5078,7.107;-1.7611,1.2619,7.6239;-.8322,.9701,6.1492;.1021,.2156,7.9488;.7277,-.5338,7.4276;-.2075,-.2561,8.9003;.9437,1.4545,8.2517;.3191,2.1958,8.7855;1.2406,1.9342,7.3001;2.1899,1.1484,9.0787;2.8521,.4382,8.5522;2.773,2.0628,9.2846;1.9221,.6948,10.05;-3.8077,-2.666,5.6825;-4.0382,-2.5873,6.7688;-3.2217,-.4451,6.0126;-3.3313,.5795,5.6369;-5.4071,1.5901,10.4485;-4.4234,1.5631,10.9497;-6.1842,1.5655,11.2316;-5.4891,2.5581,9.9225;-5.564,.4195,9.4823;-5.5074,-.5367,10.0303;-6.5666,.4542,9.0166;-4.4925,.413,8.383;-3.4969,.3241,8.8494;-4.5284,1.3602,7.8169;-4.7196,-.7601,7.4551;-4.4644,-1.9327,7.8712;-5.6017,-.6195,6.7886;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264316384781</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">0.010092380197 0.001308288299 0.032687471929 0.008420099521</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121988433 -0.003702475 0.000058441 0.000301304 0.000397408 0.000550248 0.001028964 0.001201620 0.001386931 0.001664722 0.001776581 0.002280515 0.002889727 0.003936958 0.005056850 0.005227736 0.006067005 0.006837249 0.007425826 0.008045817 0.011535168 0.013854021 0.014258117 0.017017103 0.019056188 0.020696169 0.023924114 0.024878529 0.027211138 0.028412555 0.029113398 0.031549089 0.033948845 0.035847991 0.037979177 0.042192601 0.043132555 0.043840806 0.045859251 0.046821540 0.051649499 0.052134132 0.053439936 0.057700543 0.059759687 0.063343994 0.065522605 0.067547271 0.068848259 0.071094307 0.074221902 0.074934541 0.076157681 0.078104704 0.078683388 0.079531320 0.081292943 0.081497587 0.084533891 0.090225189 0.094144483 0.095932257 0.105946111 0.110523281 0.110973227 0.111990276 0.112912576 0.117897732 0.125102690 0.125972952 0.129913280 0.135848988 0.141153500 0.144152135 0.147231754 0.148935761 0.153234365 0.158596562 0.164015236 0.165225512 0.169031008 0.172377901 0.188466003 0.201982401 0.205121892 0.208464168 0.210698592 0.232221509 0.236922233 0.244789360 0.261340055 0.265565494 0.279393389 0.307236829 0.362771226 0.375180434 0.398205021 0.435930680 0.511421325 0.537966916 0.559696831 0.588500686 0.598607048 0.614899934 0.648970099 0.710914076 0.746918905 0.766744200 0.768104616 0.771863589 0.786242666 0.789892440 0.796282313 0.797977422 0.799964974 0.803812701 0.827893942 0.828181100 0.838309863 0.846969858 0.860616767 0.865398381 0.886348803 0.888790768 0.892379061 0.896097299 0.924786501 0.928995009 0.935191628 0.938740465 0.948304789 0.961637787 1.066784387 1.090977509 1.282044787</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">62</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.20390575" y3="-3.45991985" z3="1.26988926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.9337116" y3="-3.27146421" z3="0.46423595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.44108431" y3="-4.44866143" z3="1.71146295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.20250871" y3="-3.52946063" z3="0.8060742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.25638338" y3="-2.36755105" z3="2.33059073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.9727034" y3="-1.39522283" z3="1.87760942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.49729936" y3="-2.58297832" z3="3.10734546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.63105112" y3="-2.24306677" z3="2.98306413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.9105897" y3="-3.20828795" z3="3.4450512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.3881373" y3="-2.02559984" z3="2.20889526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70844522" y3="-1.15292579" z3="4.0574086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75280826" y3="-1.09005284" z3="4.42464571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44949981" y3="-0.16278389" z3="3.63569411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.83636345" y3="-1.43766345" z3="5.25444245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.97796239" y3="-0.73972974" z3="6.8288801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.36185071" y3="-1.47671746" z3="6.28086537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.24461894" y3="-1.24139074" z3="7.7778815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1412594" y3="0.50787444" z3="7.11119144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76156763" y3="1.26025551" z3="7.63454931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.83983004" y3="0.97405198" z3="6.15289836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10434833" y3="0.21389676" z3="7.94442578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.7276131" y3="-0.53354281" z3="7.41573883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19971324" y3="-0.26335022" z3="8.89701474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.94789989" y3="1.45251211" z3="8.24448491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32855491" y3="2.19167492" z3="8.78613762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23533991" y3="1.93597863" z3="7.29177884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.20228056" y3="1.1439263" z3="9.05757909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.86130679" y3="0.43820432" z3="8.51949758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78492645" y3="2.05846144" z3="9.26139754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94515461" y3="0.68410538" z3="10.02894463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.81337452" y3="-2.66144111" z3="5.68087802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.04450297" y3="-2.58494247" z3="6.76668315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2256048" y3="-0.44222576" z3="6.01641216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33405846" y3="0.58430508" z3="5.64366825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.41800482" y3="1.58479671" z3="10.45332441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.43596657" y3="1.55350289" z3="10.9576426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.19756461" y3="1.55986796" z3="11.23378947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49570083" y3="2.55464501" z3="9.93012861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57477505" y3="0.41772229" z3="9.48304528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52148026" y3="-0.54029179" z3="10.02823628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57610671" y3="0.45596481" z3="9.01497318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50062299" y3="0.41243547" z3="8.38637382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50623617" y3="0.32248844" z3="8.85492986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.53485541" y3="1.36070456" z3="7.82171975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72612718" y3="-0.75904231" z3="7.45586364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.47192589" y3="-1.93271194" z3="7.87027375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.60670764" y3="-0.61701253" z3="6.78773451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.2039,-3.4599,1.2699;-3.9337,-3.2715,.4642;-3.4411,-4.4487,1.7115;-2.2025,-3.5295,.8061;-3.2564,-2.3676,2.3306;-2.9727,-1.3952,1.8776;-2.4973,-2.583,3.1073;-4.6311,-2.2431,2.9831;-4.9106,-3.2083,3.4451;-5.3881,-2.0256,2.2089;-4.7084,-1.1529,4.0574;-5.7528,-1.0901,4.4246;-4.4495,-.1628,3.6357;-3.8364,-1.4377,5.2544;-1.978,-.7397,6.8289;-1.3619,-1.4767,6.2809;-2.2446,-1.2414,7.7779;-1.1413,.5079,7.1112;-1.7616,1.2603,7.6345;-.8398,.9741,6.1529;.1043,.2139,7.9444;.7276,-.5335,7.4157;-.1997,-.2634,8.897;.9479,1.4525,8.2445;.3286,2.1917,8.7861;1.2353,1.936,7.2918;2.2023,1.1439,9.0576;2.8613,.4382,8.5195;2.7849,2.0585,9.2614;1.9452,.6841,10.0289;-3.8134,-2.6614,5.6809;-4.0445,-2.5849,6.7667;-3.2256,-.4422,6.0164;-3.3341,.5843,5.6437;-5.418,1.5848,10.4533;-4.436,1.5535,10.9576;-6.1976,1.5599,11.2338;-5.4957,2.5546,9.9301;-5.5748,.4177,9.483;-5.5215,-.5403,10.0282;-6.5761,.456,9.015;-4.5006,.4124,8.3864;-3.5062,.3225,8.8549;-4.5349,1.3607,7.8217;-4.7261,-.759,7.4559;-4.4719,-1.9327,7.8703;-5.6067,-.617,6.7877;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264317405909</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">0.008827458468 0.001271462241 0.030589135236 0.008420941485</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121988496 -0.003243953 0.000074452 0.000294208 0.000388110 0.000545512 0.001027917 0.001198520 0.001390545 0.001671965 0.001777482 0.002286912 0.002892632 0.003976510 0.005056120 0.005311848 0.006066829 0.006854767 0.007426302 0.008090982 0.011550505 0.013893843 0.014293240 0.017067487 0.019229472 0.020695795 0.023947445 0.024883938 0.027213878 0.028412680 0.029114912 0.031566753 0.033960973 0.036028298 0.038013108 0.042194405 0.043132406 0.043878122 0.045859086 0.047079917 0.051650494 0.052160239 0.053475987 0.057718861 0.059763923 0.063369603 0.065541098 0.067549298 0.069338133 0.071120651 0.074221561 0.074935345 0.076187816 0.078165281 0.078898111 0.079640603 0.081300449 0.081518690 0.084702778 0.090467116 0.094582035 0.095936993 0.105972119 0.110523832 0.110980050 0.111996854 0.112921598 0.117912130 0.125331304 0.126902806 0.130082229 0.135984192 0.141169007 0.144152207 0.147266194 0.148954954 0.153286704 0.158813882 0.164020478 0.165228776 0.169095667 0.172377690 0.189111326 0.202000131 0.205371010 0.208796204 0.210708126 0.232229351 0.236914216 0.244784860 0.261360912 0.265592153 0.279555128 0.307546015 0.362769583 0.375341098 0.398236740 0.436025950 0.511743933 0.537987893 0.560581966 0.588561699 0.598800451 0.614899991 0.649495219 0.713012340 0.746918929 0.766755853 0.768105465 0.771875655 0.786276976 0.789897621 0.796296386 0.798043148 0.800140172 0.803817147 0.827894636 0.829364787 0.838330848 0.847096709 0.861314975 0.865407285 0.886564273 0.889016473 0.892490870 0.896130086 0.924840249 0.928996382 0.935212671 0.938769361 0.949216069 0.966857774 1.066787411 1.091027482 1.282136032</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">63</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.18755496" y3="-3.46395723" z3="1.27789628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.91995645" y3="-3.27572334" z3="0.47038181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.42085466" y3="-4.44832816" z3="1.71631729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1872904" y3="-3.52906416" z3="0.81837639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.23975337" y3="-2.36286648" z3="2.33928291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.9607976" y3="-1.39422435" z3="1.88999587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.49144462" y3="-2.57253919" z3="3.12312768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62242585" y3="-2.23482336" z3="2.98567476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.90306172" y3="-3.19973055" z3="3.43659942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.37505906" y3="-2.01362062" z3="2.2063634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70779769" y3="-1.1503393" z3="4.05849068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75237916" y3="-1.09231929" z3="4.41981044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45719815" y3="-0.16299147" z3="3.64251615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.84165211" y3="-1.43536956" z3="5.2589888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.98470013" y3="-0.7390551" z3="6.83457119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.37032828" y3="-1.47864772" z3="6.28783993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25260392" y3="-1.23841277" z3="7.78462331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14466854" y3="0.5067121" z3="7.11263474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.75954398" y3="1.25970268" z3="7.64026032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85035107" y3="0.97196031" z3="6.15297807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.106537" y3="0.20946372" z3="7.93598414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.72596244" y3="-0.53626308" z3="7.4004122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19029575" y3="-0.26974178" z3="8.88914896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95176008" y3="1.44859012" z3="8.23504214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33595966" y3="2.18426831" z3="8.78823057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.23036436" y3="1.93860228" z3="7.2819398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21380887" y3="1.13704165" z3="9.03523553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.86740693" y3="0.4337783" z3="8.48890845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79810781" y3="2.05138492" z3="9.23873091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96574874" y3="0.67348419" z3="10.00698626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82010528" y3="-2.65949541" z3="5.68480819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.05238882" y3="-2.5828397" z3="6.76948777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2314148" y3="-0.44043694" z3="6.02100287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.33836381" y3="0.58504382" z3="5.64716199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.42804628" y3="1.58273081" z3="10.45825023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44766657" y3="1.54641108" z3="10.96557448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21035158" y3="1.55795421" z3="11.23624418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50062913" y3="2.55449162" z3="9.93778222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58580749" y3="0.41904416" z3="9.48387153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53626635" y3="-0.54083384" z3="10.02626244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58606805" y3="0.46126307" z3="9.01375564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50931958" y3="0.41413162" z3="8.38932521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51590121" y3="0.32253204" z3="8.85967625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54149218" y3="1.36284294" z3="7.82546264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73443128" y3="-0.75658875" z3="7.45815918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.4813284" y3="-1.93011961" z3="7.87263492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.61384167" y3="-0.61376493" z3="6.78854369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1876,-3.464,1.2779;-3.92,-3.2757,.4704;-3.4209,-4.4483,1.7163;-2.1873,-3.5291,.8184;-3.2398,-2.3629,2.3393;-2.9608,-1.3942,1.89;-2.4914,-2.5725,3.1231;-4.6224,-2.2348,2.9857;-4.9031,-3.1997,3.4366;-5.3751,-2.0136,2.2064;-4.7078,-1.1503,4.0585;-5.7524,-1.0923,4.4198;-4.4572,-.163,3.6425;-3.8417,-1.4354,5.259;-1.9847,-.7391,6.8346;-1.3703,-1.4786,6.2878;-2.2526,-1.2384,7.7846;-1.1447,.5067,7.1126;-1.7595,1.2597,7.6403;-.8504,.972,6.153;.1065,.2095,7.936;.726,-.5363,7.4004;-.1903,-.2697,8.8891;.9518,1.4486,8.235;.336,2.1843,8.7882;1.2304,1.9386,7.2819;2.2138,1.137,9.0352;2.8674,.4338,8.4889;2.7981,2.0514,9.2387;1.9657,.6735,10.007;-3.8201,-2.6595,5.6848;-4.0524,-2.5828,6.7695;-3.2314,-.4404,6.021;-3.3384,.585,5.6472;-5.428,1.5827,10.4583;-4.4477,1.5464,10.9656;-6.2104,1.558,11.2362;-5.5006,2.5545,9.9378;-5.5858,.419,9.4839;-5.5363,-.5408,10.0263;-6.5861,.4613,9.0138;-4.5093,.4141,8.3893;-3.5159,.3225,8.8597;-4.5415,1.3628,7.8255;-4.7344,-.7566,7.4582;-4.4813,-1.9301,7.8726;-5.6138,-.6138,6.7885;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264321064263</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">0.006956318916 0.001151677670 0.032449977281 0.008422547660</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121988885 -0.003467440 0.000017004 0.000303270 0.000428048 0.000665942 0.001027722 0.001226291 0.001390470 0.001676238 0.001823267 0.002364269 0.002898782 0.004037646 0.005056997 0.005413693 0.006067132 0.006910235 0.007427486 0.008167937 0.011565541 0.013930659 0.014372529 0.017141659 0.019809864 0.020700319 0.023997894 0.024951142 0.027213933 0.028412847 0.029118445 0.031600956 0.033980576 0.036128867 0.038035541 0.042194305 0.043133027 0.043902810 0.045863391 0.047155308 0.051650537 0.052156041 0.053520751 0.057778825 0.059859781 0.063388782 0.065554708 0.067550549 0.070425629 0.071201053 0.074228732 0.074941799 0.076191836 0.078185316 0.078980887 0.079704857 0.081315663 0.081652932 0.084760746 0.090682189 0.095017798 0.095946225 0.105985764 0.110523752 0.110982710 0.112007161 0.112928841 0.117911500 0.125373906 0.127304985 0.130251284 0.136039155 0.141179501 0.144154180 0.147399739 0.149000142 0.153304892 0.159237702 0.164021952 0.165230023 0.169133519 0.172378040 0.189563963 0.202048216 0.205411800 0.209294207 0.210865351 0.232288280 0.237069240 0.244901395 0.261409999 0.265592501 0.279678826 0.307616679 0.362851519 0.375348774 0.398239341 0.436023263 0.511933909 0.538012716 0.561675755 0.588619119 0.598832087 0.614906704 0.650624645 0.716891079 0.746920542 0.766768219 0.768114883 0.771876974 0.786292698 0.789898382 0.796301051 0.798069073 0.800555388 0.803864623 0.827894632 0.829821124 0.838445005 0.847185047 0.862278191 0.865410377 0.886602681 0.889023202 0.892507919 0.896135316 0.924847055 0.928998155 0.935222436 0.938774152 0.949977284 0.969656425 1.066805883 1.091056916 1.282153718</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">64</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.16630897" y3="-3.45205009" z3="1.2872479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.88750647" y3="-3.26561283" z3="0.47247013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.40060149" y3="-4.43991138" z3="1.72233081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.1616245" y3="-3.51288664" z3="0.83804549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.23737113" y3="-2.35974939" z3="2.34698691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.94875117" y3="-1.38627922" z3="1.89614379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.48884234" y3="-2.57018844" z3="3.13482697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.62052845" y3="-2.23902646" z3="2.9819708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.90421367" y3="-3.20534273" z3="3.43824311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.36765128" y3="-2.02066696" z3="2.19855841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71074714" y3="-1.14893973" z3="4.05947405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75953763" y3="-1.08982957" z3="4.41878955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45248516" y3="-0.15790138" z3="3.64277327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.8467607" y3="-1.43522565" z3="5.26158586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99176937" y3="-0.74018006" z3="6.83961751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.3802103" y3="-1.48313582" z3="6.29506555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.25957185" y3="-1.23502715" z3="7.79144027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14872363" y3="0.50454702" z3="7.11291794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76126379" y3="1.25869554" z3="7.64237291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.85679844" y3="0.96923573" z3="6.15144489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10532334" y3="0.20756658" z3="7.93210504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71922969" y3="-0.54168311" z3="7.3979738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18773472" y3="-0.26598707" z3="8.88760035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95580469" y3="1.44252216" z3="8.22083041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3464953" y3="2.18170188" z3="8.77103721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22957501" y3="1.92452736" z3="7.26562332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22146908" y3="1.13104946" z3="9.01496771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.86972227" y3="0.42489363" z3="8.46794258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80971826" y3="2.04256654" z3="9.2111174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97814095" y3="0.67181634" z3="9.98849495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.82699982" y3="-2.65954479" z3="5.68739473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.06089947" y3="-2.58311492" z3="6.77230496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23802713" y3="-0.44048327" z3="6.02601808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.34393416" y3="0.58571174" z3="5.65235061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.4336364" y3="1.58195262" z3="10.46380485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.45408055" y3="1.54127062" z3="10.9722723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21695253" y3="1.55836243" z3="11.24071494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.50230436" y3="2.555076" z3="9.94535346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59388308" y3="0.42068592" z3="9.48698426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54711679" y3="-0.54034181" z3="10.02748408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59373715" y3="0.46654802" z3="9.01642039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51682749" y3="0.41494764" z3="8.39298245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52363073" y3="0.32267475" z3="8.86361872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54795476" y3="1.36386831" z3="7.82927057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74215449" y3="-0.7558198" z3="7.46122123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49074254" y3="-1.92983053" z3="7.8759789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.62107899" y3="-0.61212422" z3="6.79117839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1663,-3.4521,1.2872;-3.8875,-3.2656,.4725;-3.4006,-4.4399,1.7223;-2.1616,-3.5129,.838;-3.2374,-2.3597,2.347;-2.9488,-1.3863,1.8961;-2.4888,-2.5702,3.1348;-4.6205,-2.239,2.982;-4.9042,-3.2053,3.4382;-5.3677,-2.0207,2.1986;-4.7107,-1.1489,4.0595;-5.7595,-1.0898,4.4188;-4.4525,-.1579,3.6428;-3.8468,-1.4352,5.2616;-1.9918,-.7402,6.8396;-1.3802,-1.4831,6.2951;-2.2596,-1.235,7.7914;-1.1487,.5045,7.1129;-1.7613,1.2587,7.6424;-.8568,.9692,6.1514;.1053,.2076,7.9321;.7192,-.5417,7.398;-.1877,-.266,8.8876;.9558,1.4425,8.2208;.3465,2.1817,8.771;1.2296,1.9245,7.2656;2.2215,1.131,9.015;2.8697,.4249,8.4679;2.8097,2.0426,9.2111;1.9781,.6718,9.9885;-3.827,-2.6595,5.6874;-4.0609,-2.5831,6.7723;-3.238,-.4405,6.026;-3.3439,.5857,5.6524;-5.4336,1.582,10.4638;-4.4541,1.5413,10.9723;-6.217,1.5584,11.2407;-5.5023,2.5551,9.9454;-5.5939,.4207,9.487;-5.5471,-.5403,10.0275;-6.5937,.4665,9.0164;-4.5168,.4149,8.393;-3.5236,.3227,8.8636;-4.548,1.3639,7.8293;-4.7422,-.7558,7.4612;-4.4907,-1.9298,7.876;-5.6211,-.6121,6.7912;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264329224030</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">0.007721954830 0.001149405809 0.028754841308 0.008421206824</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121988806 -0.003542866 0.000116074 0.000309204 0.000426864 0.000917821 0.001033817 0.001225157 0.001421670 0.001676383 0.001907805 0.002495234 0.002907922 0.004067230 0.005071204 0.005401034 0.006066183 0.007054386 0.007439281 0.008151547 0.011573679 0.013956768 0.014435517 0.017186941 0.020691918 0.020769729 0.024039696 0.025071249 0.027214718 0.028413627 0.029155842 0.031658553 0.033989833 0.036112821 0.038032529 0.042202673 0.043133046 0.043906386 0.045884302 0.047148528 0.051653635 0.052155878 0.053544452 0.057809895 0.060034165 0.063389763 0.065559415 0.067550724 0.071034331 0.072122808 0.074236378 0.074974998 0.076195518 0.078185571 0.078971707 0.079727949 0.081343661 0.082000260 0.084758288 0.090801906 0.095315002 0.095977564 0.105985297 0.110525187 0.110982480 0.112017556 0.112950475 0.117949632 0.125394944 0.127325050 0.130318207 0.136043664 0.141180649 0.144158282 0.147477308 0.149019704 0.153318662 0.159799844 0.164055333 0.165233339 0.169154217 0.172378875 0.190009049 0.202224806 0.205426671 0.209967561 0.211380191 0.232427098 0.238166100 0.244924239 0.261457276 0.265605290 0.280117497 0.307656613 0.362938677 0.375351874 0.398246671 0.436217320 0.511977494 0.538015560 0.562072991 0.588644197 0.598885833 0.614923228 0.651991104 0.722002142 0.746922236 0.766785069 0.768115532 0.771878129 0.786331375 0.789898435 0.796374039 0.798087802 0.800750234 0.804026500 0.827895029 0.829850860 0.838587375 0.847214171 0.862975861 0.865420660 0.886616548 0.889144386 0.892537190 0.896158441 0.924927851 0.929000549 0.935280465 0.938808671 0.950807810 0.971110663 1.066958443 1.091062347 1.282170628</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">65</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.14494618" y3="-3.44182301" z3="1.29171701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.86093014" y3="-3.25202791" z3="0.47216856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.38474737" y3="-4.43214683" z3="1.72261692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.13286966" y3="-3.50472911" z3="0.8498625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.22221935" y3="-2.34855696" z3="2.3568239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.94451835" y3="-1.37557648" z3="1.91859937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.48130764" y3="-2.56030602" z3="3.1491656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.61252322" y3="-2.23600681" z3="2.98411911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.89221984" y3="-3.20499907" z3="3.42992818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.35706702" y3="-2.01875179" z3="2.19639229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71877657" y3="-1.15724029" z3="4.06133702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76643403" y3="-1.11142595" z3="4.41525579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.47264076" y3="-0.16520127" z3="3.65180884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.85714715" y3="-1.43915964" z3="5.26604097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.99932267" y3="-0.74329277" z3="6.84082176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.38875006" y3="-1.48846938" z3="6.29675703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.26775268" y3="-1.23681947" z3="7.79440914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15348972" y3="0.50132305" z3="7.11094369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76296562" y3="1.25680294" z3="7.64267482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.86395606" y3="0.96546197" z3="6.14802239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.10347609" y3="0.20198375" z3="7.92468184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.71599356" y3="-0.54752897" z3="7.38483812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.18745224" y3="-0.27542853" z3="8.88220886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95610856" y3="1.4389832" z3="8.21217555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34866229" y3="2.17814071" z3="8.7705242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22668753" y3="1.92743126" z3="7.2547864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22542012" y3="1.12391977" z3="8.99868125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.87355093" y3="0.42052756" z3="8.44167414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81269637" y3="2.03847764" z3="9.19731523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.9867214" y3="0.6564435" z3="9.97301415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.83827007" y3="-2.66195844" z3="5.6949632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.07037703" y3="-2.58275422" z3="6.77920017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24601948" y3="-0.44383971" z3="6.02722862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35109227" y3="0.58198725" z3="5.6524351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.43347365" y3="1.58660449" z3="10.46624163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.4540088" y3="1.54269115" z3="10.97452393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21665689" y3="1.56542271" z3="11.24316496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49931905" y3="2.55988168" z3="9.9480776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59751121" y3="0.42608402" z3="9.48954722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55281433" y3="-0.53490714" z3="10.02998236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59763785" y3="0.47473751" z3="9.01993433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52148601" y3="0.41742102" z3="8.39470154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52806574" y3="0.32416044" z3="8.86470552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55181769" y3="1.36562037" z3="7.82996349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74927608" y3="-0.75404149" z3="7.46496688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.49859706" y3="-1.92758272" z3="7.88113511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.62834136" y3="-0.61019472" z3="6.79521554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1449,-3.4418,1.2917;-3.8609,-3.252,.4722;-3.3847,-4.4321,1.7226;-2.1329,-3.5047,.8499;-3.2222,-2.3486,2.3568;-2.9445,-1.3756,1.9186;-2.4813,-2.5603,3.1492;-4.6125,-2.236,2.9841;-4.8922,-3.205,3.4299;-5.3571,-2.0188,2.1964;-4.7188,-1.1572,4.0613;-5.7664,-1.1114,4.4153;-4.4726,-.1652,3.6518;-3.8571,-1.4392,5.266;-1.9993,-.7433,6.8408;-1.3888,-1.4885,6.2968;-2.2678,-1.2368,7.7944;-1.1535,.5013,7.1109;-1.763,1.2568,7.6427;-.864,.9655,6.148;.1035,.202,7.9247;.716,-.5475,7.3848;-.1875,-.2754,8.8822;.9561,1.439,8.2122;.3487,2.1781,8.7705;1.2267,1.9274,7.2548;2.2254,1.1239,8.9987;2.8736,.4205,8.4417;2.8127,2.0385,9.1973;1.9867,.6564,9.973;-3.8383,-2.662,5.695;-4.0704,-2.5828,6.7792;-3.246,-.4438,6.0272;-3.3511,.582,5.6524;-5.4335,1.5866,10.4662;-4.454,1.5427,10.9745;-6.2167,1.5654,11.2432;-5.4993,2.5599,9.9481;-5.5975,.4261,9.4895;-5.5528,-.5349,10.03;-6.5976,.4747,9.0199;-4.5215,.4174,8.3947;-3.5281,.3242,8.8647;-4.5518,1.3656,7.83;-4.7493,-.754,7.465;-4.4986,-1.9276,7.8811;-5.6283,-.6102,6.7952;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264357968444</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">0.005320307740 0.001056804450 0.032188142111 0.008420440032</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121989650 -0.002995424 0.000136300 0.000307709 0.000439599 0.001005294 0.001039327 0.001260513 0.001474394 0.001678048 0.001949296 0.002708043 0.002910755 0.004065838 0.005081453 0.005477079 0.006069424 0.007281289 0.007529980 0.008205675 0.011586175 0.013954626 0.014432861 0.017190329 0.020699788 0.021313297 0.024040731 0.025215353 0.027214326 0.028414297 0.029236788 0.031696900 0.033991823 0.036222444 0.038043527 0.042222859 0.043134045 0.043907013 0.045916298 0.047195524 0.051653608 0.052177236 0.053541992 0.057821395 0.060231903 0.063396037 0.065572079 0.067553848 0.071075233 0.073075290 0.074244399 0.075039350 0.076230394 0.078211659 0.079000295 0.079726171 0.081363597 0.082744488 0.084975286 0.090911018 0.095583881 0.096189466 0.105985335 0.110526708 0.110982607 0.112025308 0.112974625 0.118000814 0.125425897 0.127352047 0.130342284 0.136046166 0.141180845 0.144166468 0.147531342 0.149027304 0.153326164 0.159885970 0.164167510 0.165263472 0.169153417 0.172381077 0.190207012 0.202315750 0.205430235 0.210129943 0.211773767 0.232516784 0.240376915 0.244971434 0.261512319 0.265650552 0.280504624 0.307658966 0.363042961 0.375349716 0.398266928 0.436750580 0.512023035 0.538018251 0.562070568 0.588651105 0.599202463 0.614949137 0.652813057 0.725055824 0.746925789 0.766791043 0.768145638 0.771878585 0.786348456 0.789905906 0.796614231 0.798464530 0.800750895 0.804262861 0.827895962 0.831519254 0.838747648 0.847216324 0.863236024 0.865423448 0.886711350 0.889664306 0.892910138 0.896230547 0.925279352 0.929004695 0.935350461 0.938853749 0.951276403 0.971619060 1.067105032 1.091067364 1.282173434</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">66</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.12173705" y3="-3.42863811" z3="1.29444183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.83603976" y3="-3.24063327" z3="0.47184803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.11240306" y3="-3.4726641" z3="0.85874504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.2141678" y3="-2.34458104" z3="2.36591909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.92987169" y3="-1.36432654" z3="1.9277112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47537406" y3="-2.55313" z3="3.16131144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60973484" y3="-2.24044556" z3="2.98526102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.88909443" y3="-3.21361475" z3="3.42807215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.34966346" y3="-2.02258009" z3="2.1939045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.72746662" y3="-1.1609946" z3="4.0668455">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15794148" y3="0.49584052" z3="7.10545601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09961832" y3="0.19779531" z3="7.91854681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70861522" y3="-0.55521654" z3="7.38271183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35150548" y3="2.17525815" z3="8.75453788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2246821" y3="1.9136649" z3="7.24122896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22508931" y3="1.11879295" z3="8.986325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.86601439" y3="0.40739067" z3="8.44001478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81855291" y3="2.0286235" z3="9.1756993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98556908" y3="0.66657006" z3="9.96277335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.84904685" y3="-2.6664354" z3="5.70121567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08027349" y3="-2.58550792" z3="6.78593917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25371043" y3="-0.44747604" z3="6.03048491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.35780214" y3="0.57675121" z3="5.6524336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.42995011" y3="1.59129292" z3="10.4696323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44964262" y3="1.54561522" z3="10.97613974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.21198574" y3="1.57171815" z3="11.24806629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.494665" y3="2.5646377" z3="9.95116166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59813232" y3="0.43049385" z3="9.49363005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55394165" y3="-0.53056107" z3="10.03434051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59915204" y3="0.4805127" z3="9.02601391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52447377" y3="0.41932532" z3="8.39643821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.53012361" y3="0.32566671" z3="8.86433884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55493098" y3="1.36664087" z3="7.8301284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75566362" y3="-0.75364484" z3="7.46931812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.50632986" y3="-1.9267229" z3="7.8876425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.63558635" y3="-0.6098066" z3="6.80063186">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1217,-3.4286,1.2944;-3.836,-3.2406,.4718;-3.3526,-4.4212,1.7159;-2.1124,-3.4727,.8587;-3.2142,-2.3446,2.3659;-2.9299,-1.3643,1.9277;-2.4754,-2.5531,3.1613;-4.6097,-2.2404,2.9853;-4.8891,-3.2136,3.4281;-5.3497,-2.0226,2.1939;-4.7275,-1.161,4.0668;-5.7784,-1.1229,4.4176;-4.4825,-.1643,3.6577;-3.8664,-1.4434,5.2714;-2.0066,-.747,6.8428;-1.3995,-1.4957,6.301;-2.2731,-1.2351,7.7983;-1.1579,.4958,7.1055;-1.7644,1.2549,7.634;-.8703,.9534,6.1404;.0996,.1978,7.9185;.7086,-.5552,7.3827;-.1897,-.2719,8.8775;.9554,1.4328,8.1997;.3515,2.1753,8.7545;1.2247,1.9137,7.2412;2.2251,1.1188,8.9863;2.866,.4074,8.44;2.8186,2.0286,9.1757;1.9856,.6666,9.9628;-3.849,-2.6664,5.7012;-4.0803,-2.5855,6.7859;-3.2537,-.4475,6.0305;-3.3578,.5768,5.6524;-5.43,1.5913,10.4696;-4.4496,1.5456,10.9761;-6.212,1.5717,11.2481;-5.4947,2.5646,9.9512;-5.5981,.4305,9.4936;-5.5539,-.5306,10.0343;-6.5992,.4805,9.026;-4.5245,.4193,8.3964;-3.5301,.3257,8.8643;-4.5549,1.3666,7.8301;-4.7557,-.7536,7.4693;-4.5063,-1.9267,7.8876;-5.6356,-.6098,6.8006;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264397080958</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">0.005440724103 0.000982148415 0.028289940777 0.008421228338</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121990591 -0.002551598 0.000123607 0.000326689 0.000439994 0.001006125 0.001081166 0.001274670 0.001477105 0.001685132 0.001948556 0.002710126 0.002916354 0.004133443 0.005081927 0.005629314 0.006088001 0.007363278 0.007649338 0.008501986 0.011608041 0.013956383 0.014446482 0.017194908 0.020706236 0.021507021 0.024079734 0.025248395 0.027217847 0.028414278 0.029270779 0.031699650 0.033997429 0.036767640 0.038080490 0.042244862 0.043134791 0.043928356 0.045924639 0.047249515 0.051654169 0.052175308 0.053550805 0.057986157 0.060225343 0.063411909 0.065623318 0.067564335 0.071075982 0.073326290 0.074264981 0.075055513 0.076244211 0.078229979 0.079024319 0.079737385 0.081369359 0.083301801 0.085756991 0.090946423 0.095622036 0.096548806 0.105989042 0.110526783 0.110985280 0.112024888 0.113006407 0.118016663 0.125444354 0.127489862 0.130347352 0.136047229 0.141181422 0.144172236 0.147531099 0.149033394 0.153365035 0.159896794 0.164300813 0.165353985 0.169172926 0.172414055 0.190369918 0.202311773 0.205463918 0.210268552 0.212198654 0.232532666 0.241363692 0.245132021 0.261563434 0.265662223 0.280894402 0.307671841 0.363065824 0.375375826 0.398283022 0.437321276 0.512033233 0.538018454 0.562840164 0.588652211 0.599668226 0.614960769 0.652994997 0.725566493 0.746925729 0.766822486 0.768158623 0.771902317 0.786393492 0.789907919 0.796659985 0.798712629 0.800919984 0.804295359 0.827896664 0.834155160 0.838750821 0.847320592 0.863233567 0.865424948 0.886894749 0.890205196 0.893507408 0.896395562 0.925718248 0.929018089 0.935493305 0.938855987 0.951727215 0.972232717 1.067236077 1.091070323 1.282186286</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">67</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.1032705" y3="-3.40866529" z3="1.29558968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.80860869" y3="-3.21993921" z3="0.46766871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.33624471" y3="-4.40653158" z3="1.71207609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.08411312" y3="-3.45550127" z3="0.8653813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.20988582" y3="-2.33091584" z3="2.37003375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.9394225" y3="-1.34943499" z3="1.94505351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.47455521" y3="-2.54120486" z3="3.16870783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60515698" y3="-2.24668576" z3="2.98343295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.87134773" y3="-3.22131651" z3="3.42169801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.34529359" y3="-2.03709561" z3="2.19040351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73485155" y3="-1.17369221" z3="4.0695969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78619234" y3="-1.14786248" z3="4.420086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.50411176" y3="-0.17494438" z3="3.66785927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.87327803" y3="-1.45008324" z3="5.27505139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01222137" y3="-0.75075226" z3="6.84329189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.40640329" y3="-1.50180492" z3="6.30284978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.27894186" y3="-1.23636545" z3="7.80076581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16147905" y3="0.49213347" z3="7.10226008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.76758624" y3="1.25356956" z3="7.6291462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87204248" y3="0.94800398" z3="6.13539621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09528749" y3="0.1948506" z3="7.91725114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.70163065" y3="-0.563547" z3="7.38636026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.19619716" y3="-0.26860106" z3="8.87917581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95613062" y3="1.42697193" z3="8.18939996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35492399" y3="2.175894" z3="8.73597431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22842013" y3="1.89843551" z3="7.22767254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.22426784" y3="1.11371367" z3="8.97871249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.86734398" y3="0.40110808" z3="8.42847745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81793482" y3="2.0249837" z3="9.16662307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98382151" y3="0.65765175" z3="9.95737772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8560919" y3="-2.67112218" z3="5.70917734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.08771973" y3="-2.58636805" z3="6.79357694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25991886" y3="-0.45207372" z3="6.03127453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.36347113" y3="0.57242305" z3="5.65200724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.42596112" y3="1.59815194" z3="10.4709223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.44460313" y3="1.55183998" z3="10.97542004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.20607797" y3="1.58095259" z3="11.25110629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.49046737" y3="2.5708166" z3="9.95132492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59789517" y3="0.43629927" z3="9.49688969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.55375306" y3="-0.52386297" z3="10.03893717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59989231" y3="0.48700717" z3="9.0314056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52660934" y3="0.42210305" z3="8.39728891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.53128022" y3="0.32857318" z3="8.86330043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55728802" y3="1.36851417" z3="7.8293608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76074544" y3="-0.7525291" z3="7.4724487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51310667" y3="-1.92510207" z3="7.89321682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.64115965" y3="-0.60865795" z3="6.80432053">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.1033,-3.4087,1.2956;-3.8086,-3.2199,.4677;-3.3362,-4.4065,1.7121;-2.0841,-3.4555,.8654;-3.2099,-2.3309,2.37;-2.9394,-1.3494,1.9451;-2.4746,-2.5412,3.1687;-4.6052,-2.2467,2.9834;-4.8713,-3.2213,3.4217;-5.3453,-2.0371,2.1904;-4.7349,-1.1737,4.0696;-5.7862,-1.1479,4.4201;-4.5041,-.1749,3.6679;-3.8733,-1.4501,5.2751;-2.0122,-.7508,6.8433;-1.4064,-1.5018,6.3028;-2.2789,-1.2364,7.8008;-1.1615,.4921,7.1023;-1.7676,1.2536,7.6291;-.872,.948,6.1354;.0953,.1949,7.9173;.7016,-.5635,7.3864;-.1962,-.2686,8.8792;.9561,1.427,8.1894;.3549,2.1759,8.736;1.2284,1.8984,7.2277;2.2243,1.1137,8.9787;2.8673,.4011,8.4285;2.8179,2.025,9.1666;1.9838,.6577,9.9574;-3.8561,-2.6711,5.7092;-4.0877,-2.5864,6.7936;-3.2599,-.4521,6.0313;-3.3635,.5724,5.652;-5.426,1.5982,10.4709;-4.4446,1.5518,10.9754;-6.2061,1.581,11.2511;-5.4905,2.5708,9.9513;-5.5979,.4363,9.4969;-5.5538,-.5239,10.0389;-6.5999,.487,9.0314;-4.5266,.4221,8.3973;-3.5313,.3286,8.8633;-4.5573,1.3685,7.8294;-4.7607,-.7525,7.4724;-4.5131,-1.9251,7.8932;-5.6412,-.6087,6.8043;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264427424415</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">0.004437065481 0.001021696032 0.032373014665 0.008422308875</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121991364 -0.003124393 0.000158800 0.000336066 0.000442275 0.001054777 0.001176933 0.001310495 0.001503359 0.001708489 0.002028402 0.002757252 0.002966395 0.004273724 0.005082561 0.005702141 0.006114010 0.007414054 0.007690847 0.008733729 0.011628210 0.013963905 0.014509961 0.017212322 0.020717835 0.021509501 0.024174418 0.025270489 0.027234092 0.028417452 0.029290997 0.031701786 0.034009542 0.037593274 0.038235111 0.042258829 0.043138304 0.043973818 0.045924722 0.047257093 0.051654933 0.052176076 0.053555198 0.058410570 0.060261197 0.063422657 0.065740518 0.067579274 0.071076433 0.073431578 0.074274993 0.075059047 0.076243340 0.078230423 0.079031986 0.079862728 0.081370188 0.083651026 0.086803991 0.091000251 0.095628365 0.096987812 0.106060284 0.110527458 0.111016748 0.112032663 0.113052444 0.118017698 0.125459040 0.127649813 0.130352857 0.136047639 0.141181966 0.144174404 0.147638540 0.149060937 0.153430970 0.159915947 0.164330519 0.165451740 0.169211577 0.172486944 0.190481828 0.202354559 0.205615776 0.210325800 0.212597519 0.232533060 0.241351306 0.245373813 0.261611156 0.265674834 0.280968714 0.307691155 0.363144787 0.375374275 0.398297339 0.437677826 0.512033448 0.538019398 0.564325706 0.588652319 0.600144085 0.614968667 0.653000103 0.725568513 0.746925900 0.766908094 0.768234356 0.771922138 0.786734555 0.789912082 0.796661665 0.798752616 0.801134407 0.804308424 0.827896737 0.835867429 0.839004147 0.847620158 0.863275390 0.865425130 0.887232696 0.890949585 0.894308953 0.896516601 0.925806061 0.929030217 0.935519100 0.938968066 0.952147075 0.973590868 1.067255424 1.091079158 1.282212421</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">68</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.08323861" y3="-3.39499409" z3="1.29309218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.78926864" y3="-3.20026213" z3="0.46456463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.31038071" y3="-4.39624429" z3="1.69802745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.0673876" y3="-3.42312826" z3="0.87162482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19999352" y3="-2.32594245" z3="2.37835123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.9276986" y3="-1.33670697" z3="1.95587187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46425142" y3="-2.53410472" z3="3.17708541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.60201902" y3="-2.25007097" z3="2.98810092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.87061891" y3="-3.23194532" z3="3.4236454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.34068268" y3="-2.04022057" z3="2.19290379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.74811094" y3="-1.18325484" z3="4.07581105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80006752" y3="-1.17057455" z3="4.42215411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51925758" y3="-0.17852575" z3="3.67395146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.88489693" y3="-1.45840486" z3="5.28038262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.01783898" y3="-0.75735451" z3="6.84077176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.41293871" y3="-1.50941576" z3="6.29986346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28355646" y3="-1.24205765" z3="7.79945386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16588486" y3="0.48594255" z3="7.0963442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77068986" y3="1.25006269" z3="7.62062944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87599891" y3="0.93783946" z3="6.12814694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.09076579" y3="0.18857813" z3="7.91115169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.69744705" y3="-0.57128434" z3="7.37948832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20110724" y3="-0.27480117" z3="8.87463908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95127449" y3="1.42367282" z3="8.18322891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34844637" y3="2.17313692" z3="8.73435571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22455967" y3="1.89993867" z3="7.22000258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21884039" y3="1.10956075" z3="8.97344622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.85973148" y3="0.39290545" z3="8.42981543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81384337" y3="2.02097034" z3="9.15910408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97653496" y3="0.66137773" z3="9.95341976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.8679575" y3="-2.67845205" z3="5.71785174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.09623084" y3="-2.58969703" z3="6.80308498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26683802" y3="-0.45939391" z3="6.03083801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37008548" y3="0.56313787" z3="5.64779725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.4157271" y3="1.60770453" z3="10.46964336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.4323648" y3="1.56173577" z3="10.97002234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.19243088" y3="1.59395134" z3="11.2529859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.4815282" y3="2.5786133" z3="9.94721171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.59305721" y3="0.44315137" z3="9.50045733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54781116" y3="-0.51512868" z3="10.04549596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59680151" y3="0.49378122" z3="9.03899102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52629112" y3="0.42393922" z3="8.3970654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52946465" y3="0.33059132" z3="8.85969764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55812588" y3="1.36836287" z3="7.82627205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76478478" y3="-0.75291838" z3="7.47700198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.51684898" y3="-1.92466159" z3="7.90048373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.64669177" y3="-0.61007222" z3="6.81102309">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0832,-3.395,1.2931;-3.7893,-3.2003,.4646;-3.3104,-4.3962,1.698;-2.0674,-3.4231,.8716;-3.2,-2.3259,2.3784;-2.9277,-1.3367,1.9559;-2.4643,-2.5341,3.1771;-4.602,-2.2501,2.9881;-4.8706,-3.2319,3.4236;-5.3407,-2.0402,2.1929;-4.7481,-1.1833,4.0758;-5.8001,-1.1706,4.4222;-4.5193,-.1785,3.674;-3.8849,-1.4584,5.2804;-2.0178,-.7574,6.8408;-1.4129,-1.5094,6.2999;-2.2836,-1.2421,7.7995;-1.1659,.4859,7.0963;-1.7707,1.2501,7.6206;-.876,.9378,6.1281;.0908,.1886,7.9112;.6974,-.5713,7.3795;-.2011,-.2748,8.8746;.9513,1.4237,8.1832;.3484,2.1731,8.7344;1.2246,1.8999,7.22;2.2188,1.1096,8.9734;2.8597,.3929,8.4298;2.8138,2.021,9.1591;1.9765,.6614,9.9534;-3.868,-2.6785,5.7179;-4.0962,-2.5897,6.8031;-3.2668,-.4594,6.0308;-3.3701,.5631,5.6478;-5.4157,1.6077,10.4696;-4.4324,1.5617,10.97;-6.1924,1.594,11.253;-5.4815,2.5786,9.9472;-5.5931,.4432,9.5005;-5.5478,-.5151,10.0455;-6.5968,.4938,9.039;-4.5263,.4239,8.3971;-3.5295,.3306,8.8597;-4.5581,1.3684,7.8263;-4.7648,-.7529,7.477;-4.5168,-1.9247,7.9005;-5.6467,-.6101,6.811;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264455054409</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">0.006408965003 0.001107914844 0.023774157682 0.008421902923</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121992565 -0.002861277 0.000150976 0.000338559 0.000441644 0.001079212 0.001204838 0.001306653 0.001573967 0.001719493 0.002076256 0.002857144 0.003148426 0.004377920 0.005082395 0.005723036 0.006111570 0.007455052 0.007685598 0.008738866 0.011632891 0.013963068 0.014530515 0.017223459 0.020735306 0.021510037 0.024224268 0.025285616 0.027259874 0.028420788 0.029304876 0.031703283 0.034015728 0.037877754 0.038867107 0.042262494 0.043178991 0.044021502 0.045933065 0.047262908 0.051656013 0.052181564 0.053557421 0.058676908 0.060465907 0.063422522 0.065862960 0.067588480 0.071076574 0.073452622 0.074293430 0.075063236 0.076257793 0.078256263 0.079089585 0.080235318 0.081371050 0.083878521 0.087912910 0.091057006 0.095628542 0.097341372 0.106257289 0.110529101 0.111086197 0.112051427 0.113127986 0.118019439 0.125486692 0.127756416 0.130358239 0.136049220 0.141188134 0.144174406 0.147916040 0.149140178 0.153520346 0.159915479 0.164329152 0.165481130 0.169220681 0.172567021 0.190712264 0.202434804 0.205973725 0.210379646 0.213324643 0.232535492 0.241914628 0.245926067 0.261676555 0.265792275 0.280999795 0.307814025 0.363327910 0.375409587 0.398306230 0.437844366 0.512115800 0.538025610 0.565336358 0.588663640 0.600327034 0.614969524 0.653001531 0.725634047 0.746927539 0.766934066 0.768263788 0.771927213 0.787536980 0.789912537 0.796696201 0.798780116 0.801325412 0.804484340 0.827897470 0.836173425 0.839678685 0.847960775 0.863400477 0.865426200 0.887615362 0.891919278 0.895174710 0.896710213 0.925838374 0.929030548 0.935521151 0.938993279 0.952486841 0.976500050 1.067261200 1.091110664 1.282282934</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">69</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.06718633" y3="-3.37512148" z3="1.29372814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.76680125" y3="-3.18418236" z3="0.46142787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.29158184" y3="-4.38089062" z3="1.69375338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.04458152" y3="-3.40180386" z3="0.87238022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19664706" y3="-2.3138408" z3="2.38280217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.93352541" y3="-1.32193412" z3="1.97243099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.46399089" y3="-2.52528639" z3="3.18369983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.599848" y3="-2.25550267" z3="2.98597616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.85299392" y3="-3.23823923" z3="3.41251602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.33682023" y3="-2.04915954" z3="2.1892614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7551529" y3="-1.19266704" z3="4.07940191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80851872" y3="-1.19114897" z3="4.42524039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54303174" y3="-0.18680509" z3="3.68716315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.89205" y3="-1.46528516" z3="5.28419598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02269356" y3="-0.76252105" z3="6.84121909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42100927" y3="-1.51756176" z3="6.3027271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.28597127" y3="-1.24178525" z3="7.80164335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16893858" y3="0.47937441" z3="7.09022702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7729213" y3="1.24695977" z3="7.60942352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87817311" y3="0.92477419" z3="6.12024036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08601071" y3="0.18548157" z3="7.90906398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6912753" y3="-0.5784067" z3="7.38445535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.20760352" y3="-0.26962519" z3="8.87397216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.94930071" y3="1.41813298" z3="8.1737695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3490599" y3="2.17378759" z3="8.71174915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22549599" y3="1.87867396" z3="7.20902821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.21368425" y3="1.10818233" z3="8.97089371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.85323721" y3="0.38450904" z3="8.43624103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81267983" y3="2.01677309" z3="9.14917914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96638724" y3="0.67030749" z3="9.9534504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.87676645" y3="-2.68454298" z3="5.72395231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.10401424" y3="-2.59368704" z3="6.80946081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27261414" y3="-0.46497198" z3="6.03255613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.37468507" y3="0.55699912" z3="5.64702645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.40760604" y3="1.61528291" z3="10.470181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.42224441" y3="1.57025972" z3="10.96699721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.18166941" y3="1.60331454" z3="11.25669839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.47476363" y3="2.58527163" z3="9.94565012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58916857" y3="0.44817436" z3="9.50400889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.54290776" y3="-0.50917115" z3="10.05113872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59443943" y3="0.49826732" z3="9.04554003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52582702" y3="0.42568836" z3="8.39709529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52770243" y3="0.33274979" z3="8.85712271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55846691" y3="1.36897232" z3="7.82410006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7681496" y3="-0.75339471" z3="7.48022611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52217615" y3="-1.92441111" z3="7.90667446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.65137352" y3="-0.61065297" z3="6.8156625">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0672,-3.3751,1.2937;-3.7668,-3.1842,.4614;-3.2916,-4.3809,1.6938;-2.0446,-3.4018,.8724;-3.1966,-2.3138,2.3828;-2.9335,-1.3219,1.9724;-2.464,-2.5253,3.1837;-4.5998,-2.2555,2.986;-4.853,-3.2382,3.4125;-5.3368,-2.0492,2.1893;-4.7552,-1.1927,4.0794;-5.8085,-1.1911,4.4252;-4.543,-.1868,3.6872;-3.892,-1.4653,5.2842;-2.0227,-.7625,6.8412;-1.421,-1.5176,6.3027;-2.286,-1.2418,7.8016;-1.1689,.4794,7.0902;-1.7729,1.247,7.6094;-.8782,.9248,6.1202;.086,.1855,7.9091;.6913,-.5784,7.3845;-.2076,-.2696,8.874;.9493,1.4181,8.1738;.3491,2.1738,8.7117;1.2255,1.8787,7.209;2.2137,1.1082,8.9709;2.8532,.3845,8.4362;2.8127,2.0168,9.1492;1.9664,.6703,9.9535;-3.8768,-2.6845,5.724;-4.104,-2.5937,6.8095;-3.2726,-.465,6.0326;-3.3747,.557,5.647;-5.4076,1.6153,10.4702;-4.4222,1.5703,10.967;-6.1817,1.6033,11.2567;-5.4748,2.5853,9.9457;-5.5892,.4482,9.504;-5.5429,-.5092,10.0511;-6.5944,.4983,9.0455;-4.5258,.4257,8.3971;-3.5277,.3327,8.8571;-4.5585,1.369,7.8241;-4.7681,-.7534,7.4802;-4.5222,-1.9244,7.9067;-5.6514,-.6107,6.8157;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264508347349</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">0.006124283596 0.000947421823 0.032381242177 0.008422691689</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121993498 -0.002031776 0.000156125 0.000337859 0.000443074 0.001102789 0.001214882 0.001315488 0.001597239 0.001720061 0.002077611 0.002878075 0.003271723 0.004403080 0.005092266 0.005729344 0.006137982 0.007476571 0.007692010 0.008793808 0.011633467 0.013964716 0.014530512 0.017226406 0.020735415 0.021513722 0.024224878 0.025315920 0.027281612 0.028420898 0.029352594 0.031705636 0.034015833 0.037879273 0.039213189 0.042262318 0.043251347 0.044020510 0.045936406 0.047269794 0.051656872 0.052198736 0.053573367 0.058759735 0.060571723 0.063442145 0.065910968 0.067588657 0.071082284 0.073456287 0.074365950 0.075071826 0.076264678 0.078277579 0.079140730 0.080607368 0.081373160 0.084074116 0.088717272 0.091131465 0.095630657 0.097555546 0.106496555 0.110529184 0.111161804 0.112057923 0.113236499 0.118046735 0.125534324 0.127815667 0.130359488 0.136049231 0.141197879 0.144175970 0.148157878 0.149228144 0.153544644 0.159921354 0.164372760 0.165481604 0.169224139 0.172578936 0.190929696 0.202457633 0.206149251 0.210384301 0.213568013 0.232537806 0.242635071 0.246190430 0.261703989 0.265969641 0.280999472 0.307851762 0.363637445 0.375672309 0.398325835 0.437919086 0.512447315 0.538038630 0.565547601 0.588724430 0.600338428 0.614970158 0.653001575 0.725668302 0.746928532 0.766934018 0.768270482 0.771964209 0.788184063 0.789912604 0.796752005 0.798875056 0.801373826 0.804637133 0.827899572 0.836229572 0.839989487 0.848101756 0.863542184 0.865430875 0.887809714 0.892632022 0.895971835 0.897342129 0.926085418 0.929031450 0.935602217 0.939231503 0.952584727 0.979665249 1.067280106 1.091182958 1.282352821</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">70</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.04938507" y3="-3.35780079" z3="1.29093456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.75020354" y3="-3.16220427" z3="0.45843301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.26739908" y3="-4.36714513" z3="1.6808344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.02861345" y3="-3.36942262" z3="0.87716949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.19078421" y3="-2.3052414" z3="2.38803242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.93402523" y3="-1.30801534" z3="1.98157803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45938869" y3="-2.51161536" z3="3.19039018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59554023" y3="-2.26177334" z3="2.98810871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.84771402" y3="-3.25084739" z3="3.41415111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.33353781" y3="-2.0594372" z3="2.19008569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.76700026" y3="-1.20688842" z3="4.08489001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.81998952" y3="-1.21852252" z3="4.42854967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.55679473" y3="-0.19517641" z3="3.69097755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90191215" y3="-1.47465425" z3="5.2889483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.02731953" y3="-0.76960779" z3="6.83829758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.42572399" y3="-1.52569464" z3="6.29945213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29119663" y3="-1.24920864" z3="7.80026212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17208567" y3="0.47298983" z3="7.08476945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.77624953" y3="1.24339241" z3="7.60043621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.87823549" y3="0.9157869" z3="6.11316642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.08112109" y3="0.18032419" z3="7.90691504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68590565" y3="-0.58790693" z3="7.38809278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.21589833" y3="-0.26890122" z3="8.87412073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.94599708" y3="1.41324829" z3="8.16699045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34335055" y3="2.17245458" z3="8.70153815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22759909" y3="1.87319945" z3="7.19965494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.20754733" y3="1.10537435" z3="8.96920279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.85023683" y3="0.38073656" z3="8.43478658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80437121" y3="2.01706805" z3="9.1468266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.958636" y3="0.66678802" z3="9.95353752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.88703118" y3="-2.69186538" z3="5.73352533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.11211391" y3="-2.59573267" z3="6.81912544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27829269" y3="-0.4728947" z3="6.03103672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38002224" y3="0.54821783" z3="5.64305978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.39766785" y3="1.62509198" z3="10.46868006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.4103368" y3="1.58077761" z3="10.96165209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.16807732" y3="1.61707988" z3="11.25834048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.46604676" y3="2.59305527" z3="9.94099958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58418171" y3="0.455115" z3="9.50733033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.53691791" y3="-0.50018932" z3="10.05756624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59102023" y3="0.50481449" z3="9.05235935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52472669" y3="0.42789043" z3="8.39682201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52526717" y3="0.33493318" z3="8.85391663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55789568" y3="1.36952857" z3="7.82126953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77160999" y3="-0.75325239" z3="7.48414295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52621194" y3="-1.92336471" z3="7.91348885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.65583165" y3="-0.61116679" z3="6.82090386">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0494,-3.3578,1.2909;-3.7502,-3.1622,.4584;-3.2674,-4.3671,1.6808;-2.0286,-3.3694,.8772;-3.1908,-2.3052,2.388;-2.934,-1.308,1.9816;-2.4594,-2.5116,3.1904;-4.5955,-2.2618,2.9881;-4.8477,-3.2508,3.4142;-5.3335,-2.0594,2.1901;-4.767,-1.2069,4.0849;-5.82,-1.2185,4.4285;-4.5568,-.1952,3.691;-3.9019,-1.4747,5.2889;-2.0273,-.7696,6.8383;-1.4257,-1.5257,6.2995;-2.2912,-1.2492,7.8003;-1.1721,.473,7.0848;-1.7762,1.2434,7.6004;-.8782,.9158,6.1132;.0811,.1803,7.9069;.6859,-.5879,7.3881;-.2159,-.2689,8.8741;.946,1.4132,8.167;.3434,2.1725,8.7015;1.2276,1.8732,7.1997;2.2075,1.1054,8.9692;2.8502,.3807,8.4348;2.8044,2.0171,9.1468;1.9586,.6668,9.9535;-3.887,-2.6919,5.7335;-4.1121,-2.5957,6.8191;-3.2783,-.4729,6.031;-3.38,.5482,5.6431;-5.3977,1.6251,10.4687;-4.4103,1.5808,10.9617;-6.1681,1.6171,11.2583;-5.466,2.5931,9.941;-5.5842,.4551,9.5073;-5.5369,-.5002,10.0576;-6.591,.5048,9.0524;-4.5247,.4279,8.3968;-3.5253,.3349,8.8539;-4.5579,1.3695,7.8213;-4.7716,-.7533,7.4841;-4.5262,-1.9234,7.9135;-5.6558,-.6112,6.8209;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264554152812</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">0.004926836448 0.000797051394 0.024042981184 0.008420959750</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121994749 -0.001454423 0.000154556 0.000337010 0.000443031 0.001129209 0.001215995 0.001320040 0.001607308 0.001724645 0.002106633 0.002884178 0.003283575 0.004405388 0.005116935 0.005733388 0.006208935 0.007476761 0.007704921 0.008977555 0.011634241 0.013970228 0.014541693 0.017229180 0.020738109 0.021520426 0.024278645 0.025339316 0.027289103 0.028436997 0.029434828 0.031732243 0.034016182 0.037888699 0.039362535 0.042264160 0.043315700 0.044027090 0.045937091 0.047282186 0.051658714 0.052224723 0.053583534 0.058790331 0.060598744 0.063458046 0.065913944 0.067590289 0.071096086 0.073478646 0.074436731 0.075073896 0.076265350 0.078281239 0.079161231 0.080760908 0.081382836 0.084124830 0.089144132 0.091154533 0.095635513 0.097613385 0.106593190 0.110529852 0.111188400 0.112057727 0.113311409 0.118122354 0.125584673 0.127827972 0.130359727 0.136049486 0.141204341 0.144180063 0.148270021 0.149303224 0.153545008 0.159931342 0.164410996 0.165514676 0.169251690 0.172578644 0.191221417 0.202458092 0.206270625 0.210387493 0.213641562 0.232540768 0.242872393 0.246460521 0.261707644 0.266098280 0.280999426 0.307887720 0.363959596 0.376070311 0.398352455 0.437951916 0.512880201 0.538052393 0.565549607 0.588843644 0.600398395 0.614979514 0.653007604 0.725669611 0.746929360 0.766972455 0.768288635 0.772100407 0.788739680 0.789915790 0.796826602 0.798939191 0.801502893 0.804729752 0.827901097 0.836282777 0.840050629 0.848103891 0.863749277 0.865438898 0.887870082 0.892982322 0.896153536 0.898139172 0.926355243 0.929035632 0.935684245 0.939295371 0.952592662 0.981815121 1.067288144 1.091277616 1.282397577</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">71</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.03420982" y3="-3.3393331" z3="1.29036772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.72893721" y3="-3.14541507" z3="0.45465775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.24855228" y3="-4.35288905" z3="1.6758363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-2.00876003" y3="-3.34613429" z3="0.8788313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.18733981" y3="-2.29435535" z3="2.39203679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.93479587" y3="-1.29253975" z3="1.9946807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45477833" y3="-2.50412476" z3="3.19458866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59575522" y3="-2.26489917" z3="2.98809741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.83541829" y3="-3.25613004" z3="3.40594381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.33093104" y3="-2.06615098" z3="2.1884865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.77648502" y3="-1.21490192" z3="4.08989431">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58083771" y3="-0.20166255" z3="3.70670716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.90991358" y3="-1.48351353" z3="5.2932212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17545902" y3="0.46564683" z3="7.0789364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07702681" y3="0.17491677" z3="7.90233739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.68300811" y3="-0.59409014" z3="7.38326036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33797561" y3="2.17166816" z3="8.68996775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22376519" y3="1.86334609" z3="7.19175857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19975883" y3="1.10458489" z3="8.96811253">
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                        </atom>
                        <atom elementType="H" id="a28" x3="2.83947655" y3="0.37159287" z3="8.44809201">
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                        </atom>
                        <atom elementType="H" id="a29" x3="2.8007262" y3="2.01396919" z3="9.13965578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94456413" y3="0.68125919" z3="9.95466363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.89577204" y3="-2.70035348" z3="5.73967463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.1190792" y3="-2.60150107" z3="6.82643113">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.39651275" y3="1.59176618" z3="10.95468641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.15300474" y3="1.63105922" z3="11.25927815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.4558501" y3="2.60111156" z3="9.93486246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58674913" y3="0.51090401" z3="9.05958293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5231621" y3="0.42828732" z3="8.39653792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52227422" y3="0.33560437" z3="8.85040635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77417822" y3="-0.75538489" z3="7.48811988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.52966839" y3="-1.92508817" z3="7.92001997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66009789" y3="-0.61368753" z3="6.82722511">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0342,-3.3393,1.2904;-3.7289,-3.1454,.4547;-3.2486,-4.3529,1.6758;-2.0088,-3.3461,.8788;-3.1873,-2.2944,2.392;-2.9348,-1.2925,1.9947;-2.4548,-2.5041,3.1946;-4.5958,-2.2649,2.9881;-4.8354,-3.2561,3.4059;-5.3309,-2.0662,2.1885;-4.7765,-1.2149,4.0899;-5.8303,-1.2382,4.4319;-4.5808,-.2017,3.7067;-3.9099,-1.4835,5.2932;-2.0313,-.7771,6.837;-1.4321,-1.5347,6.2986;-2.2923,-1.2531,7.8001;-1.1755,.4656,7.0789;-1.7792,1.2384,7.5917;-.8816,.9039,6.106;.077,.1749,7.9023;.683,-.5941,7.3833;-.2202,-.2745,8.8707;.9409,1.4097,8.1602;.338,2.1717,8.69;1.2238,1.8633,7.1918;2.1998,1.1046,8.9681;2.8395,.3716,8.4481;2.8007,2.014,9.1397;1.9446,.6813,9.9547;-3.8958,-2.7004,5.7397;-4.1191,-2.6015,6.8264;-3.2837,-.4806,6.0322;-3.3843,.5389,5.6406;-5.386,1.6352,10.4661;-4.3965,1.5918,10.9547;-6.153,1.6311,11.2593;-5.4559,2.6011,9.9349;-5.5782,.4615,9.5106;-5.53,-.4915,10.0647;-6.5867,.5109,9.0596;-4.5232,.4283,8.3965;-3.5223,.3356,8.8504;-4.5571,1.3679,7.8179;-4.7742,-.7554,7.4881;-4.5297,-1.9251,7.92;-5.6601,-.6137,6.8272;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264591583854</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">0.003687957219 0.000720099571 0.028820644017 0.008422393404</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121996078 -0.001330153 0.000155666 0.000336512 0.000442936 0.001144353 0.001230674 0.001337613 0.001607102 0.001745288 0.002186369 0.002883263 0.003305848 0.004431364 0.005143741 0.005747212 0.006253617 0.007482229 0.007706018 0.009182616 0.011637567 0.013971791 0.014549310 0.017233132 0.020742719 0.021554603 0.024385709 0.025373079 0.027289463 0.028476540 0.029572770 0.031789660 0.034018020 0.037913873 0.039461408 0.042266641 0.043352853 0.044055039 0.045941868 0.047282411 0.051661048 0.052253626 0.053586159 0.058863462 0.060599902 0.063460732 0.065913590 0.067591643 0.071107419 0.073526725 0.074544097 0.075078386 0.076267714 0.078283016 0.079178006 0.080794973 0.081397816 0.084143381 0.089434326 0.091158209 0.095660491 0.097615996 0.106630683 0.110531863 0.111195945 0.112071584 0.113367540 0.118251404 0.125626363 0.127827830 0.130364072 0.136049784 0.141205971 0.144185694 0.148306873 0.149335816 0.153553307 0.159935208 0.164423555 0.165564764 0.169295202 0.172590339 0.191436346 0.202504975 0.206321489 0.210389989 0.213645986 0.232545017 0.242878786 0.246542088 0.261719076 0.266154825 0.281002965 0.307894392 0.364214373 0.376530849 0.398389854 0.437974814 0.513267852 0.538060544 0.565628398 0.588933064 0.600582584 0.614997855 0.653098602 0.725691000 0.746929675 0.767043046 0.768343641 0.772356118 0.789124726 0.789926794 0.796881228 0.798975343 0.801614052 0.804749277 0.827901437 0.836477481 0.840051252 0.848135629 0.863941088 0.865445074 0.887877260 0.893099482 0.896185826 0.898851805 0.926458800 0.929039450 0.935776762 0.939504961 0.952612350 0.982999035 1.067310860 1.091376789 1.282403140</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.7158876" y3="-3.1241614" z3="0.45405879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.2276497" y3="-4.33886596" z3="1.66383167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.99341731" y3="-3.31731365" z3="0.8821345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.18021411" y3="-2.28481109" z3="2.3986868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.93680756" y3="-1.27935563" z3="2.00775017">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45105119" y3="-2.4912692" z3="3.20287811">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58997027" y3="-2.26957948" z3="2.98874858">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.82925568" y3="-3.26685741" z3="3.4017873">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.32679109" y3="-2.06879642" z3="2.18808399">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.07163276" y3="0.17134668" z3="7.901742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67632558" y3="-0.6037267" z3="7.39501892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33493104" y3="2.17250843" z3="8.66897956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22808083" y3="1.84727343" z3="7.18085232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.19292141" y3="1.10469817" z3="8.96805718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79184769" y3="2.01602" z3="9.13557514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.93483808" y3="0.68251089" z3="9.95671996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.90815436" y3="-2.70704144" z3="5.74822666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.12757333" y3="-2.60458289" z3="6.83458409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.38944425" y3="0.53074453" z3="5.63846134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.37650179" y3="1.64289143" z3="10.46594365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.38522395" y3="1.60012817" z3="10.95116504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.14077657" y3="1.64124977" z3="11.26204016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.44725779" y3="2.60777233" z3="9.93244367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57282317" y3="0.46669645" z3="9.5135151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52386777" y3="-0.48540701" z3="10.06962162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58279296" y3="0.5157424" z3="9.06542887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52109608" y3="0.42992738" z3="8.39584619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51906615" y3="0.3370996" z3="8.84725074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.5554585" y3="1.36841014" z3="7.81506005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77679224" y3="-0.75576741" z3="7.49145818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53355876" y3="-1.92407268" z3="7.9267915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66399242" y3="-0.61442424" z3="6.83209053">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0182,-3.3218,1.289;-3.7159,-3.1242,.4541;-3.2276,-4.3389,1.6638;-1.9934,-3.3173,.8821;-3.1802,-2.2848,2.3987;-2.9368,-1.2794,2.0078;-2.4511,-2.4913,3.2029;-4.59,-2.2696,2.9887;-4.8293,-3.2669,3.4018;-5.3268,-2.0688,2.1881;-4.7862,-1.2285,4.0941;-5.8401,-1.263,4.4335;-4.5935,-.2103,3.7102;-3.92,-1.4922,5.2976;-2.0362,-.784,6.8359;-1.4386,-1.5446,6.3001;-2.297,-1.2564,7.8012;-1.1779,.4575,7.0715;-1.7811,1.2349,7.5759;-.8802,.8877,6.0966;.0716,.1713,7.9017;.6763,-.6037,7.395;-.23,-.2647,8.8721;.9384,1.4043,8.1516;.3349,2.1725,8.669;1.2281,1.8473,7.1809;2.1929,1.1047,8.9681;2.8373,.3701,8.4497;2.7918,2.016,9.1356;1.9348,.6825,9.9567;-3.9082,-2.707,5.7482;-4.1276,-2.6046,6.8346;-3.2894,-.4886,6.0317;-3.3894,.5307,5.6385;-5.3765,1.6429,10.4659;-4.3852,1.6001,10.9512;-6.1408,1.6412,11.262;-5.4473,2.6078,9.9324;-5.5728,.4667,9.5135;-5.5239,-.4854,10.0696;-6.5828,.5157,9.0654;-4.5211,.4299,8.3958;-3.5191,.3371,8.8473;-4.5555,1.3684,7.8151;-4.7768,-.7558,7.4915;-4.5336,-1.9241,7.9268;-5.664,-.6144,6.8321;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264622507534</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">0.002912835437 0.000731507751 0.029286425524 0.008420444315</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121997744 -0.001452208 0.000159789 0.000336036 0.000444630 0.001145176 0.001243587 0.001487941 0.001606953 0.001762748 0.002253061 0.002891421 0.003433409 0.004458744 0.005157479 0.005769162 0.006257279 0.007501702 0.007704934 0.009308757 0.011648031 0.013971836 0.014549272 0.017239188 0.020745138 0.021627367 0.024459467 0.025388837 0.027291946 0.028514902 0.029670399 0.031847756 0.034027311 0.037919826 0.039576170 0.042268710 0.043366552 0.044068141 0.045945818 0.047288195 0.051663280 0.052276969 0.053587055 0.059060274 0.060602219 0.063470307 0.065924187 0.067592373 0.071110064 0.073616835 0.074587541 0.075149942 0.076272987 0.078283937 0.079207261 0.080796757 0.081410339 0.084144294 0.089624691 0.091160552 0.095694851 0.097650539 0.106638659 0.110533459 0.111196528 0.112109879 0.113408456 0.118379444 0.125662786 0.127839983 0.130367903 0.136050358 0.141206459 0.144194491 0.148317557 0.149352007 0.153574926 0.159960045 0.164422450 0.165592698 0.169333037 0.172603467 0.191630853 0.202637470 0.206420751 0.210393635 0.213655041 0.232557211 0.243150550 0.246790797 0.261745970 0.266184541 0.281002515 0.307903537 0.364435138 0.376877645 0.398434185 0.437986196 0.513473331 0.538064089 0.565752734 0.588987511 0.600934804 0.615024756 0.653393525 0.725796474 0.746929676 0.767106965 0.768402924 0.772612335 0.789688963 0.789973895 0.796931806 0.798981879 0.801879635 0.804760364 0.827901648 0.836684099 0.840119654 0.848297839 0.864119829 0.865447768 0.887878224 0.893139917 0.896187326 0.899395626 0.926474095 0.929048410 0.935822151 0.939607654 0.952660135 0.983712207 1.067310912 1.091448088 1.282405341</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">73</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-3.00253451" y3="-3.30309109" z3="1.28905657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.69406406" y3="-3.11164325" z3="0.45051955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.20275637" y3="-4.32303918" z3="1.66244946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.97620179" y3="-3.28802722" z3="0.88412854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.18045786" y3="-2.27388621" z3="2.40019562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.94204392" y3="-1.26395899" z3="2.01347585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.45006501" y3="-2.47765412" z3="3.20559325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.59127632" y3="-2.2753921" z3="2.98900288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.8152469" y3="-3.2734514" z3="3.39845951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.32465312" y3="-2.08491492" z3="2.18656192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.79602198" y3="-1.23744765" z3="4.09950997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.84983462" y3="-1.28353725" z3="4.43806349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.6155236" y3="-0.21802356" z3="3.72328968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.92747519" y3="-1.50105941" z3="5.30195272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.03946058" y3="-0.79244843" z3="6.83251379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.44321433" y3="-1.55326621" z3="6.29416436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.29876066" y3="-1.26553128" z3="7.79865419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18094692" y3="0.4507204" z3="7.06678709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78502385" y3="1.22946454" z3="7.57103662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88221772" y3="0.88081711" z3="6.09064954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06747339" y3="0.16502861" z3="7.8980315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.67356047" y3="-0.61138283" z3="7.39048775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.23572756" y3="-0.27290614" z3="8.87006398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9330934" y3="1.40079821" z3="8.1464277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32755904" y3="2.17050675" z3="8.66349047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22452775" y3="1.84367407" z3="7.17418933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.185637" y3="1.10261342" z3="8.96645754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.82774801" y3="0.36251985" z3="8.45782354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78646751" y3="2.01407917" z3="9.13179867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92362567" y3="0.68962639" z3="9.95678598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.91601402" y3="-2.71532746" z3="5.75502015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.13519365" y3="-2.60874689" z3="6.8425839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29415962" y3="-0.49623946" z3="6.03166255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39294299" y3="0.52115823" z3="5.63437965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3647483" y3="1.65353418" z3="10.46310931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37194521" y3="1.6101852" z3="10.94505977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.12586214" y3="1.65742772" z3="11.26160368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.43513165" y3="2.61596958" z3="9.92583787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56720943" y3="0.47437932" z3="9.51657131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51844595" y3="-0.47514871" z3="10.07637964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57846293" y3="0.52419381" z3="9.07159278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51924854" y3="0.43102111" z3="8.39616067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.516076" y3="0.33760739" z3="8.84478769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55327299" y3="1.36740333" z3="7.81229963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77951941" y3="-0.75672133" z3="7.49568154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.53747251" y3="-1.92505849" z3="7.93302782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.66796408" y3="-0.61548754" z3="6.83797279">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-3.0025,-3.3031,1.2891;-3.6941,-3.1116,.4505;-3.2028,-4.323,1.6624;-1.9762,-3.288,.8841;-3.1805,-2.2739,2.4002;-2.942,-1.264,2.0135;-2.4501,-2.4777,3.2056;-4.5913,-2.2754,2.989;-4.8152,-3.2735,3.3985;-5.3247,-2.0849,2.1866;-4.796,-1.2374,4.0995;-5.8498,-1.2835,4.4381;-4.6155,-.218,3.7233;-3.9275,-1.5011,5.302;-2.0395,-.7924,6.8325;-1.4432,-1.5533,6.2942;-2.2988,-1.2655,7.7987;-1.1809,.4507,7.0668;-1.785,1.2295,7.571;-.8822,.8808,6.0906;.0675,.165,7.898;.6736,-.6114,7.3905;-.2357,-.2729,8.8701;.9331,1.4008,8.1464;.3276,2.1705,8.6635;1.2245,1.8437,7.1742;2.1856,1.1026,8.9665;2.8277,.3625,8.4578;2.7865,2.0141,9.1318;1.9236,.6896,9.9568;-3.916,-2.7153,5.755;-4.1352,-2.6087,6.8426;-3.2942,-.4962,6.0317;-3.3929,.5212,5.6344;-5.3647,1.6535,10.4631;-4.3719,1.6102,10.9451;-6.1259,1.6574,11.2616;-5.4351,2.616,9.9258;-5.5672,.4744,9.5166;-5.5184,-.4751,10.0764;-6.5785,.5242,9.0716;-4.5192,.431,8.3962;-3.5161,.3376,8.8448;-4.5533,1.3674,7.8123;-4.7795,-.7567,7.4957;-4.5375,-1.9251,7.933;-5.668,-.6155,6.838;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264652688784</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">0.002750726680 0.000697991360 0.024198949284 0.008421761767</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121998879 -0.001376258 0.000163253 0.000335230 0.000444490 0.001147426 0.001245551 0.001605926 0.001662004 0.001783037 0.002270908 0.002907177 0.003646598 0.004474759 0.005159291 0.005784106 0.006267119 0.007529759 0.007711922 0.009336522 0.011656288 0.013973987 0.014564422 0.017243032 0.020747378 0.021720828 0.024510707 0.025399840 0.027306055 0.028541048 0.029718082 0.031880805 0.034039319 0.037922044 0.039662846 0.042269287 0.043366731 0.044067727 0.045946583 0.047335864 0.051664316 0.052281959 0.053588931 0.059361017 0.060605918 0.063524861 0.065943456 0.067601721 0.071111061 0.073664703 0.074600174 0.075310657 0.076281638 0.078291132 0.079270097 0.080797018 0.081413918 0.084148706 0.089783378 0.091173086 0.095725856 0.097864086 0.106644129 0.110534158 0.111196873 0.112155387 0.113445355 0.118475814 0.125680465 0.127874325 0.130368694 0.136055962 0.141206868 0.144205027 0.148324096 0.149361019 0.153602355 0.160025777 0.164431298 0.165597957 0.169343695 0.172605168 0.191702372 0.202784795 0.206491626 0.210400647 0.213668148 0.232584343 0.243685467 0.247377292 0.261761597 0.266188538 0.281004840 0.307941426 0.364570923 0.377029630 0.398452433 0.437989574 0.513493985 0.538064240 0.565815104 0.589007928 0.601337183 0.615052957 0.654055598 0.726157077 0.746929810 0.767138147 0.768420684 0.772707390 0.789898571 0.790525547 0.796954119 0.798985441 0.802027463 0.804761230 0.827902588 0.836746719 0.840315833 0.848573093 0.864201889 0.865448082 0.887886700 0.893141257 0.896187985 0.899932400 0.926477445 0.929066362 0.935845627 0.939788890 0.952774524 0.984223930 1.067311755 1.091490616 1.282411653</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">74</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.98756862" y3="-3.28604436" z3="1.28738346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.68185728" y3="-3.0874443" z3="0.44973145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.18655031" y3="-4.31058954" z3="1.64963215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.95854655" y3="-3.26475719" z3="0.88846705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.17164522" y3="-2.26311864" z3="2.40743469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.94192967" y3="-1.24958157" z3="2.02980177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44178187" y3="-2.46823758" z3="3.21277123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5853513" y3="-2.27705627" z3="2.98975171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.80993699" y3="-3.2819897" z3="3.39301742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.32131612" y3="-2.08260004" z3="2.18683487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.80527798" y3="-1.24960845" z3="4.10324789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.85940775" y3="-1.30652907" z3="4.43808129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.62930874" y3="-0.22550868" z3="3.73014182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.93710741" y3="-1.51048726" z3="5.30594288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0443909" y3="-0.79896282" z3="6.83270493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.45009555" y3="-1.56279931" z3="6.29809562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3019932" y3="-1.26589508" z3="7.80083103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18424931" y3="0.44277006" z3="7.05967059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.78723393" y3="1.22570748" z3="7.55602229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88376954" y3="0.86386291" z3="6.08194064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.06218535" y3="0.16138815" z3="7.89573851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66773745" y3="-0.61892912" z3="7.3960898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.24274452" y3="-0.26731185" z3="8.86927686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92941844" y3="1.39595559" z3="8.13712502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32423473" y3="2.17158709" z3="8.64147569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2257668" y3="1.82618975" z3="7.16313278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17730181" y3="1.10358823" z3="8.96659448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.82157815" y3="0.35835514" z3="8.4664296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77943752" y3="2.01397633" z3="9.12501454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90960903" y3="0.69960571" z3="9.95907474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.92708101" y3="-2.72319575" z3="5.76246052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.14191212" y3="-2.613982" z3="6.84982983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30023291" y3="-0.50482229" z3="6.03229135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.39859156" y3="0.51260216" z3="5.63358426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.3538638" y3="1.66163441" z3="10.46161536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.35934763" y3="1.61826774" z3="10.93996134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.1123768" y3="1.66902981" z3="11.26299847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.42457005" y3="2.62282712" z3="9.92161985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56157785" y3="0.47951637" z3="9.51939201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51256086" y3="-0.46854759" z3="10.08205819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57427992" y3="0.52965969" z3="9.07783259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5172754" y3="0.43094608" z3="8.39566741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51304148" y3="0.33738865" z3="8.84186354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55155923" y3="1.36589683" z3="7.80935415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78187177" y3="-0.75907064" z3="7.49937925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54053509" y3="-1.92615925" z3="7.93985664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67201308" y3="-0.61818967" z3="6.8441303">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9876,-3.286,1.2874;-3.6819,-3.0874,.4497;-3.1866,-4.3106,1.6496;-1.9585,-3.2648,.8885;-3.1716,-2.2631,2.4074;-2.9419,-1.2496,2.0298;-2.4418,-2.4682,3.2128;-4.5854,-2.2771,2.9898;-4.8099,-3.282,3.393;-5.3213,-2.0826,2.1868;-4.8053,-1.2496,4.1032;-5.8594,-1.3065,4.4381;-4.6293,-.2255,3.7301;-3.9371,-1.5105,5.3059;-2.0444,-.799,6.8327;-1.4501,-1.5628,6.2981;-2.302,-1.2659,7.8008;-1.1842,.4428,7.0597;-1.7872,1.2257,7.556;-.8838,.8639,6.0819;.0622,.1614,7.8957;.6677,-.6189,7.3961;-.2427,-.2673,8.8693;.9294,1.396,8.1371;.3242,2.1716,8.6415;1.2258,1.8262,7.1631;2.1773,1.1036,8.9666;2.8216,.3584,8.4664;2.7794,2.014,9.125;1.9096,.6996,9.9591;-3.9271,-2.7232,5.7625;-4.1419,-2.614,6.8498;-3.3002,-.5048,6.0323;-3.3986,.5126,5.6336;-5.3539,1.6616,10.4616;-4.3593,1.6183,10.94;-6.1124,1.669,11.263;-5.4246,2.6228,9.9216;-5.5616,.4795,9.5194;-5.5126,-.4685,10.0821;-6.5743,.5297,9.0778;-4.5173,.4309,8.3957;-3.513,.3374,8.8419;-4.5516,1.3659,7.8094;-4.7819,-.7591,7.4994;-4.5405,-1.9262,7.9399;-5.672,-.6182,6.8441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264686395961</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">0.002771552684 0.000606459683 0.033947068497 0.008420245508</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.121999569 -0.001028482 0.000163575 0.000336668 0.000444533 0.001150892 0.001247224 0.001605844 0.001762745 0.001817508 0.002270596 0.002921783 0.003794643 0.004477405 0.005159949 0.005782215 0.006314091 0.007537899 0.007741330 0.009335281 0.011657227 0.013976883 0.014613471 0.017245125 0.020749488 0.021797762 0.024535238 0.025400394 0.027328072 0.028551028 0.029717459 0.031894601 0.034045877 0.037953911 0.039699807 0.042269404 0.043369062 0.044075791 0.045948053 0.047391149 0.051665246 0.052281861 0.053590238 0.059543089 0.060613395 0.063602588 0.065961599 0.067623964 0.071117445 0.073696395 0.074615237 0.075466712 0.076286441 0.078306144 0.079348137 0.080800292 0.081416595 0.084165648 0.089860336 0.091179434 0.095739253 0.098215285 0.106648890 0.110534980 0.111197883 0.112186109 0.113477901 0.118511618 0.125696569 0.127919083 0.130370652 0.136071126 0.141207868 0.144214227 0.148335581 0.149375371 0.153620213 0.160089291 0.164444242 0.165597999 0.169344768 0.172606605 0.191730127 0.202860571 0.206548899 0.210401434 0.213680660 0.232611970 0.243894887 0.248401299 0.261764063 0.266189478 0.281021667 0.307948036 0.364635789 0.377075608 0.398456630 0.437996116 0.513501404 0.538064492 0.565854070 0.589019178 0.601735136 0.615076714 0.654769941 0.726498850 0.746930454 0.767141522 0.768420873 0.772706631 0.789921965 0.791353800 0.796958797 0.798987321 0.802090907 0.804768361 0.827903452 0.836753088 0.840540079 0.848832560 0.864239462 0.865448167 0.887892249 0.893143005 0.896188102 0.900391871 0.926480733 0.929102728 0.935856750 0.939889482 0.952884499 0.984528767 1.067318004 1.091498813 1.282413421</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">75</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.97089664" y3="-3.26690424" z3="1.28901973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.66075108" y3="-3.07717262" z3="0.44845898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.15774382" y3="-4.29360915" z3="1.64937422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.9430826" y3="-3.23081012" z3="0.89095832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.17157981" y3="-2.25349989" z3="2.41062812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.94765573" y3="-1.23559962" z3="2.03662576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.44342776" y3="-2.45347449" z3="3.2181845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58615679" y3="-2.28364009" z3="2.98989333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.79714231" y3="-3.2897244" z3="3.38733979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.31848097" y3="-2.09531669" z3="2.1849865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.81524312" y3="-1.25984309" z3="4.10838408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.86928389" y3="-1.32751701" z3="4.44242467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.64946372" y3="-0.23422379" z3="3.74000722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.94581064" y3="-1.51881768" z3="5.31051858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.04849196" y3="-0.80749016" z3="6.8295371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.45576184" y3="-1.57253349" z3="6.29369457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30588798" y3="-1.27491024" z3="7.79903698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18674066" y3="0.43474253" z3="7.05346719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7902558" y3="1.22069657" z3="7.54560739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88302996" y3="0.85225118" z3="6.07405137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05745779" y3="0.15589347" z3="7.89364403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.66312139" y3="-0.62833214" z3="7.40024882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25137484" y3="-0.26699906" z3="8.86908585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92536041" y3="1.3916412" z3="8.13122975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31812298" y3="2.17000468" z3="8.63202557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22586277" y3="1.81979437" z3="7.15545671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1706795" y3="1.10200118" z3="8.96492667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.81608725" y3="0.3544274" z3="8.46900405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77163615" y3="2.01480255" z3="9.12220582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90066632" y3="0.70122633" z3="9.95885509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.93761804" y3="-2.73031036" z3="5.77020255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15066953" y3="-2.61685827" z3="6.85803415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30531083" y3="-0.51237726" z3="6.03154837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40229807" y3="0.50303789" z3="5.62887977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.34279929" y3="1.67052835" z3="10.4606161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.34694875" y3="1.62613431" z3="10.93618535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.09881184" y3="1.68159274" z3="11.26432283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.41289962" y3="2.63057049" z3="9.91850781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55588316" y3="0.48661073" z3="9.52162735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5074442" y3="-0.46034176" z3="10.08633579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56968768" y3="0.53788803" z3="9.08263424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51477474" y3="0.43303672" z3="8.39502705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50953921" y3="0.33849486" z3="8.8387016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54864949" y3="1.36637264" z3="7.80614458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78441258" y3="-0.75882702" z3="7.50280056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54469188" y3="-1.92529005" z3="7.94596894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.67577775" y3="-0.61798827" z3="6.84893405">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9709,-3.2669,1.289;-3.6608,-3.0772,.4485;-3.1577,-4.2936,1.6494;-1.9431,-3.2308,.891;-3.1716,-2.2535,2.4106;-2.9477,-1.2356,2.0366;-2.4434,-2.4535,3.2182;-4.5862,-2.2836,2.9899;-4.7971,-3.2897,3.3873;-5.3185,-2.0953,2.185;-4.8152,-1.2598,4.1084;-5.8693,-1.3275,4.4424;-4.6495,-.2342,3.74;-3.9458,-1.5188,5.3105;-2.0485,-.8075,6.8295;-1.4558,-1.5725,6.2937;-2.3059,-1.2749,7.799;-1.1867,.4347,7.0535;-1.7903,1.2207,7.5456;-.883,.8523,6.0741;.0575,.1559,7.8936;.6631,-.6283,7.4002;-.2514,-.267,8.8691;.9254,1.3916,8.1312;.3181,2.17,8.632;1.2259,1.8198,7.1555;2.1707,1.102,8.9649;2.8161,.3544,8.469;2.7716,2.0148,9.1222;1.9007,.7012,9.9589;-3.9376,-2.7303,5.7702;-4.1507,-2.6169,6.858;-3.3053,-.5124,6.0315;-3.4023,.503,5.6289;-5.3428,1.6705,10.4606;-4.3469,1.6261,10.9362;-6.0988,1.6816,11.2643;-5.4129,2.6306,9.9185;-5.5559,.4866,9.5216;-5.5074,-.4603,10.0863;-6.5697,.5379,9.0826;-4.5148,.433,8.395;-3.5095,.3385,8.8387;-4.5486,1.3664,7.8061;-4.7844,-.7588,7.5028;-4.5447,-1.9253,7.946;-5.6758,-.618,6.8489;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264719837480</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">0.002281283269 0.000501858518 0.025213858388 0.008423247720</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122001141 -0.000676988 0.000164866 0.000338914 0.000446460 0.001156983 0.001258344 0.001606656 0.001790807 0.001844513 0.002281259 0.002929036 0.003844470 0.004477622 0.005165727 0.005798052 0.006341312 0.007538486 0.007774718 0.009352372 0.011659172 0.013977290 0.014658526 0.017247515 0.020751325 0.021835582 0.024564617 0.025402031 0.027350821 0.028556718 0.029717767 0.031917176 0.034046622 0.038007963 0.039706200 0.042271489 0.043379985 0.044087237 0.045949455 0.047416949 0.051667124 0.052291876 0.053591049 0.059588146 0.060616499 0.063644029 0.065966060 0.067648538 0.071123309 0.073706722 0.074625667 0.075547891 0.076289147 0.078328284 0.079408795 0.080812774 0.081418342 0.084199827 0.089909722 0.091180555 0.095741858 0.098544314 0.106650998 0.110537113 0.111200206 0.112193969 0.113499210 0.118519316 0.125703397 0.127925283 0.130374070 0.136081839 0.141209995 0.144218866 0.148354659 0.149400044 0.153632465 0.160126928 0.164448326 0.165602138 0.169353877 0.172617200 0.191735485 0.202880851 0.206551183 0.210402004 0.213702434 0.232631899 0.243926913 0.249117964 0.261786312 0.266202405 0.281043041 0.307968817 0.364646661 0.377078703 0.398458677 0.438011660 0.513561301 0.538065495 0.565875141 0.589025290 0.601996305 0.615091754 0.655312000 0.726706571 0.746930572 0.767142452 0.768422895 0.772786802 0.789933214 0.791960369 0.796959475 0.798990483 0.802101355 0.804804459 0.827903769 0.836850225 0.840679802 0.848950128 0.864254969 0.865449673 0.887896346 0.893155507 0.896189693 0.900759139 0.926481356 0.929135615 0.935861051 0.940002926 0.952997042 0.984695737 1.067319936 1.091499926 1.282417096</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">76</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.95507606" y3="-3.24887781" z3="1.28804862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.64624405" y3="-3.05401949" z3="0.44736697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.13833575" y3="-4.2800735" z3="1.63898907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.92414955" y3="-3.20559626" z3="0.89620745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.16499857" y3="-2.24078747" z3="2.41627279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.95138927" y3="-1.2198621" z3="2.04899233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43632539" y3="-2.43924059" z3="3.22439456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58045039" y3="-2.28681196" z3="2.99105467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.7876447" y3="-3.2981552" z3="3.38582997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.31441869" y3="-2.10153283" z3="2.18533924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.82411945" y3="-1.2718016" z3="4.11262854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.87754555" y3="-1.35162191" z3="4.44322258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.66507053" y3="-0.2425857" z3="3.74789296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95429927" y3="-1.52807933" z3="5.31478114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.05304842" y3="-0.81410138" z3="6.82885904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.46217125" y3="-1.58134152" z3="6.29477669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30781882" y3="-1.27669594" z3="7.80002048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1904577" y3="0.42812388" z3="7.04777942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79344355" y3="1.21643081" z3="7.53709671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88641432" y3="0.84175912" z3="6.06700965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.05265125" y3="0.15118723" z3="7.88988839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65835123" y3="-0.63538074" z3="7.39873541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.25703113" y3="-0.26903771" z3="8.86689801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92164568" y3="1.38679694" z3="8.12199888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31503601" y3="2.17020063" z3="8.6134004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22543646" y3="1.80466217" z3="7.1444867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16323012" y3="1.1011472" z3="8.96332507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.80717259" y3="0.34644302" z3="8.47899439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76788092" y3="2.01147845" z3="9.11380744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88728185" y3="0.71249775" z3="9.95943415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.94603128" y3="-2.73854552" z3="5.77742034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.15752006" y3="-2.62210501" z3="6.86562187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31139913" y3="-0.52034593" z3="6.03272902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.40819222" y3="0.49497762" z3="5.62840502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.33222464" y3="1.67959202" z3="10.45797768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.33509546" y3="1.6339132" z3="10.93068426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.08554664" y3="1.69671338" z3="11.26360763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.40097658" y3="2.63721696" z3="9.91203221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5517188" y3="0.49286542" z3="9.52480187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50396215" y3="-0.45164097" z3="10.09308058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56666861" y3="0.54542368" z3="9.08874592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51399673" y3="0.43272472" z3="8.3957959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50788272" y3="0.33769935" z3="8.83738439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54731563" y3="1.36434503" z3="7.80422499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78774237" y3="-0.76114776" z3="7.50722587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.54906397" y3="-1.92716121" z3="7.95278785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6803807" y3="-0.62031189" z3="6.85529472">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9551,-3.2489,1.288;-3.6462,-3.054,.4474;-3.1383,-4.2801,1.639;-1.9241,-3.2056,.8962;-3.165,-2.2408,2.4163;-2.9514,-1.2199,2.049;-2.4363,-2.4392,3.2244;-4.5805,-2.2868,2.9911;-4.7876,-3.2982,3.3858;-5.3144,-2.1015,2.1853;-4.8241,-1.2718,4.1126;-5.8775,-1.3516,4.4432;-4.6651,-.2426,3.7479;-3.9543,-1.5281,5.3148;-2.053,-.8141,6.8289;-1.4622,-1.5813,6.2948;-2.3078,-1.2767,7.8;-1.1905,.4281,7.0478;-1.7934,1.2164,7.5371;-.8864,.8418,6.067;.0527,.1512,7.8899;.6584,-.6354,7.3987;-.257,-.269,8.8669;.9216,1.3868,8.122;.315,2.1702,8.6134;1.2254,1.8047,7.1445;2.1632,1.1011,8.9633;2.8072,.3464,8.479;2.7679,2.0115,9.1138;1.8873,.7125,9.9594;-3.946,-2.7385,5.7774;-4.1575,-2.6221,6.8656;-3.3114,-.5203,6.0327;-3.4082,.495,5.6284;-5.3322,1.6796,10.458;-4.3351,1.6339,10.9307;-6.0855,1.6967,11.2636;-5.401,2.6372,9.912;-5.5517,.4929,9.5248;-5.504,-.4516,10.0931;-6.5667,.5454,9.0887;-4.514,.4327,8.3958;-3.5079,.3377,8.8374;-4.5473,1.3643,7.8042;-4.7877,-.7611,7.5072;-4.5491,-1.9272,7.9528;-5.6804,-.6203,6.8553;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264748607582</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">0.001829110962 0.000428438064 0.033527372866 0.008419577802</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122002384 -0.000514547 0.000165009 0.000340004 0.000447511 0.001162864 0.001267288 0.001607671 0.001826813 0.001852117 0.002309156 0.002934577 0.003851798 0.004477592 0.005174259 0.005850847 0.006359038 0.007542419 0.007797495 0.009381292 0.011666378 0.013977292 0.014690930 0.017250356 0.020754144 0.021857361 0.024603108 0.025406419 0.027373125 0.028562136 0.029718186 0.031972990 0.034046653 0.038067985 0.039706980 0.042277076 0.043398693 0.044092996 0.045950012 0.047417968 0.051668825 0.052318305 0.053591908 0.059587378 0.060617566 0.063652686 0.065965650 0.067662608 0.071123856 0.073725087 0.074634386 0.075579163 0.076289799 0.078343950 0.079436825 0.080830422 0.081422486 0.084238677 0.089931583 0.091180768 0.095743841 0.098723679 0.106651034 0.110542241 0.111203987 0.112193938 0.113517687 0.118519394 0.125720230 0.127925171 0.130382535 0.136088048 0.141214329 0.144221443 0.148374850 0.149429173 0.153640409 0.160137637 0.164448546 0.165607214 0.169370316 0.172631953 0.191743394 0.202881677 0.206551396 0.210403260 0.213734325 0.232639488 0.243942111 0.249489415 0.261829383 0.266213145 0.281071115 0.307975619 0.364647372 0.377081390 0.398463960 0.438079284 0.513610143 0.538066159 0.565910095 0.589033624 0.602192570 0.615105782 0.655660005 0.726753615 0.746930581 0.767152037 0.768425183 0.772967867 0.789942897 0.792341218 0.796966910 0.799006539 0.802162736 0.804849117 0.827903781 0.836940778 0.840725305 0.848970609 0.864287886 0.865458716 0.887896826 0.893169750 0.896197889 0.901043440 0.926496278 0.929151348 0.935864106 0.940052960 0.953069112 0.984779602 1.067324220 1.091500693 1.282433648</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">77</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.93871695" y3="-3.2291638" z3="1.28942461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.62713478" y3="-3.04030188" z3="0.44698466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.11131937" y3="-4.26334858" z3="1.63632983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.90839701" y3="-3.17206889" z3="0.89881601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.16238352" y3="-2.23213987" z3="2.42194796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.95287605" y3="-1.20604647" z3="2.06257858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.43425486" y3="-2.43092562" z3="3.23090665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.58077832" y3="-2.29135514" z3="2.99160807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.77814901" y3="-3.30534366" z3="3.37793354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.31224233" y3="-2.10692924" z3="2.18426577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.83440235" y3="-1.2826036" z3="4.1176153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a12" x3="-5.88854272" y3="-1.37213435" z3="4.44637629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68431179" y3="-0.25096522" z3="3.75858953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96349048" y3="-1.53724864" z3="5.31941856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31310915" y3="-1.28320099" z3="7.80008389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19295332" y3="0.41939509" z3="7.04080534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.79537804" y3="1.2123219" z3="7.52172681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88540636" y3="0.8244464" z3="6.05821292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.04761255" y3="0.14649014" z3="7.88832555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.65251449" y3="-0.64522563" z3="7.40684628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2654923" y3="-0.26294867" z3="8.86729601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91797626" y3="1.3821658" z3="8.11482844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31006202" y3="2.16897041" z3="8.60094066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22615726" y3="1.79616692" z3="7.13561997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15648" y3="1.10018094" z3="8.96114108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.80330872" y3="0.34372405" z3="8.48005895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87803004" y3="0.71447815" z3="9.95861325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.95739002" y3="-2.7459723" z3="5.78588056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.16520452" y3="-2.6254392" z3="6.87389372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31669359" y3="-0.52859845" z3="6.03196659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.41214932" y3="0.48466726" z3="5.62366303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.32166301" y3="1.68754209" z3="10.45742184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.32319447" y3="1.64086243" z3="10.92718398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.07297348" y3="1.70634278" z3="11.26572421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.39034732" y3="2.64535295" z3="9.91073034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54598388" y3="0.49945755" z3="9.5260188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49879507" y3="-0.44471307" z3="10.09565831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56205812" y3="0.5533027" z3="9.09271235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51147486" y3="0.4348107" z3="8.39399333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.5043727" y3="0.33905575" z3="8.83307199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54484741" y3="1.36481961" z3="7.79987165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78998474" y3="-0.76126704" z3="7.51013556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55223835" y3="-1.92595229" z3="7.95909531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.68413051" y3="-0.62095365" z3="6.86019915">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9387,-3.2292,1.2894;-3.6271,-3.0403,.447;-3.1113,-4.2633,1.6363;-1.9084,-3.1721,.8988;-3.1624,-2.2321,2.4219;-2.9529,-1.206,2.0626;-2.4343,-2.4309,3.2309;-4.5808,-2.2914,2.9916;-4.7781,-3.3053,3.3779;-5.3122,-2.1069,2.1843;-4.8344,-1.2826,4.1176;-5.8885,-1.3721,4.4464;-4.6843,-.251,3.7586;-3.9635,-1.5372,5.3194;-2.0578,-.822,6.8273;-1.4684,-1.5913,6.294;-2.3131,-1.2832,7.8001;-1.193,.4194,7.0408;-1.7954,1.2123,7.5217;-.8854,.8244,6.0582;.0476,.1465,7.8883;.6525,-.6452,7.4068;-.2655,-.2629,8.8673;.918,1.3822,8.1148;.3101,2.169,8.6009;1.2262,1.7962,7.1356;2.1565,1.1002,8.9611;2.8033,.3437,8.4801;2.7594,2.0129,9.1095;1.878,.7145,9.9586;-3.9574,-2.746,5.7859;-4.1652,-2.6254,6.8739;-3.3167,-.5286,6.032;-3.4121,.4847,5.6237;-5.3217,1.6875,10.4574;-4.3232,1.6409,10.9272;-6.073,1.7063,11.2657;-5.3903,2.6454,9.9107;-5.546,.4995,9.526;-5.4988,-.4447,10.0957;-6.5621,.5533,9.0927;-4.5115,.4348,8.394;-3.5044,.3391,8.8331;-4.5448,1.3648,7.7999;-4.79,-.7613,7.5101;-4.5522,-1.926,7.9591;-5.6841,-.621,6.8602;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264773424903</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">0.001646119414 0.000402085780 0.028232974436 0.008419899744</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122003551 -0.000504885 0.000167989 0.000341293 0.000447775 0.001166590 0.001279068 0.001607902 0.001851418 0.001894455 0.002337301 0.002935655 0.003851563 0.004477774 0.005183702 0.005936549 0.006361338 0.007547935 0.007807628 0.009409699 0.011674005 0.013978112 0.014704267 0.017252700 0.020757735 0.021868363 0.024667081 0.025411497 0.027399210 0.028573091 0.029721758 0.032110965 0.034046788 0.038123783 0.039710447 0.042285756 0.043423602 0.044093105 0.045954595 0.047425167 0.051670328 0.052349868 0.053592742 0.059591637 0.060620259 0.063653010 0.065967422 0.067670699 0.071123925 0.073751475 0.074651151 0.075591649 0.076290690 0.078357044 0.079447402 0.080846881 0.081429172 0.084265880 0.089949384 0.091181571 0.095744821 0.098803170 0.106652136 0.110550343 0.111207384 0.112195484 0.113528740 0.118519409 0.125732687 0.127947313 0.130383718 0.136088345 0.141217896 0.144222831 0.148390126 0.149458099 0.153649283 0.160141861 0.164448661 0.165612983 0.169394983 0.172650962 0.191752441 0.202882434 0.206565949 0.210404139 0.213741188 0.232643311 0.243979363 0.249606315 0.261878237 0.266234952 0.281087492 0.308016373 0.364647767 0.377085298 0.398475622 0.438213631 0.513648855 0.538066835 0.565956061 0.589037883 0.602350392 0.615120683 0.655961762 0.726765856 0.746930733 0.767161996 0.768425649 0.773199307 0.789949895 0.792596771 0.796977761 0.799026486 0.802289525 0.804923329 0.827904057 0.836959884 0.840727975 0.848971429 0.864350465 0.865482467 0.887897316 0.893182287 0.896206380 0.901212977 0.926519921 0.929155608 0.935866190 0.940093147 0.953104752 0.984836108 1.067324847 1.091502429 1.282453931</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30820894" y3="2.16851693" z3="8.58485772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22553153" y3="1.78177134" z3="7.12562957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17342531" y3="-2.62938316" z3="6.88150517">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54268799" y3="0.50571852" z3="9.52921844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4962579" y3="-0.43623411" z3="10.10184146">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51124846" y3="0.43527302" z3="8.39503004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.55812861" y3="-1.9268148" z3="7.9654619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6888973" y3="-0.62157725" z3="6.86533213">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9213,-3.2115,1.2909;-3.61,-3.0225,.4474;-3.0865,-4.249,1.6312;-1.8898,-3.1438,.9058;-3.158,-2.2185,2.4266;-2.9617,-1.1907,2.0683;-2.4322,-2.408,3.2381;-4.5748,-2.2965,2.9928;-4.765,-3.3142,3.3781;-5.3073,-2.1183,2.1843;-4.8428,-1.2945,4.1217;-5.8952,-1.3973,4.4478;-4.701,-.2603,3.7646;-3.972,-1.5452,5.3237;-2.0624,-.8286,6.8258;-1.4753,-1.6002,6.2939;-2.3151,-1.2854,7.8003;-1.1965,.4132,7.0356;-1.7989,1.2077,7.516;-.8881,.8175,6.0518;.043,.1414,7.8847;.648,-.6523,7.4042;-.2721,-.2677,8.8652;.915,1.3771,8.1066;.3082,2.1685,8.5849;1.2255,1.7818,7.1256;2.1511,1.0978,8.9579;2.7947,.3348,8.4863;2.7578,2.0082,9.1001;1.8687,.7224,9.9574;-3.9659,-2.753,5.793;-4.1734,-2.6294,6.8815;-3.3228,-.5354,6.0329;-3.418,.4778,5.6229;-5.3123,1.696,10.4552;-4.3128,1.6477,10.9226;-6.061,1.7212,11.2648;-5.3792,2.651,9.9047;-5.5427,.5057,9.5292;-5.4963,-.4362,10.1018;-6.5597,.561,9.0984;-4.5112,.4353,8.395;-3.5033,.3387,8.8321;-4.5439,1.3639,7.7986;-4.794,-.7624,7.5142;-4.5581,-1.9268,7.9655;-5.6889,-.6216,6.8653;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264795853148</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
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               <array dataType="xsd:double" dictRef="g:value" size="4">0.001689906578 0.000393365636 0.033380855929 0.008420778371</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122004248 -0.000532107 0.000168066 0.000340838 0.000447843 0.001168093 0.001278093 0.001608296 0.001856394 0.001964393 0.002356248 0.002935599 0.003860064 0.004479420 0.005190683 0.006034696 0.006368159 0.007555229 0.007808286 0.009426786 0.011677726 0.013979360 0.014709664 0.017254481 0.020761922 0.021874803 0.024736320 0.025416650 0.027424621 0.028589533 0.029731925 0.032343768 0.034046852 0.038180197 0.039716788 0.042296591 0.043454699 0.044094589 0.045970728 0.047468804 0.051671558 0.052382406 0.053595226 0.059601641 0.060623612 0.063657810 0.065975473 0.067673303 0.071125660 0.073811131 0.074689000 0.075603750 0.076291641 0.078364695 0.079449104 0.080855382 0.081436946 0.084284120 0.089957315 0.091181891 0.095751439 0.098810231 0.106655089 0.110559319 0.111210261 0.112200496 0.113540515 0.118519897 0.125763606 0.127989730 0.130386050 0.136088481 0.141220856 0.144224006 0.148397805 0.149475363 0.153657928 0.160150519 0.164449674 0.165618422 0.169416268 0.172669470 0.191770725 0.202887605 0.206575589 0.210404989 0.213747377 0.232644927 0.244044767 0.249661498 0.261910852 0.266243812 0.281099227 0.308065056 0.364648252 0.377094480 0.398483866 0.438449074 0.513670082 0.538067520 0.566036564 0.589041442 0.602530452 0.615140802 0.656288953 0.726766497 0.746931117 0.767173004 0.768429487 0.773439094 0.789955095 0.792836181 0.796989242 0.799063034 0.802374669 0.804984096 0.827904401 0.836972996 0.840742958 0.848986026 0.864454602 0.865523721 0.887897986 0.893190414 0.896213358 0.901280260 0.926546808 0.929155874 0.935868016 0.940105215 0.953116924 0.984875220 1.067326013 1.091508615 1.282466691</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.90544723" y3="-3.19022384" z3="1.29112003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.59314196" y3="-3.00392256" z3="0.44688969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.06116198" y3="-4.23144191" z3="1.62498842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.87331202" y3="-3.11045506" z3="0.90780821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.15333066" y3="-2.209671" z3="2.43338761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.96037136" y3="-1.17613101" z3="2.08752983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.42430291" y3="-2.40490819" z3="3.24388977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.57389669" y3="-2.30020282" z3="2.99430235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.75507251" y3="-3.32092194" z3="3.3722429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.30418911" y3="-2.1238448" z3="2.18427445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.85243997" y3="-1.30560373" z3="4.1271611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.90580629" y3="-1.41803029" z3="4.45063888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.71900141" y3="-0.26862759" z3="3.77630628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98012212" y3="-1.55468599" z3="5.32891355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.06770522" y3="-0.83504734" z3="6.82602373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.48157626" y3="-1.60847294" z3="6.29489721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32112816" y3="-1.29047431" z3="7.80210001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19984473" y3="0.40585039" z3="7.02975729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80053889" y3="1.20478395" z3="7.50286116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.8902355" y3="0.80124271" z3="6.04404358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03839633" y3="0.13670051" z3="7.88151723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.64117308" y3="-0.66211594" z3="7.40901578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.27740766" y3="-0.26162609" z3="8.86408927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91249833" y3="1.37151733" z3="8.09692558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30514398" y3="2.16653938" z3="8.57007272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2274131" y3="1.77212278" z3="7.11430344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14526556" y3="1.0955113" z3="8.95391808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.79097787" y3="0.32949172" z3="8.48745813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75212083" y3="2.00700476" z3="9.09333581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85915379" y3="0.72534127" z3="9.95493599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.97477676" y3="-2.76088558" z3="5.801938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.17947971" y3="-2.63328888" z3="6.89020213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32861924" y3="-0.54332828" z3="6.03336713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42314021" y3="0.46784894" z3="5.61960985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30372992" y3="1.70456213" z3="10.45347969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.30314432" y3="1.65538492" z3="10.91848756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.05072609" y3="1.73236077" z3="11.2652895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37009193" y3="2.65924229" z3="9.9013341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53890405" y3="0.51228602" z3="9.53050217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49311309" y3="-0.42853663" z3="10.10544917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55694855" y3="0.56856206" z3="9.10220263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51045367" y3="0.43655543" z3="8.39390733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50167673" y3="0.3396167" z3="8.82887211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54303853" y3="1.36319802" z3="7.79462865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79707291" y3="-0.76346224" z3="7.517908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56114408" y3="-1.92671198" z3="7.97224916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.6935345" y3="-0.62376518" z3="6.87121657">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.9054,-3.1902,1.2911;-3.5931,-3.0039,.4469;-3.0612,-4.2314,1.625;-1.8733,-3.1105,.9078;-3.1533,-2.2097,2.4334;-2.9604,-1.1761,2.0875;-2.4243,-2.4049,3.2439;-4.5739,-2.3002,2.9943;-4.7551,-3.3209,3.3722;-5.3042,-2.1238,2.1843;-4.8524,-1.3056,4.1272;-5.9058,-1.418,4.4506;-4.719,-.2686,3.7763;-3.9801,-1.5547,5.3289;-2.0677,-.835,6.826;-1.4816,-1.6085,6.2949;-2.3211,-1.2905,7.8021;-1.1998,.4059,7.0298;-1.8005,1.2048,7.5029;-.8902,.8012,6.044;.0384,.1367,7.8815;.6412,-.6621,7.409;-.2774,-.2616,8.8641;.9125,1.3715,8.0969;.3051,2.1665,8.5701;1.2274,1.7721,7.1143;2.1453,1.0955,8.9539;2.791,.3295,8.4875;2.7521,2.007,9.0933;1.8592,.7253,9.9549;-3.9748,-2.7609,5.8019;-4.1795,-2.6333,6.8902;-3.3286,-.5433,6.0334;-3.4231,.4678,5.6196;-5.3037,1.7046,10.4535;-4.3031,1.6554,10.9185;-6.0507,1.7324,11.2653;-5.3701,2.6592,9.9013;-5.5389,.5123,9.5305;-5.4931,-.4285,10.1054;-6.5569,.5686,9.1022;-4.5105,.4366,8.3939;-3.5017,.3396,8.8289;-4.543,1.3632,7.7946;-4.7971,-.7635,7.5179;-4.5611,-1.9267,7.9722;-5.6935,-.6238,6.8712;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264816967043</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">0.001851178641 0.000389472981 0.030293265595 0.008421778520</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122005112 -0.000513936 0.000169045 0.000340321 0.000448416 0.001168523 0.001278108 0.001611130 0.001871281 0.002026771 0.002358517 0.002937648 0.003877848 0.004483082 0.005196535 0.006099097 0.006376742 0.007557854 0.007806596 0.009434434 0.011678210 0.013980622 0.014710657 0.017256179 0.020765688 0.021880381 0.024808053 0.025418937 0.027446023 0.028609989 0.029745343 0.032639847 0.034047494 0.038232503 0.039728852 0.042304256 0.043489796 0.044099004 0.045997727 0.047551745 0.051672392 0.052395525 0.053604738 0.059605510 0.060625236 0.063663367 0.065984387 0.067674695 0.071126454 0.073862188 0.074793822 0.075626675 0.076292602 0.078369015 0.079449606 0.080859642 0.081444295 0.084288961 0.089959795 0.091182883 0.095762102 0.098813136 0.106663761 0.110564763 0.111211520 0.112204784 0.113546650 0.118519930 0.125779241 0.128065299 0.130385495 0.136088458 0.141221004 0.144224527 0.148402115 0.149486785 0.153669481 0.160174506 0.164449792 0.165626712 0.169437470 0.172692339 0.191782106 0.202888540 0.206581342 0.210405728 0.213749564 0.232646769 0.244084440 0.249678330 0.261917315 0.266254300 0.281101198 0.308194162 0.364649456 0.377103036 0.398487745 0.438728378 0.513686141 0.538067793 0.566126283 0.589041959 0.602672512 0.615159939 0.656693341 0.726769717 0.746931295 0.767177369 0.768439810 0.773624142 0.789956868 0.793066966 0.796996269 0.799088270 0.802418461 0.805027488 0.827904950 0.837105274 0.840810696 0.849015651 0.864566003 0.865564113 0.887898310 0.893190964 0.896216170 0.901288063 0.926552335 0.929157263 0.935869813 0.940109028 0.953118123 0.984923619 1.067326318 1.091519855 1.282467732</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.88740263" y3="-3.17248733" z3="1.29470099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.57421532" y3="-2.98878001" z3="0.44904091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.03416838" y3="-4.21657082" z3="1.62382985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.85559267" y3="-3.08016179" z3="0.91602097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.14990499" y3="-2.19608096" z3="2.43871648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97005088" y3="-1.16087853" z3="2.09168653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.42630642" y3="-2.38005157" z3="3.25279053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56855322" y3="-2.30531037" z3="2.99530651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.74192939" y3="-3.32975188" z3="3.36976628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.29979908" y3="-2.13258909" z3="2.18428071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.86111884" y3="-1.31763271" z3="4.1310334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.91281518" y3="-1.4430565" z3="4.45164805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.73680014" y3="-0.27841269" z3="3.78296353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98934771" y3="-1.56287322" z3="5.33316309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.07230436" y3="-0.842539" z3="6.82452972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.48913857" y3="-1.61940408" z3="6.29640595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32351857" y3="-1.29190576" z3="7.80268546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20244873" y3="0.39809597" z3="7.0236803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80357897" y3="1.19935707" z3="7.49388965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.88986616" y3="0.79091186" z3="6.03665933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03383718" y3="0.13174361" z3="7.8794993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.63758232" y3="-0.66941666" z3="7.41011009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.28590432" y3="-0.26473858" z3="8.86351348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90942658" y3="1.36688315" z3="8.09028477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30355474" y3="2.16623138" z3="8.55660951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22538821" y3="1.75886192" z3="7.10587956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14079071" y3="1.0933034" z3="8.9495791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78403377" y3="0.32252134" z3="8.4892215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74966457" y3="2.00368249" z3="9.08309493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85332482" y3="0.73051569" z3="9.95242142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.985351" y3="-2.76768378" z3="5.80966492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.18840402" y3="-2.63674325" z3="6.89802558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33426913" y3="-0.55076536" z3="6.03366053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.42787352" y3="0.45990957" z3="5.61754446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29492363" y3="1.71207699" z3="10.45214839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.29313007" y3="1.66170091" z3="10.91437274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03931929" y3="1.74346766" z3="11.26592835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36085647" y3="2.66548348" z3="9.89809457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53511963" y3="0.51845882" z3="9.53236321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48986079" y3="-0.42132649" z3="10.10903879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55407951" y3="0.57611935" z3="9.1064485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.50969954" y3="0.43820987" z3="8.3932344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.49998066" y3="0.34066111" z3="8.82589038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54215959" y3="1.36353674" z3="7.79167434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80052147" y3="-0.7636794" z3="7.52087036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.56707524" y3="-1.92592486" z3="7.97851289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.69769883" y3="-0.62363043" z3="6.87486748">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8874,-3.1725,1.2947;-3.5742,-2.9888,.449;-3.0342,-4.2166,1.6238;-1.8556,-3.0802,.916;-3.1499,-2.1961,2.4387;-2.9701,-1.1609,2.0917;-2.4263,-2.3801,3.2528;-4.5686,-2.3053,2.9953;-4.7419,-3.3298,3.3698;-5.2998,-2.1326,2.1843;-4.8611,-1.3176,4.131;-5.9128,-1.4431,4.4516;-4.7368,-.2784,3.783;-3.9893,-1.5629,5.3332;-2.0723,-.8425,6.8245;-1.4891,-1.6194,6.2964;-2.3235,-1.2919,7.8027;-1.2024,.3981,7.0237;-1.8036,1.1994,7.4939;-.8899,.7909,6.0367;.0338,.1317,7.8795;.6376,-.6694,7.4101;-.2859,-.2647,8.8635;.9094,1.3669,8.0903;.3036,2.1662,8.5566;1.2254,1.7589,7.1059;2.1408,1.0933,8.9496;2.784,.3225,8.4892;2.7497,2.0037,9.0831;1.8533,.7305,9.9524;-3.9854,-2.7677,5.8097;-4.1884,-2.6367,6.898;-3.3343,-.5508,6.0337;-3.4279,.4599,5.6175;-5.2949,1.7121,10.4521;-4.2931,1.6617,10.9144;-6.0393,1.7435,11.2659;-5.3609,2.6655,9.8981;-5.5351,.5185,9.5324;-5.4899,-.4213,10.109;-6.5541,.5761,9.1064;-4.5097,.4382,8.3932;-3.5,.3407,8.8259;-4.5422,1.3635,7.7917;-4.8005,-.7637,7.5209;-4.5671,-1.9259,7.9785;-5.6977,-.6236,6.8749;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264838489150</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">0.001746127240 0.000367053964 0.032888514330 0.008421973236</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122006043 -0.000451251 0.000177325 0.000346583 0.000449659 0.001169676 0.001287652 0.001616589 0.001894773 0.002047685 0.002359700 0.002944479 0.003895060 0.004486946 0.005199442 0.006121517 0.006398587 0.007559066 0.007807223 0.009436286 0.011680483 0.013980739 0.014710821 0.017257831 0.020768591 0.021882912 0.024852958 0.025420532 0.027457663 0.028626055 0.029749547 0.032903441 0.034049894 0.038288170 0.039745018 0.042308650 0.043521594 0.044101471 0.046022708 0.047649052 0.051672871 0.052398752 0.053622793 0.059605286 0.060626178 0.063666247 0.065991177 0.067675099 0.071126835 0.073907950 0.074871046 0.075662610 0.076292960 0.078369622 0.079449801 0.080859921 0.081446998 0.084291084 0.089960132 0.091185050 0.095780060 0.098830100 0.106669336 0.110566522 0.111212159 0.112207490 0.113552222 0.118520349 0.125796510 0.128115656 0.130385701 0.136089199 0.141221586 0.144224804 0.148403515 0.149488468 0.153680847 0.160213442 0.164450445 0.165636629 0.169450988 0.172711833 0.191792169 0.202890593 0.206582851 0.210406901 0.213753675 0.232650188 0.244115940 0.249703309 0.261920776 0.266254929 0.281102013 0.308278911 0.364655612 0.377104439 0.398487901 0.438958920 0.513706978 0.538068094 0.566255696 0.589045539 0.602795698 0.615175219 0.657071212 0.726770315 0.746931350 0.767179308 0.768447559 0.773742707 0.789957248 0.793287489 0.797002096 0.799111387 0.802420665 0.805032720 0.827905125 0.837312145 0.840928449 0.849048905 0.864646922 0.865585625 0.887899074 0.893191447 0.896216576 0.901295718 0.926553098 0.929159837 0.935871196 0.940121528 0.953130478 0.984961298 1.067328676 1.091539826 1.282491086</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.87027604" y3="-3.1512109" z3="1.29568903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.5570173" y3="-2.97096265" z3="0.4491436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-3.00670008" y3="-4.19812317" z3="1.61908679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.83775291" y3="-3.04727328" z3="0.9193171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.14405636" y3="-2.18550726" z3="2.44506454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97026832" y3="-1.14602494" z3="2.10879093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.41599889" y3="-2.37197713" z3="3.2584776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56512605" y3="-2.30891108" z3="2.99750928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.72888089" y3="-3.33559711" z3="3.36797332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.29438602" y3="-2.14178352" z3="2.1845999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.86925439" y3="-1.32819673" z3="4.13659681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.92101039" y3="-1.46418523" z3="4.45444953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.75313998" y3="-0.28665922" z3="3.79285835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99671698" y3="-1.57081621" z3="5.33895733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.0785925" y3="-0.84749762" z3="6.82619983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.49626396" y3="-1.62611673" z3="6.29808609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33058992" y3="-1.29623702" z3="7.80595928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2067452" y3="0.39244546" z3="7.01956575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80492336" y3="1.19738585" z3="7.48589748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89568919" y3="0.77868925" z3="6.03054279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02989025" y3="0.12641227" z3="7.87421769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.62975908" y3="-0.67922476" z3="7.40963754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.2880894" y3="-0.26174702" z3="8.86037072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90860439" y3="1.35995521" z3="8.07844765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30319169" y3="2.16260895" z3="8.540637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22814662" y3="1.74789232" z3="7.09237747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13783578" y3="1.08880642" z3="8.9424953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.78072363" y3="0.31415523" z3="8.48771306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74908019" y3="1.99859607" z3="9.07270684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84694394" y3="0.73242027" z3="9.94697021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.992213" y3="-2.77462029" z3="5.81832272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.19478897" y3="-2.64023606" z3="6.9067494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.34098893" y3="-0.55699278" z3="6.03570416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43452608" y3="0.45234415" z3="5.61682633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28933484" y3="1.72082393" z3="10.44939843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28668005" y3="1.66991353" z3="10.90972092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0319178" y3="1.7573274" z3="11.26434293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.35417146" y3="2.67186886" z3="9.891629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5341543" y3="0.52442604" z3="9.53503741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48891312" y3="-0.41304509" z3="10.1150416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55410025" y3="0.58236156" z3="9.11160668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51169" y3="0.43872185" z3="8.39400204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50114351" y3="0.34104873" z3="8.8246703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54414875" y3="1.3621605" z3="7.7897718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80571442" y3="-0.76508663" z3="7.52558812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57175895" y3="-1.9269374" z3="7.98533789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70393707" y3="-0.62605672" z3="6.88126329">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8703,-3.1512,1.2957;-3.557,-2.971,.4491;-3.0067,-4.1981,1.6191;-1.8378,-3.0473,.9193;-3.1441,-2.1855,2.4451;-2.9703,-1.146,2.1088;-2.416,-2.372,3.2585;-4.5651,-2.3089,2.9975;-4.7289,-3.3356,3.368;-5.2944,-2.1418,2.1846;-4.8693,-1.3282,4.1366;-5.921,-1.4642,4.4544;-4.7531,-.2867,3.7929;-3.9967,-1.5708,5.339;-2.0786,-.8475,6.8262;-1.4963,-1.6261,6.2981;-2.3306,-1.2962,7.806;-1.2067,.3924,7.0196;-1.8049,1.1974,7.4859;-.8957,.7787,6.0305;.0299,.1264,7.8742;.6298,-.6792,7.4096;-.2881,-.2617,8.8604;.9086,1.36,8.0784;.3032,2.1626,8.5406;1.2281,1.7479,7.0924;2.1378,1.0888,8.9425;2.7807,.3142,8.4877;2.7491,1.9986,9.0727;1.8469,.7324,9.947;-3.9922,-2.7746,5.8183;-4.1948,-2.6402,6.9067;-3.341,-.557,6.0357;-3.4345,.4523,5.6168;-5.2893,1.7208,10.4494;-4.2867,1.6699,10.9097;-6.0319,1.7573,11.2643;-5.3542,2.6719,9.8916;-5.5342,.5244,9.535;-5.4889,-.413,10.115;-6.5541,.5824,9.1116;-4.5117,.4387,8.394;-3.5011,.341,8.8247;-4.5441,1.3622,7.7898;-4.8057,-.7651,7.5256;-4.5718,-1.9269,7.9853;-5.7039,-.6261,6.8813;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264858245030</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">0.001640139385 0.000344900903 0.031997986798 0.008420208229</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122006656 -0.000353041 0.000180664 0.000349464 0.000449425 0.001171619 0.001294620 0.001622109 0.001920562 0.002049967 0.002370322 0.002956037 0.003914314 0.004490329 0.005201913 0.006123194 0.006417996 0.007559792 0.007809365 0.009436589 0.011685843 0.013980837 0.014711132 0.017260673 0.020771166 0.021886470 0.024894758 0.025423344 0.027462828 0.028639836 0.029750335 0.033104304 0.034053999 0.038339686 0.039774095 0.042310043 0.043550714 0.044102613 0.046042798 0.047725388 0.051673786 0.052398344 0.053644885 0.059606483 0.060627965 0.063666861 0.065992685 0.067675702 0.071127064 0.073915162 0.074943957 0.075704100 0.076293000 0.078370266 0.079450022 0.080860216 0.081449628 0.084294102 0.089962357 0.091190962 0.095790319 0.098843577 0.106675128 0.110566604 0.111212222 0.112207847 0.113554261 0.118520497 0.125797195 0.128156734 0.130385333 0.136090226 0.141225794 0.144224865 0.148405117 0.149490022 0.153695912 0.160261508 0.164454535 0.165648830 0.169463182 0.172730550 0.191794637 0.202890872 0.206591916 0.210410779 0.213756970 0.232656652 0.244133460 0.249718382 0.261949918 0.266255446 0.281102555 0.308378620 0.364669378 0.377108223 0.398489263 0.439098057 0.513728408 0.538068198 0.566387159 0.589067916 0.602839305 0.615181332 0.657401593 0.726773960 0.746931526 0.767179413 0.768454047 0.773811557 0.789957245 0.793405583 0.797006498 0.799119549 0.802421660 0.805032988 0.827905249 0.837498917 0.841064407 0.849079205 0.864692019 0.865588421 0.887901404 0.893200643 0.896216961 0.901314668 0.926563043 0.929160788 0.935873107 0.940133210 0.953176935 0.985020152 1.067331329 1.091561787 1.282573509</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.85299826" y3="-3.13169385" z3="1.29945316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.53910059" y3="-2.95254579" z3="0.45214024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.98108567" y3="-4.18214822" z3="1.61686216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.82098849" y3="-3.01527529" z3="0.92739446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.14046994" y3="-2.17295463" z3="2.45192025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97719342" y3="-1.13031759" z3="2.11774716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.41694282" y3="-2.35309793" z3="3.26771072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56061716" y3="-2.31371501" z3="2.99871216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.71620801" y3="-3.34450445" z3="3.36323765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.29016297" y3="-2.14804398" z3="2.18494511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.87816512" y3="-1.34097304" z3="4.14086937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.92894147" y3="-1.48895972" z3="4.45523876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.77112156" y3="-0.29685183" z3="3.80178009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00574023" y3="-1.5805336" z3="5.34357033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.08295449" y3="-0.8554142" z3="6.82530334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.50352843" y3="-1.6378626" z3="6.30142078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3330651" y3="-1.29678177" z3="7.8073012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20898884" y3="0.38397913" z3="7.01328801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80775996" y3="1.19169025" z3="7.47536795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.89439385" y3="0.76633822" z3="6.02285078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02569724" y3="0.12160545" z3="7.87276323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.6268399" y3="-0.68665554" z3="7.41225672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29629557" y3="-0.2631728" z3="8.86044452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90555594" y3="1.35548279" z3="8.07178712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3016299" y3="2.16233461" z3="8.52801544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22535241" y3="1.73568692" z3="7.08385975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13347533" y3="1.08648279" z3="8.93715061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.77514258" y3="0.30788927" z3="8.48708212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74547681" y3="1.99617467" z3="9.06205399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84187472" y3="0.73616413" z3="9.94336673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.00309284" y3="-2.78232992" z3="5.82726598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.20289133" y3="-2.64411899" z3="6.91524461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3461917" y3="-0.56557163" z3="6.03583883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.43857056" y3="0.44246456" z3="5.61362254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.2814221" y3="1.72855226" z3="10.44821969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27762202" y3="1.67685905" z3="10.90601819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02201358" y3="1.76632284" z3="11.26563312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34642901" y3="2.67991148" z3="9.88991349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53042263" y3="0.53100226" z3="9.5353134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48596621" y3="-0.40607784" z3="10.11670738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55118696" y3="0.59017479" z3="9.1138762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51058489" y3="0.44099641" z3="8.39185819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.49920989" y3="0.34302003" z3="8.8206343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54296799" y3="1.3628163" z3="7.78498743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80853695" y3="-0.76532136" z3="7.52793117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.57711764" y3="-1.92524919" z3="7.99208784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.70758061" y3="-0.62644017" z3="6.88430555">
                           <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 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.853,-3.1317,1.2995;-3.5391,-2.9525,.4521;-2.9811,-4.1821,1.6169;-1.821,-3.0153,.9274;-3.1405,-2.173,2.4519;-2.9772,-1.1303,2.1177;-2.4169,-2.3531,3.2677;-4.5606,-2.3137,2.9987;-4.7162,-3.3445,3.3632;-5.2902,-2.148,2.1849;-4.8782,-1.341,4.1409;-5.9289,-1.489,4.4552;-4.7711,-.2969,3.8018;-4.0057,-1.5805,5.3436;-2.083,-.8554,6.8253;-1.5035,-1.6379,6.3014;-2.3331,-1.2968,7.8073;-1.209,.384,7.0133;-1.8078,1.1917,7.4754;-.8944,.7663,6.0229;.0257,.1216,7.8728;.6268,-.6867,7.4123;-.2963,-.2632,8.8604;.9056,1.3555,8.0718;.3016,2.1623,8.528;1.2254,1.7357,7.0839;2.1335,1.0865,8.9372;2.7751,.3079,8.4871;2.7455,1.9962,9.0621;1.8419,.7362,9.9434;-4.0031,-2.7823,5.8273;-4.2029,-2.6441,6.9152;-3.3462,-.5656,6.0358;-3.4386,.4425,5.6136;-5.2814,1.7286,10.4482;-4.2776,1.6769,10.906;-6.022,1.7663,11.2656;-5.3464,2.6799,9.8899;-5.5304,.531,9.5353;-5.486,-.4061,10.1167;-6.5512,.5902,9.1139;-4.5106,.441,8.3919;-3.4992,.343,8.8206;-4.543,1.3628,7.785;-4.8085,-.7653,7.5279;-4.5771,-1.9252,7.9921;-5.7076,-.6264,6.8843;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264877443132</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">0.001211983032 0.000301895603 0.031079501956 0.008421446473</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122007552 -0.000300610 0.000208430 0.000364738 0.000449412 0.001173289 0.001302726 0.001626795 0.001938611 0.002059189 0.002386576 0.002968342 0.003930163 0.004493187 0.005203766 0.006123953 0.006436337 0.007561411 0.007810392 0.009437051 0.011693108 0.013980965 0.014712176 0.017265839 0.020773128 0.021887410 0.024919671 0.025428061 0.027463577 0.028648090 0.029752016 0.033233798 0.034058900 0.038394806 0.039806249 0.042310668 0.043572234 0.044103108 0.046055296 0.047784056 0.051674922 0.052399808 0.053666838 0.059608860 0.060630321 0.063669017 0.065992537 0.067677312 0.071127499 0.073918317 0.074960785 0.075724888 0.076293867 0.078374437 0.079450213 0.080860493 0.081450496 0.084298843 0.089963296 0.091195415 0.095795418 0.098849001 0.106676796 0.110566746 0.111212290 0.112207974 0.113555675 0.118520988 0.125798241 0.128170612 0.130388181 0.136095407 0.141231579 0.144225062 0.148405976 0.149490640 0.153708284 0.160309283 0.164460148 0.165658766 0.169470556 0.172740614 0.191797852 0.202891971 0.206611963 0.210420994 0.213771438 0.232666387 0.244155959 0.249754220 0.261994359 0.266259448 0.281102757 0.308399816 0.364682776 0.377134875 0.398493071 0.439160987 0.513756506 0.538068321 0.566561993 0.589089758 0.602862942 0.615182886 0.657595830 0.726775977 0.746932175 0.767179642 0.768458196 0.773860615 0.789957255 0.793454025 0.797013393 0.799128438 0.802432210 0.805037603 0.827905275 0.837579113 0.841174893 0.849104624 0.864703551 0.865589913 0.887907318 0.893210743 0.896217141 0.901338737 0.926578775 0.929161037 0.935874839 0.940152494 0.953223733 0.985066217 1.067339514 1.091592694 1.282710195</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.83450748" y3="-3.11205779" z3="1.30280139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.51925062" y3="-2.9392495" z3="0.45344151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.95144226" y3="-4.16374954" z3="1.61756944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.80243628" y3="-2.98419579" z3="0.93334203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.13422633" y3="-2.16032082" z3="2.45778117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.97998986" y3="-1.11556829" z3="2.12920996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40845665" y3="-2.33659566" z3="3.27456147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55508663" y3="-2.31630788" z3="3.00117175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.7014802" y3="-3.34878297" z3="3.36337947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.28339382" y3="-2.15728325" z3="2.18535394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.88491809" y3="-1.35009636" z3="4.14587254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.78581248" y3="-0.30440071" z3="3.80979692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01329544" y3="-1.58659853" z3="5.34952953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.51195266" y3="-1.64470866" z3="6.3042801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34078711" y3="-1.30054688" z3="7.8117516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21331974" y3="0.37833532" z3="7.00995041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.80842912" y3="1.18949607" z3="7.46920991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90123319" y3="0.75449942" z3="6.01744045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02253279" y3="0.11582649" z3="7.86683788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61941174" y3="-0.69622324" z3="7.40965011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29712074" y3="-0.2622919" z3="8.85656391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90599503" y3="1.34798499" z3="8.05960552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30349728" y3="2.15753874" z3="8.51304838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22770014" y3="1.72440974" z3="7.07001663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13367288" y3="1.08087943" z3="8.92704812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7732869" y3="0.2989275" z3="8.48074115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74869903" y3="1.98920465" z3="9.04785178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84093262" y3="0.73630825" z3="9.93487559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01024075" y3="-2.78784236" z3="5.83529895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21016051" y3="-2.6469261" z3="6.92353407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3533631" y3="-0.57056112" z3="6.03894833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44563625" y3="0.43689112" z3="5.61493973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27412576" y3="1.68481302" z3="10.90094988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01721681" y3="1.78025698" z3="11.26326431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34320617" y3="2.68434082" z3="9.88233882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53158152" y3="0.53594545" z3="9.5388487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48628034" y3="-0.3984467" z3="10.12365764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55329477" y3="0.59472527" z3="9.11993207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51468426" y3="0.44122931" z3="8.39365759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50240457" y3="0.34368423" z3="8.82019804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54775548" y3="1.36136606" z3="7.78439191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81497546" y3="-0.7666916" z3="7.53310302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.58274026" y3="-1.92670757" z3="7.99870255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71468402" y3="-0.62883353" z3="6.89064099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8345,-3.1121,1.3028;-3.5193,-2.9392,.4534;-2.9514,-4.1637,1.6176;-1.8024,-2.9842,.9333;-3.1342,-2.1603,2.4578;-2.98,-1.1156,2.1292;-2.4085,-2.3366,3.2746;-4.5551,-2.3163,3.0012;-4.7015,-3.3488,3.3634;-5.2834,-2.1573,2.1854;-4.8849,-1.3501,4.1459;-5.935,-1.5088,4.457;-4.7858,-.3044,3.8098;-4.0133,-1.5866,5.3495;-2.0899,-.86,6.828;-1.512,-1.6447,6.3043;-2.3408,-1.3005,7.8118;-1.2133,.3783,7.01;-1.8084,1.1895,7.4692;-.9012,.7545,6.0174;.0225,.1158,7.8668;.6194,-.6962,7.4097;-.2971,-.2623,8.8566;.906,1.348,8.0596;.3035,2.1575,8.513;1.2277,1.7244,7.07;2.1337,1.0809,8.927;2.7733,.2989,8.4807;2.7487,1.9892,9.0479;1.8409,.7363,9.9349;-4.0102,-2.7878,5.8353;-4.2102,-2.6469,6.9235;-3.3534,-.5706,6.0389;-3.4456,.4369,5.6149;-5.2788,1.7365,10.4452;-4.2741,1.6848,10.9009;-6.0172,1.7803,11.2633;-5.3432,2.6843,9.8823;-5.5316,.5359,9.5388;-5.4863,-.3984,10.1237;-6.5533,.5947,9.1199;-4.5147,.4412,8.3937;-3.5024,.3437,8.8202;-4.5478,1.3614,7.7844;-4.815,-.7667,7.5331;-4.5827,-1.9267,7.9987;-5.7147,-.6288,6.8906;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264894639305</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">0.001238429752 0.000275123145 0.033440655230 0.008424225873</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122007946 -0.000232952 0.000224369 0.000373076 0.000449119 0.001174267 0.001304618 0.001628688 0.001941101 0.002094312 0.002402899 0.002980187 0.003947207 0.004496081 0.005204761 0.006129313 0.006445262 0.007564181 0.007810860 0.009437691 0.011696609 0.013981250 0.014713628 0.017274674 0.020775055 0.021888764 0.024947392 0.025432346 0.027463617 0.028656056 0.029756531 0.033314233 0.034063410 0.038439626 0.039845785 0.042310956 0.043587857 0.044104081 0.046065329 0.047819945 0.051677146 0.052403593 0.053683454 0.059610996 0.060632685 0.063674627 0.065993143 0.067679050 0.071128449 0.073926195 0.074973046 0.075732190 0.076295090 0.078383406 0.079450693 0.080860589 0.081453178 0.084303390 0.089964792 0.091200131 0.095796198 0.098851356 0.106678819 0.110566957 0.111212709 0.112208088 0.113555987 0.118521186 0.125798584 0.128178353 0.130390955 0.136098430 0.141240239 0.144225408 0.148406980 0.149491983 0.153720761 0.160353513 0.164466754 0.165666656 0.169476867 0.172747064 0.191799584 0.202892738 0.206632600 0.210437948 0.213784154 0.232677994 0.244181447 0.249772234 0.262068171 0.266261154 0.281103178 0.308413990 0.364690351 0.377167144 0.398500219 0.439179031 0.513773831 0.538069350 0.566726765 0.589125071 0.602862864 0.615182882 0.657722998 0.726776854 0.746933809 0.767180840 0.768462832 0.773895395 0.789957253 0.793453724 0.797021098 0.799132343 0.802435294 0.805042033 0.827905327 0.837605126 0.841244664 0.849124742 0.864705154 0.865598622 0.887921711 0.893231719 0.896219049 0.901344611 0.926593810 0.929161895 0.935878395 0.940157433 0.953288378 0.985135629 1.067345833 1.091627477 1.282873006</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.50367295" y3="-2.91672843" z3="0.45681807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.92718254" y3="-4.14640628" z3="1.61264678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.78619387" y3="-2.95075513" z3="0.94056719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.13014373" y3="-2.14885973" z3="2.46549241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98458562" y3="-1.09983371" z3="2.14297847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40648026" y3="-2.32356394" z3="3.2832603">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55093161" y3="-2.32132203" z3="3.0028224">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.68821472" y3="-3.3577025" z3="3.35865467">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.27848143" y3="-2.1640268" z3="2.18608615">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3430546" y3="-1.301353" z3="7.81349607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21575245" y3="0.37066217" z3="7.00447613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90106913" y3="0.74388262" z3="6.01046982">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90355526" y3="1.34299053" z3="8.05158007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30255676" y3="2.1567816" z3="8.49960162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22551109" y3="1.71234154" z3="7.06000864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12981518" y3="1.07757389" z3="8.9206216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76846464" y3="0.29152379" z3="8.47912892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74576086" y3="1.98591771" z3="9.03680502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83582113" y3="0.73882064" z3="9.93031337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.01962859" y3="-2.79612224" z3="5.8449914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.21723842" y3="-2.65114768" z3="6.93269613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35837763" y3="-0.57926838" z3="6.03961183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.44973238" y3="0.42641266" z3="5.6118244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27268546" y3="1.74506587" z3="10.44335927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26711449" y3="1.69327578" z3="10.8973667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00979558" y3="1.7897932" z3="11.26364622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33719708" y3="2.69328397" z3="9.87962082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.52892356" y3="0.54278789" z3="9.53857019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48452393" y3="-0.39092773" z3="10.12534954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55130196" y3="0.60218246" z3="9.12104154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51400936" y3="0.44351156" z3="8.39153633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50115998" y3="0.34587898" z3="8.81701058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.54662167" y3="1.36177492" z3="7.77931578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81772816" y3="-0.76725114" z3="7.53567917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.5878325" y3="-1.92501397" z3="8.00604792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.71827096" y3="-0.62998149" z3="6.89379785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.8179,-3.0906,1.3059;-3.5037,-2.9167,.4568;-2.9272,-4.1464,1.6126;-1.7862,-2.9508,.9406;-3.1301,-2.1489,2.4655;-2.9846,-1.0998,2.143;-2.4065,-2.3236,3.2833;-4.5509,-2.3213,3.0028;-4.6882,-3.3577,3.3587;-5.2785,-2.164,2.1861;-4.8935,-1.3634,4.1509;-5.9427,-1.5339,4.4587;-4.8034,-.315,3.8198;-4.0213,-1.597,5.3547;-2.094,-.8674,6.8277;-1.5183,-1.6554,6.3076;-2.3431,-1.3014,7.8135;-1.2158,.3707,7.0045;-1.8112,1.1843,7.4606;-.9011,.7439,6.0105;.0188,.1109,7.8647;.616,-.7041,7.4111;-.3034,-.2633,8.8562;.9036,1.343,8.0516;.3026,2.1568,8.4996;1.2255,1.7123,7.06;2.1298,1.0776,8.9206;2.7685,.2915,8.4791;2.7458,1.9859,9.0368;1.8358,.7388,9.9303;-4.0196,-2.7961,5.845;-4.2172,-2.6511,6.9327;-3.3584,-.5793,6.0396;-3.4497,.4264,5.6118;-5.2727,1.7451,10.4434;-4.2671,1.6933,10.8974;-6.0098,1.7898,11.2636;-5.3372,2.6933,9.8796;-5.5289,.5428,9.5386;-5.4845,-.3909,10.1253;-6.5513,.6022,9.121;-4.514,.4435,8.3915;-3.5012,.3459,8.817;-4.5466,1.3618,7.7793;-4.8177,-.7673,7.5357;-4.5878,-1.925,8.006;-5.7183,-.63,6.8938;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264910698175</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">0.001128542748 0.000250518865 0.029683497489 0.008424656306</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122008778 -0.000205341 0.000254359 0.000397416 0.000448866 0.001175069 0.001305585 0.001629412 0.001941498 0.002148310 0.002417241 0.002987512 0.003956134 0.004498278 0.005206139 0.006137397 0.006450678 0.007567196 0.007809681 0.009438441 0.011698527 0.013981614 0.014715695 0.017284026 0.020777427 0.021888712 0.024964587 0.025435217 0.027464079 0.028660367 0.029763552 0.033359895 0.034067132 0.038479762 0.039872988 0.042311266 0.043595275 0.044105758 0.046072593 0.047850148 0.051679527 0.052405363 0.053696307 0.059611300 0.060635239 0.063679580 0.065993293 0.067681370 0.071128600 0.073940806 0.074976030 0.075731383 0.076296805 0.078396234 0.079451549 0.080860715 0.081455081 0.084306326 0.089965396 0.091201918 0.095798157 0.098861660 0.106679202 0.110567059 0.111213523 0.112208091 0.113556131 0.118521528 0.125798114 0.128178474 0.130400428 0.136103075 0.141246189 0.144225706 0.148407534 0.149495781 0.153725992 0.160393772 0.164471370 0.165670209 0.169479511 0.172748190 0.191804440 0.202895317 0.206649796 0.210461630 0.213806306 0.232688219 0.244222295 0.249815308 0.262124002 0.266268449 0.281104878 0.308418503 0.364691797 0.377214500 0.398505771 0.439183154 0.513784425 0.538070073 0.566893591 0.589140811 0.602862902 0.615183476 0.657766378 0.726784817 0.746935691 0.767182248 0.768467667 0.773924654 0.789957374 0.793478858 0.797031678 0.799140488 0.802438264 0.805049442 0.827905642 0.837606003 0.841278217 0.849139884 0.864706931 0.865613416 0.887939087 0.893244812 0.896220677 0.901345656 0.926601138 0.929162296 0.935881320 0.940164091 0.953337401 0.985187161 1.067356472 1.091669369 1.283007015</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.79924959" y3="-3.07192137" z3="1.31155143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.48169781" y3="-2.90567419" z3="0.45936108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.89755455" y3="-4.12809352" z3="1.61749433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.76788616" y3="-2.92107163" z3="0.94942989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.12416176" y3="-2.13494349" z3="2.47202291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.98860636" y3="-1.08493934" z3="2.15184866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.40054218" y3="-2.30262117" z3="3.29192192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54450663" y3="-2.3227661" z3="3.00541031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.67365539" y3="-3.36084711" z3="3.35861132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.27135997" y3="-2.17096204" z3="2.18657946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.89968646" y3="-1.37186834" z3="4.15544854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.94821115" y3="-1.55239432" z3="4.45912144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.81696059" y3="-0.3221539" z3="3.82770087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02928791" y3="-1.60274411" z3="5.36069926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10084509" y3="-0.8725113" z3="6.83078582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.52716924" y3="-1.66324655" z3="6.31173219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35034028" y3="-1.30447671" z3="7.81833493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.2196207" y3="0.36408143" z3="7.00126899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8116048" y3="1.18095654" z3="7.45444984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90733618" y3="0.73085937" z3="6.00531674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01638216" y3="0.10493139" z3="7.85922366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.61015046" y3="-0.7130733" z3="7.40826593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3038573" y3="-0.26365684" z3="8.85258625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90453477" y3="1.33560754" z3="8.04010032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30568867" y3="2.15156392" z3="8.48657434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22630388" y3="1.70142848" z3="7.0468491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13211955" y3="1.07187844" z3="8.90830171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7682628" y3="0.28345672" z3="8.46847339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75055018" y3="1.97899752" z3="9.01985863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83943601" y3="0.73787589" z3="9.91948815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.02794043" y3="-2.80118522" z3="5.85307216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.22460701" y3="-2.65375529" z3="6.94078622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.36533089" y3="-0.5844031" z3="6.04294037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.45621975" y3="0.42084664" z3="5.61349403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27227176" y3="1.75212827" z3="10.44046018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26603349" y3="1.70043684" z3="10.89265607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00750867" y3="1.80180334" z3="11.26117292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33662286" y3="2.69739113" z3="9.87299469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53128296" y3="0.54737006" z3="9.5412851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48611678" y3="-0.38407204" z3="10.13092367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55435238" y3="0.60641643" z3="9.12574129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51873616" y3="0.44400115" z3="8.39299913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50513941" y3="0.3472952" z3="8.81656677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55234288" y3="1.36052739" z3="7.77835462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82401149" y3="-0.76852074" z3="7.54066262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59316535" y3="-1.92613313" z3="8.01269777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7250901" y3="-0.63248157" z3="6.8997328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7992,-3.0719,1.3116;-3.4817,-2.9057,.4594;-2.8976,-4.1281,1.6175;-1.7679,-2.9211,.9494;-3.1242,-2.1349,2.472;-2.9886,-1.0849,2.1518;-2.4005,-2.3026,3.2919;-4.5445,-2.3228,3.0054;-4.6737,-3.3608,3.3586;-5.2714,-2.171,2.1866;-4.8997,-1.3719,4.1554;-5.9482,-1.5524,4.4591;-4.817,-.3222,3.8277;-4.0293,-1.6027,5.3607;-2.1008,-.8725,6.8308;-1.5272,-1.6632,6.3117;-2.3503,-1.3045,7.8183;-1.2196,.3641,7.0013;-1.8116,1.181,7.4544;-.9073,.7309,6.0053;.0164,.1049,7.8592;.6102,-.7131,7.4083;-.3039,-.2637,8.8526;.9045,1.3356,8.0401;.3057,2.1516,8.4866;1.2263,1.7014,7.0468;2.1321,1.0719,8.9083;2.7683,.2835,8.4685;2.7506,1.979,9.0199;1.8394,.7379,9.9195;-4.0279,-2.8012,5.8531;-4.2246,-2.6538,6.9408;-3.3653,-.5844,6.0429;-3.4562,.4208,5.6135;-5.2723,1.7521,10.4405;-4.266,1.7004,10.8927;-6.0075,1.8018,11.2612;-5.3366,2.6974,9.873;-5.5313,.5474,9.5413;-5.4861,-.3841,10.1309;-6.5544,.6064,9.1257;-4.5187,.444,8.393;-3.5051,.3473,8.8166;-4.5523,1.3605,7.7784;-4.824,-.7685,7.5407;-4.5932,-1.9261,8.0127;-5.7251,-.6325,6.8997;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264926054231</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">0.000895945401 0.000217298553 0.033965649283 0.008422818737</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122009188 -0.000142893 0.000270892 0.000411699 0.000448433 0.001175555 0.001305490 0.001629596 0.001945445 0.002196907 0.002427685 0.002991160 0.003961903 0.004500094 0.005206614 0.006142756 0.006451870 0.007570116 0.007808780 0.009438826 0.011698798 0.013981798 0.014716551 0.017291830 0.020780216 0.021889168 0.024981699 0.025437085 0.027464776 0.028664872 0.029767566 0.033381756 0.034069713 0.038500989 0.039890625 0.042311619 0.043597515 0.044106500 0.046078998 0.047872118 0.051681814 0.052407414 0.053702380 0.059611230 0.060637018 0.063684480 0.065995117 0.067682624 0.071128700 0.073970190 0.074979086 0.075733158 0.076298399 0.078408206 0.079453769 0.080862383 0.081459117 0.084308419 0.089965837 0.091203237 0.095802416 0.098883760 0.106680890 0.110567151 0.111215220 0.112208279 0.113556335 0.118521567 0.125798554 0.128178299 0.130405345 0.136103518 0.141251315 0.144225841 0.148407814 0.149498567 0.153728276 0.160428337 0.164474294 0.165671876 0.169481237 0.172748908 0.191806953 0.202898176 0.206663979 0.210480609 0.213813992 0.232696253 0.244265766 0.249832250 0.262174174 0.266270693 0.281105822 0.308424445 0.364692511 0.377237839 0.398509049 0.439183253 0.513786106 0.538071601 0.566997819 0.589154983 0.602872150 0.615184871 0.657791263 0.726786750 0.746937168 0.767183805 0.768472082 0.773939644 0.789957467 0.793573478 0.797039971 0.799144986 0.802439059 0.805052533 0.827906136 0.837606397 0.841289230 0.849148662 0.864710099 0.865623202 0.887962368 0.893264933 0.896223996 0.901347012 0.926603163 0.929162974 0.935885743 0.940166913 0.953389026 0.985244348 1.067361775 1.091705626 1.283093956</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.78244617" y3="-3.04971036" z3="1.31452024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.46672898" y3="-2.88246716" z3="0.46284001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.8728552" y3="-4.10987739" z3="1.6122452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.75148645" y3="-2.88710599" z3="0.95620228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.11953297" y3="-2.12374784" z3="2.47960548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.99248412" y3="-1.06952874" z3="2.16671082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.39682924" y3="-2.29082083" z3="3.30013447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54011415" y3="-2.32761905" z3="3.00749938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.65942219" y3="-3.36902986" z3="3.35509214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.26562165" y3="-2.17875668" z3="2.18759213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.90762095" y3="-1.38471994" z3="4.1609309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.9547684" y3="-1.5773772" z3="4.46182053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.83435976" y3="-0.33268107" z3="3.83734342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03653732" y3="-1.61226381" z3="5.36631356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.10505567" y3="-0.87891467" z3="6.8310313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.53323445" y3="-1.67214344" z3="6.31431294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35293306" y3="-1.30619404" z3="7.82041403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22238736" y3="0.35752172" z3="6.99666047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81378486" y3="1.17678964" z3="7.44772561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.90888319" y3="0.72195745" z3="5.99911932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01305527" y3="0.09974375" z3="7.85587695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60553783" y3="-0.72162217" z3="7.40817044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30801896" y3="-0.26443581" z3="8.85120746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90317972" y3="1.32973442" z3="8.03039703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.30585724" y3="2.1499" z3="8.47187103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22580719" y3="1.68915663" z3="7.03508931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.12940743" y3="1.06720386" z3="8.90075749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76410012" y3="0.27433973" z3="8.46584143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.74951776" y3="1.97379967" z3="9.00772836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83507463" y3="0.73899468" z3="9.91397829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.03567732" y3="-2.80904837" z3="5.86251783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23099519" y3="-2.65793399" z3="6.95004142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37061628" y3="-0.59213198" z3="6.04448746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46108606" y3="0.41159541" z3="5.61175293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26846253" y3="1.7613511" z3="10.43766835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26148929" y3="1.71042228" z3="10.88865713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00267576" y3="1.81336521" z3="11.25989474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33276225" y3="2.70561526" z3="9.86769664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53013331" y3="0.55379935" z3="9.54181054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48538476" y3="-0.37611992" z3="10.13438743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5537936" y3="0.61244261" z3="9.1273796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.51916019" y3="0.44570282" z3="8.39217086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50513161" y3="0.34914588" z3="8.81506432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55223155" y3="1.36037939" z3="7.77456401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82719976" y3="-0.76957738" z3="7.54411412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.59796314" y3="-1.92531558" z3="8.02032811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.72915351" y3="-0.63448033" z3="6.90378432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7824,-3.0497,1.3145;-3.4667,-2.8825,.4628;-2.8729,-4.1099,1.6122;-1.7515,-2.8871,.9562;-3.1195,-2.1237,2.4796;-2.9925,-1.0695,2.1667;-2.3968,-2.2908,3.3001;-4.5401,-2.3276,3.0075;-4.6594,-3.369,3.3551;-5.2656,-2.1788,2.1876;-4.9076,-1.3847,4.1609;-5.9548,-1.5774,4.4618;-4.8344,-.3327,3.8373;-4.0365,-1.6123,5.3663;-2.1051,-.8789,6.831;-1.5332,-1.6721,6.3143;-2.3529,-1.3062,7.8204;-1.2224,.3575,6.9967;-1.8138,1.1768,7.4477;-.9089,.722,5.9991;.0131,.0997,7.8559;.6055,-.7216,7.4082;-.308,-.2644,8.8512;.9032,1.3297,8.0304;.3059,2.1499,8.4719;1.2258,1.6892,7.0351;2.1294,1.0672,8.9008;2.7641,.2743,8.4658;2.7495,1.9738,9.0077;1.8351,.739,9.914;-4.0357,-2.809,5.8625;-4.231,-2.6579,6.95;-3.3706,-.5921,6.0445;-3.4611,.4116,5.6118;-5.2685,1.7614,10.4377;-4.2615,1.7104,10.8887;-6.0027,1.8134,11.2599;-5.3328,2.7056,9.8677;-5.5301,.5538,9.5418;-5.4854,-.3761,10.1344;-6.5538,.6124,9.1274;-4.5192,.4457,8.3922;-3.5051,.3491,8.8151;-4.5522,1.3604,7.7746;-4.8272,-.7696,7.5441;-4.598,-1.9253,8.0203;-5.7292,-.6345,6.9038;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264939894509</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">0.001029638417 0.000193494511 0.028748334038 0.008424650302</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122009849 -0.000115333 0.000292814 0.000445935 0.000452482 0.001176375 0.001305344 0.001629746 0.001950377 0.002235436 0.002435204 0.002991770 0.003962049 0.004501054 0.005206943 0.006145074 0.006452471 0.007571674 0.007807358 0.009439229 0.011700282 0.013981960 0.014716997 0.017296014 0.020783578 0.021889486 0.024990875 0.025439736 0.027465848 0.028667164 0.029770350 0.033390455 0.034071422 0.038512581 0.039895013 0.042312079 0.043597491 0.044107058 0.046083265 0.047893311 0.051683414 0.052407840 0.053705659 0.059610974 0.060639266 0.063687053 0.065995591 0.067683630 0.071129081 0.073986770 0.074987688 0.075742037 0.076300068 0.078418550 0.079456961 0.080864314 0.081461647 0.084309971 0.089966516 0.091203700 0.095806172 0.098908740 0.106681528 0.110567640 0.111216829 0.112208304 0.113556375 0.118521678 0.125798388 0.128178785 0.130412393 0.136103882 0.141252986 0.144225949 0.148408191 0.149502310 0.153728180 0.160461342 0.164475192 0.165672150 0.169481832 0.172749066 0.191817923 0.202902544 0.206676329 0.210496904 0.213824005 0.232700249 0.244318500 0.249868163 0.262195074 0.266275373 0.281109694 0.308456527 0.364697541 0.377253065 0.398509721 0.439183826 0.513785872 0.538072376 0.567060602 0.589156012 0.602876141 0.615185812 0.657795433 0.726789353 0.746938088 0.767184902 0.768475063 0.773948102 0.789957701 0.793704796 0.797046480 0.799152778 0.802439704 0.805056093 0.827906744 0.837608179 0.841291744 0.849152269 0.864716361 0.865629029 0.887980324 0.893275539 0.896225434 0.901347439 0.926603613 0.929164049 0.935888370 0.940172788 0.953426992 0.985280769 1.067369001 1.091730403 1.283122991</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.76419136" y3="-3.03100004" z3="1.32179905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.44452485" y3="-2.86963872" z3="0.46676704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.84535691" y3="-4.09144082" z3="1.61789924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.73351444" y3="-2.85835765" z3="0.96784315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.11350695" y3="-2.11021203" z3="2.4879527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.99505488" y3="-1.05512521" z3="2.17748928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.39204276" y3="-2.27143434" z3="3.31102552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.53338923" y3="-2.32834398" z3="3.01014253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.6459076" y3="-3.37144973" z3="3.35412378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.25770241" y3="-2.18318272" z3="2.18783459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.91319757" y3="-1.39303959" z3="4.16536594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.9599432" y3="-1.59446006" z3="4.46120123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.84614828" y3="-0.33963386" z3="3.84589132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04434979" y3="-1.61856536" z3="5.37249293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11157278" y3="-0.88449298" z3="6.83463962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54193676" y3="-1.68086366" z3="6.32008688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35950652" y3="-1.30800304" z3="7.8258404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22602049" y3="0.35047319" z3="6.99406566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81462167" y3="1.17224201" z3="7.44316537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91489475" y3="0.70955088" z3="5.99473341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01143525" y3="0.09383424" z3="7.85087947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.60136474" y3="-0.72961642" z3="7.40433219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30758631" y3="-0.26617771" z3="8.8479671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90448218" y3="1.32274316" z3="8.01941382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.310173" y3="2.14450368" z3="8.46099305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22410673" y3="1.67897423" z3="7.02237227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13367325" y3="1.06142161" z3="8.88567031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76555133" y3="0.26712483" z3="8.45042772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.75572976" y3="1.96725989" z3="8.98831664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84277022" y3="0.73675564" z3="9.90029254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.04459416" y3="-2.81422943" z3="5.87122652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.23820108" y3="-2.66056871" z3="6.95826569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37714875" y3="-0.59783942" z3="6.0480755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.46677547" y3="0.40500465" z3="5.61316964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27034713" y3="1.76777218" z3="10.43485466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26302364" y3="1.71698406" z3="10.88475159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00343396" y3="1.82282231" z3="11.25737311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33472306" y3="2.71037368" z3="9.86256583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53362513" y3="0.55837851" z3="9.54283346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48867167" y3="-0.36987839" z3="10.13765308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55761221" y3="0.61684869" z3="9.12943922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52409152" y3="0.44658171" z3="8.39271362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50963891" y3="0.35102479" z3="8.81451982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55783433" y3="1.35935138" z3="7.77256699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8331535" y3="-0.77069897" z3="7.54849145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60349463" y3="-1.92556225" z3="8.02715494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73543189" y3="-0.63687293" z3="6.90867197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7642,-3.031,1.3218;-3.4445,-2.8696,.4668;-2.8454,-4.0914,1.6179;-1.7335,-2.8584,.9678;-3.1135,-2.1102,2.488;-2.9951,-1.0551,2.1775;-2.392,-2.2714,3.311;-4.5334,-2.3283,3.0101;-4.6459,-3.3714,3.3541;-5.2577,-2.1832,2.1878;-4.9132,-1.393,4.1654;-5.9599,-1.5945,4.4612;-4.8461,-.3396,3.8459;-4.0443,-1.6186,5.3725;-2.1116,-.8845,6.8346;-1.5419,-1.6809,6.3201;-2.3595,-1.308,7.8258;-1.226,.3505,6.9941;-1.8146,1.1722,7.4432;-.9149,.7096,5.9947;.0114,.0938,7.8509;.6014,-.7296,7.4043;-.3076,-.2662,8.848;.9045,1.3227,8.0194;.3102,2.1445,8.461;1.2241,1.679,7.0224;2.1337,1.0614,8.8857;2.7656,.2671,8.4504;2.7557,1.9673,8.9883;1.8428,.7368,9.9003;-4.0446,-2.8142,5.8712;-4.2382,-2.6606,6.9583;-3.3771,-.5978,6.0481;-3.4668,.405,5.6132;-5.2703,1.7678,10.4349;-4.263,1.717,10.8848;-6.0034,1.8228,11.2574;-5.3347,2.7104,9.8626;-5.5336,.5584,9.5428;-5.4887,-.3699,10.1377;-6.5576,.6168,9.1294;-4.5241,.4466,8.3927;-3.5096,.351,8.8145;-4.5578,1.3594,7.7726;-4.8332,-.7707,7.5485;-4.6035,-1.9256,8.0272;-5.7354,-.6369,6.9087;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264952962256</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">0.000861762618 0.000154877905 0.034125281402 0.008427092693</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122010268 -0.000100804 0.000308872 0.000447032 0.000508865 0.001179834 0.001307019 0.001630307 0.001956113 0.002263446 0.002438079 0.002991581 0.003963559 0.004501596 0.005206888 0.006145169 0.006452983 0.007573440 0.007806343 0.009439521 0.011703867 0.013982072 0.014716721 0.017298584 0.020786602 0.021891046 0.024997701 0.025445604 0.027466411 0.028668938 0.029771103 0.033391930 0.034072372 0.038513408 0.039895378 0.042312445 0.043598613 0.044107568 0.046086479 0.047906759 0.051684871 0.052409918 0.053705889 0.059610747 0.060641413 0.063689439 0.065997948 0.067683847 0.071130230 0.074001428 0.074990282 0.075747997 0.076302176 0.078426538 0.079462943 0.080871203 0.081465802 0.084312064 0.089967781 0.091204434 0.095808386 0.098928426 0.106683339 0.110568193 0.111219074 0.112209029 0.113556511 0.118521757 0.125798251 0.128179600 0.130412650 0.136104789 0.141253821 0.144226431 0.148408440 0.149502531 0.153729537 0.160496151 0.164475984 0.165672395 0.169482590 0.172749623 0.191822242 0.202904858 0.206694210 0.210507790 0.213827512 0.232701498 0.244381189 0.249880194 0.262210299 0.266276219 0.281111986 0.308476173 0.364710088 0.377253206 0.398509807 0.439189458 0.513788329 0.538073942 0.567072781 0.589156200 0.602890701 0.615186202 0.657799249 0.726791639 0.746938303 0.767185668 0.768476101 0.773948449 0.789957711 0.793814873 0.797047021 0.799153987 0.802440922 0.805056743 0.827907214 0.837608340 0.841293128 0.849152698 0.864718216 0.865630076 0.888000761 0.893298938 0.896226992 0.901347768 0.926609272 0.929165503 0.935891489 0.940179121 0.953464417 0.985322452 1.067372987 1.091736941 1.283125378</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.7476219" y3="-3.00938185" z3="1.32444122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.42896641" y3="-2.84919759" z3="0.46966037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.81892643" y3="-4.07325665" z3="1.61412235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.71786646" y3="-2.82423237" z3="0.97341057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.10924957" y3="-2.09838664" z3="2.49432973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00071993" y3="-1.03952826" z3="2.19030596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.38830076" y3="-2.2577121" z3="3.31787098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5289503" y3="-2.33299134" z3="3.01253695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.63100201" y3="-3.37930364" z3="3.35183106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.2524354" y3="-2.19175854" z3="2.18948386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.92108518" y3="-1.40545985" z3="4.17065206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.96586362" y3="-1.6198668" z3="4.46442333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8646335" y3="-0.35007288" z3="3.85455217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0514314" y3="-1.62704355" z3="5.37771087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.11578813" y3="-0.88994869" z3="6.83458784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.54768287" y3="-1.68811282" z3="6.32112119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36248204" y3="-1.31093231" z3="7.82736901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22889163" y3="0.34475352" z3="6.9893849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.816093" y3="1.16919025" z3="7.43616288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.91740429" y3="0.70084322" z3="5.98845533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00802561" y3="0.08854092" z3="7.84670093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59558603" y3="-0.73893615" z3="7.40413798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31134276" y3="-0.26617513" z3="8.84585115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90352841" y3="1.31624598" z3="8.00897217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31014236" y3="2.14266091" z3="8.44449424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22637756" y3="1.66625086" z3="7.00988862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1302484" y3="1.05610773" z3="8.87972344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76090095" y3="0.25673496" z3="8.45033125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.7542887" y3="1.96084458" z3="8.9770855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83668014" y3="0.73790281" z3="9.8964957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05121809" y3="-2.82156437" z3="5.87958093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.2436507" y3="-2.66473754" z3="6.96685313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38260161" y3="-0.60459399" z3="6.04952534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47234234" y3="0.39742452" z3="5.61222843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26662845" y3="1.7774207" z3="10.43163791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25862357" y3="1.72785141" z3="10.88049894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99866914" y3="1.83653826" z3="11.25515947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33063617" y3="2.71761814" z3="9.85523021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53247375" y3="0.56437004" z3="9.54462607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.48750867" y3="-0.3616849" z3="10.14315478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.55710998" y3="0.62182422" z3="9.13245609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.52458475" y3="0.44768622" z3="8.39307379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.50955809" y3="0.35249697" z3="8.81387667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.55804982" y3="1.3587426" z3="7.77004512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83622423" y3="-0.77218552" z3="7.55271694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.60693551" y3="-1.92600079" z3="8.03449069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.73970973" y3="-0.63964728" z3="6.91410373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7476,-3.0094,1.3244;-3.429,-2.8492,.4697;-2.8189,-4.0733,1.6141;-1.7179,-2.8242,.9734;-3.1092,-2.0984,2.4943;-3.0007,-1.0395,2.1903;-2.3883,-2.2577,3.3179;-4.529,-2.333,3.0125;-4.631,-3.3793,3.3518;-5.2524,-2.1918,2.1895;-4.9211,-1.4055,4.1707;-5.9659,-1.6199,4.4644;-4.8646,-.3501,3.8546;-4.0514,-1.627,5.3777;-2.1158,-.8899,6.8346;-1.5477,-1.6881,6.3211;-2.3625,-1.3109,7.8274;-1.2289,.3448,6.9894;-1.8161,1.1692,7.4362;-.9174,.7008,5.9885;.008,.0885,7.8467;.5956,-.7389,7.4041;-.3113,-.2662,8.8459;.9035,1.3162,8.009;.3101,2.1427,8.4445;1.2264,1.6663,7.0099;2.1302,1.0561,8.8797;2.7609,.2567,8.4503;2.7543,1.9608,8.9771;1.8367,.7379,9.8965;-4.0512,-2.8216,5.8796;-4.2437,-2.6647,6.9669;-3.3826,-.6046,6.0495;-3.4723,.3974,5.6122;-5.2666,1.7774,10.4316;-4.2586,1.7279,10.8805;-5.9987,1.8365,11.2552;-5.3306,2.7176,9.8552;-5.5325,.5644,9.5446;-5.4875,-.3617,10.1432;-6.5571,.6218,9.1325;-4.5246,.4477,8.3931;-3.5096,.3525,8.8139;-4.558,1.3587,7.77;-4.8362,-.7722,7.5527;-4.6069,-1.926,8.0345;-5.7397,-.6396,6.9141;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264963291641</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">0.000751206275 0.000183906690 0.026233643465 0.008418329028</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122010913 -0.000171658 0.000318182 0.000446861 0.000668150 0.001194955 0.001320266 0.001630877 0.001959194 0.002281163 0.002439204 0.002992565 0.003970725 0.004501681 0.005207334 0.006145234 0.006454849 0.007574732 0.007805120 0.009439951 0.011708187 0.013982103 0.014716940 0.017300366 0.020789548 0.021894374 0.025000148 0.025457141 0.027466856 0.028669253 0.029772464 0.033392070 0.034072825 0.038514032 0.039899154 0.042312690 0.043602990 0.044108054 0.046087882 0.047912403 0.051686790 0.052413017 0.053706808 0.059610494 0.060645641 0.063691349 0.066000183 0.067684167 0.071133169 0.074002192 0.074998264 0.075753112 0.076305063 0.078433850 0.079472618 0.080880007 0.081469570 0.084313494 0.089972939 0.091204806 0.095809184 0.098941660 0.106683573 0.110568596 0.111220875 0.112210593 0.113556974 0.118522025 0.125797984 0.128187795 0.130412439 0.136106417 0.141253931 0.144227612 0.148409332 0.149504999 0.153737123 0.160538638 0.164476519 0.165672483 0.169486579 0.172750669 0.191833325 0.202905750 0.206727344 0.210519958 0.213843536 0.232701563 0.244469841 0.249908197 0.262215845 0.266277451 0.281119136 0.308524328 0.364722805 0.377258737 0.398509834 0.439198740 0.513794208 0.538075476 0.567072723 0.589159001 0.602897119 0.615186251 0.657799391 0.726796529 0.746938320 0.767186257 0.768476255 0.773948818 0.789957759 0.793850641 0.797048269 0.799154821 0.802442993 0.805057735 0.827907368 0.837608769 0.841300891 0.849161054 0.864718176 0.865630229 0.888015229 0.893320169 0.896227425 0.901354870 0.926626565 0.929166605 0.935893467 0.940242119 0.953484870 0.985352296 1.067380993 1.091738165 1.283141715</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.7304933" y3="-2.99077563" z3="1.33240059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.4094195" y3="-2.83223998" z3="0.47484544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.79662022" y3="-4.05526751" z3="1.61761008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.70055841" y3="-2.79799873" z3="0.98710831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.10260956" y3="-2.08742365" z3="2.50442158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-2.99948567" y3="-1.02779783" z3="2.20406527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.38369591" y3="-2.2435289" z3="3.33079459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52194655" y3="-2.33349226" z3="3.01509669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.61892129" y3="-3.38067738" z3="3.35023844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.24300656" y3="-2.19443544" z3="2.1890065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.92477123" y3="-1.41317734" z3="4.17519113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a12" x3="-5.96935813" y3="-1.63428843" z3="4.46332019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.87259395" y3="-0.35675212" z3="3.86317716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05786399" y3="-1.63334951" z3="5.38445457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36828054" y3="-1.3108815" z3="7.83406183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.23273694" y3="0.33840213" z3="6.98879112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.81786085" y3="1.16399918" z3="7.43578505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92398401" y3="0.69154063" z3="5.98632194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00732995" y3="0.08339186" z3="7.8424888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.59264439" y3="-0.74491835" z3="7.3986901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30898369" y3="-0.26912014" z3="8.84318911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90562861" y3="1.31007275" z3="7.99892304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31678979" y3="2.13685354" z3="8.43792327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2212123" y3="1.65813296" z3="6.99822656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13794562" y3="1.04965494" z3="8.86066065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76429376" y3="0.25003231" z3="8.4279914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76422887" y3="1.95375523" z3="8.95498486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85029589" y3="0.73286786" z3="9.87860656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.05927301" y3="-2.82641626" z3="5.88906681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.25066885" y3="-2.66701875" z3="6.97533804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3886324" y3="-0.61015572" z3="6.05417226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.47737399" y3="0.39027052" z3="5.61406867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27187101" y3="1.78308372" z3="10.42815043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26368315" y3="1.73438816" z3="10.8762752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00329441" y3="1.84353523" z3="11.25184073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33686223" y3="2.72236344" z3="9.85034609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53771676" y3="0.56840361" z3="9.54410512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.4922003" y3="-0.35619388" z3="10.14454277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56249964" y3="0.62505156" z3="9.13247549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53061602" y3="0.44872811" z3="8.39277799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51546112" y3="0.35467831" z3="8.81324263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.56464614" y3="1.35781012" z3="7.76733155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84241355" y3="-0.77317325" z3="7.5562285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.61382469" y3="-1.92515119" z3="8.04135511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.74565051" y3="-0.64170522" z3="6.91706465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7305,-2.9908,1.3324;-3.4094,-2.8322,.4748;-2.7966,-4.0553,1.6176;-1.7006,-2.798,.9871;-3.1026,-2.0874,2.5044;-2.9995,-1.0278,2.2041;-2.3837,-2.2435,3.3308;-4.5219,-2.3335,3.0151;-4.6189,-3.3807,3.3502;-5.243,-2.1944,2.189;-4.9248,-1.4132,4.1752;-5.9694,-1.6343,4.4633;-4.8726,-.3568,3.8632;-4.0579,-1.6333,5.3845;-2.122,-.8952,6.8395;-1.5559,-1.6966,6.3291;-2.3683,-1.3109,7.8341;-1.2327,.3384,6.9888;-1.8179,1.164,7.4358;-.924,.6915,5.9863;.0073,.0834,7.8425;.5926,-.7449,7.3987;-.309,-.2691,8.8432;.9056,1.3101,7.9989;.3168,2.1369,8.4379;1.2212,1.6581,6.9982;2.1379,1.0497,8.8607;2.7643,.25,8.428;2.7642,1.9538,8.955;1.8503,.7329,9.8786;-4.0593,-2.8264,5.8891;-4.2507,-2.667,6.9753;-3.3886,-.6102,6.0542;-3.4774,.3903,5.6141;-5.2719,1.7831,10.4282;-4.2637,1.7344,10.8763;-6.0033,1.8435,11.2518;-5.3369,2.7224,9.8503;-5.5377,.5684,9.5441;-5.4922,-.3562,10.1445;-6.5625,.6251,9.1325;-4.5306,.4487,8.3928;-3.5155,.3547,8.8132;-4.5646,1.3578,7.7673;-4.8424,-.7732,7.5562;-4.6138,-1.9252,8.0414;-5.7457,-.6417,6.9171;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264972544958</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">0.000928219830 0.000235902255 0.033160360866 0.008424883841</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122012162 -0.000227788 0.000319835 0.000446416 0.000812759 0.001219567 0.001375064 0.001640681 0.001960332 0.002290566 0.002439591 0.002995152 0.003987338 0.004501527 0.005210261 0.006145678 0.006458664 0.007576868 0.007804909 0.009440480 0.011712509 0.013982398 0.014718668 0.017302005 0.020791691 0.021901531 0.025001298 0.025474446 0.027466884 0.028669226 0.029774590 0.033397236 0.034072916 0.038522336 0.039910586 0.042312747 0.043610525 0.044108786 0.046088335 0.047911887 0.051689788 0.052422698 0.053712794 0.059610579 0.060651414 0.063694111 0.066006648 0.067684636 0.071137061 0.074004765 0.074999282 0.075752890 0.076309020 0.078439965 0.079484495 0.080897204 0.081475632 0.084317327 0.089984954 0.091205812 0.095811822 0.098945114 0.106683562 0.110568623 0.111222535 0.112216452 0.113557714 0.118522780 0.125803870 0.128198849 0.130414910 0.136113979 0.141254022 0.144228813 0.148412575 0.149526047 0.153748747 0.160577507 0.164478379 0.165672695 0.169492789 0.172754962 0.191834671 0.202907388 0.206778114 0.210530684 0.213865738 0.232704021 0.244572917 0.249915576 0.262221362 0.266278236 0.281123823 0.308545568 0.364730348 0.377294388 0.398510124 0.439221716 0.513803968 0.538078416 0.567090888 0.589160831 0.602913148 0.615186725 0.657800074 0.726820517 0.746938414 0.767186768 0.768477216 0.773955440 0.789958500 0.793854002 0.797061948 0.799161649 0.802447400 0.805057819 0.827907375 0.837608780 0.841321198 0.849193561 0.864722629 0.865630927 0.888026514 0.893363246 0.896227712 0.901370306 0.926661723 0.929167558 0.935895348 0.940334212 0.953491095 0.985377560 1.067386476 1.091764964 1.283202997</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.71361024" y3="-2.97057674" z3="1.33647193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.39022753" y3="-2.81641516" z3="0.4776972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.76767781" y3="-4.03731296" z3="1.618388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.68492932" y3="-2.76483837" z3="0.99375062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.09841871" y3="-2.07392662" z3="2.51069486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0060675" y3="-1.01118375" z3="2.2155354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.38007875" y3="-2.22718282" z3="3.33775148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.51722743" y3="-2.33637093" z3="3.01773098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.60450435" y3="-3.38701247" z3="3.34869862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.23775547" y3="-2.20118842" z3="2.19091158">
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                        </atom>
                        <atom elementType="C" id="a11" x3="-4.93282335" y3="-1.42414535" z3="4.1797841">
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37258989" y3="-1.3150734" z3="7.8359592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.23556945" y3="0.3320315" z3="6.98422133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.92755609" y3="0.68115787" z3="5.98001049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00433262" y3="0.07714316" z3="7.83750122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58704313" y3="-0.75526664" z3="7.39781497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90468625" y3="1.30288597" z3="7.98743465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.31581839" y3="2.13423674" z3="8.41993906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22455611" y3="1.64516401" z3="6.9844976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.13457761" y3="1.04485614" z3="8.85441578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76091082" y3="0.24050858" z3="8.42739242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.76192881" y3="1.94809807" z3="8.94213798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8449729" y3="0.73477569" z3="9.87470595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.06668928" y3="-2.83328867" z3="5.89620219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.2561474" y3="-2.67135659" z3="6.98285568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39417338" y3="-0.6166195" z3="6.05556432">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-3.48278287" y3="0.38371966" z3="5.61395185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.26849014" y3="1.79222882" z3="10.42552949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.25967287" y3="1.7443643" z3="10.87276774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-5.99885441" y3="1.85701041" z3="11.25007829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33270186" y3="2.72903357" z3="9.84361075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.53717346" y3="0.57415821" z3="9.54623742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49217785" y3="-0.34838268" z3="10.15020587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56244121" y3="0.63028728" z3="9.1354239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53145872" y3="0.44960414" z3="8.39364922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.51569599" y3="0.3560806" z3="8.81305227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.56525799" y3="1.35699202" z3="7.76529208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84574091" y3="-0.77481419" z3="7.56082785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.61649461" y3="-1.92658252" z3="8.04816913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75030866" y3="-0.64487464" z3="6.92330822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.7136,-2.9706,1.3365;-3.3902,-2.8164,.4777;-2.7677,-4.0373,1.6184;-1.6849,-2.7648,.9938;-3.0984,-2.0739,2.5107;-3.0061,-1.0112,2.2155;-2.3801,-2.2272,3.3378;-4.5172,-2.3364,3.0177;-4.6045,-3.387,3.3487;-5.2378,-2.2012,2.1909;-4.9328,-1.4241,4.1798;-5.9756,-1.6579,4.4655;-4.891,-.3658,3.8714;-4.0656,-1.6409,5.3891;-2.1266,-.9008,6.8399;-1.5621,-1.704,6.3302;-2.3726,-1.3151,7.836;-1.2356,.332,6.9842;-1.8185,1.1607,7.4286;-.9276,.6812,5.98;.0043,.0771,7.8375;.587,-.7553,7.3978;-.3116,-.2697,8.8404;.9047,1.3029,7.9874;.3158,2.1342,8.4199;1.2246,1.6452,6.9845;2.1346,1.0449,8.8544;2.7609,.2405,8.4274;2.7619,1.9481,8.9421;1.845,.7348,9.8747;-4.0667,-2.8333,5.8962;-4.2561,-2.6714,6.9829;-3.3942,-.6166,6.0556;-3.4828,.3837,5.614;-5.2685,1.7922,10.4255;-4.2597,1.7444,10.8728;-5.9989,1.857,11.2501;-5.3327,2.729,9.8436;-5.5372,.5742,9.5462;-5.4922,-.3484,10.1502;-6.5624,.6303,9.1354;-4.5315,.4496,8.3936;-3.5157,.3561,8.8131;-4.5653,1.357,7.7653;-4.8457,-.7748,7.5608;-4.6165,-1.9266,8.0482;-5.7503,-.6449,6.9233;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264981126792</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">0.001251593736 0.000265535141 0.028514898589 0.008415340339</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122014411 -0.000215379 0.000319588 0.000446297 0.000881617 0.001229249 0.001453205 0.001682668 0.001960761 0.002293608 0.002441150 0.002996967 0.004007972 0.004501508 0.005216025 0.006146268 0.006465983 0.007579726 0.007805129 0.009440831 0.011713831 0.013982470 0.014720599 0.017303801 0.020793325 0.021910459 0.025004792 0.025491188 0.027466941 0.028669556 0.029780626 0.033408087 0.034072956 0.038535390 0.039925528 0.042312831 0.043618392 0.044109106 0.046089208 0.047919893 0.051693669 0.052432353 0.053723356 0.059610246 0.060658777 0.063696280 0.066011973 0.067684873 0.071141642 0.074024248 0.075002615 0.075752533 0.076313431 0.078444452 0.079492275 0.080909814 0.081478792 0.084323206 0.090000932 0.091206079 0.095818567 0.098946459 0.106683532 0.110568982 0.111223229 0.112223318 0.113559209 0.118523836 0.125813280 0.128216673 0.130418400 0.136118787 0.141254319 0.144229147 0.148418110 0.149564657 0.153762943 0.160605029 0.164479929 0.165672843 0.169502743 0.172760148 0.191837665 0.202911681 0.206829798 0.210542055 0.213914493 0.232710483 0.244667745 0.249930858 0.262224538 0.266278577 0.281130853 0.308573761 0.364732095 0.377335153 0.398511452 0.439244457 0.513810360 0.538081165 0.567122575 0.589164182 0.602921996 0.615188153 0.657800070 0.726839231 0.746938521 0.767187674 0.768478409 0.773961721 0.789960013 0.793917025 0.797083186 0.799172423 0.802461836 0.805058264 0.827907545 0.837610074 0.841345306 0.849243345 0.864734461 0.865631547 0.888030097 0.893407261 0.896227677 0.901390946 0.926700334 0.929169566 0.935897468 0.940502197 0.953491198 0.985383876 1.067393403 1.091817811 1.283293225</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.69625882" y3="-2.95027158" z3="1.3433267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.3733884" y3="-2.79560395" z3="0.48331517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.7456338" y3="-4.0187245" z3="1.61841089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66771029" y3="-2.73632347" z3="1.00625678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.09166849" y3="-2.06426689" z3="2.52065066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.00502789" y3="-1.0000975" z3="2.23028002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37548018" y3="-2.21506648" z3="3.3501752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.51007877" y3="-2.33880223" z3="3.02027169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.59085878" y3="-3.39021228" z3="3.34686403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22804851" y3="-2.20598491" z3="2.19066263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.93640937" y3="-1.43366932" z3="4.18460434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.97822727" y3="-1.67551515" z3="4.46535027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.90046642" y3="-0.37446247" z3="3.87948426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07155732" y3="-1.64776921" z3="5.39599195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13254352" y3="-0.90522025" z3="6.84376915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.56967535" y3="-1.71103498" z3="6.33661068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37708002" y3="-1.31448418" z3="7.84141994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.23976799" y3="0.3269715" z3="6.98314255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82095796" y3="1.15650583" z3="7.42819463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93404333" y3="0.67415569" z3="5.97752168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00290866" y3="0.07273255" z3="7.83320575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.58296014" y3="-0.76087954" z3="7.39245795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.31027042" y3="-0.27201025" z3="8.83765034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90654352" y3="1.29689084" z3="7.97754286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.3227825" y3="2.12924695" z3="8.41299393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21966401" y3="1.63681681" z3="6.97305679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14103133" y3="1.03702652" z3="8.83655439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76201613" y3="0.23136947" z3="8.4072046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77153686" y3="1.93907512" z3="8.92180577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85604644" y3="0.72855803" z3="9.85813767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.07366468" y3="-2.83846235" z3="5.9062709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26278883" y3="-2.6735417" z3="6.99198871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40040059" y3="-0.62201686" z3="6.05988826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.48860212" y3="0.37640898" z3="5.61505713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27295908" y3="1.79901059" z3="10.42161806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26398771" y3="1.75257323" z3="10.86832009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.002881" y3="1.86602066" z3="11.24617087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33796661" y3="2.73416905" z3="9.83723855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54158602" y3="0.57846304" z3="9.54640608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49551953" y3="-0.34211642" z3="10.15299711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.5672116" y3="0.63304045" z3="9.13655528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53692037" y3="0.45066105" z3="8.39368814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52096791" y3="0.35808705" z3="8.81264936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.57118727" y3="1.35618308" z3="7.76297348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85162306" y3="-0.77580616" z3="7.56454952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.62342191" y3="-1.92539019" z3="8.05551915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.75613244" y3="-0.64689636" z3="6.92654787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6963,-2.9503,1.3433;-3.3734,-2.7956,.4833;-2.7456,-4.0187,1.6184;-1.6677,-2.7363,1.0063;-3.0917,-2.0643,2.5207;-3.005,-1.0001,2.2303;-2.3755,-2.2151,3.3502;-4.5101,-2.3388,3.0203;-4.5909,-3.3902,3.3469;-5.228,-2.206,2.1907;-4.9364,-1.4337,4.1846;-5.9782,-1.6755,4.4654;-4.9005,-.3745,3.8795;-4.0716,-1.6478,5.396;-2.1325,-.9052,6.8438;-1.5697,-1.711,6.3366;-2.3771,-1.3145,7.8414;-1.2398,.327,6.9831;-1.821,1.1565,7.4282;-.934,.6742,5.9775;.0029,.0727,7.8332;.583,-.7609,7.3925;-.3103,-.272,8.8377;.9065,1.2969,7.9775;.3228,2.1292,8.413;1.2197,1.6368,6.9731;2.141,1.037,8.8366;2.762,.2314,8.4072;2.7715,1.9391,8.9218;1.856,.7286,9.8581;-4.0737,-2.8385,5.9063;-4.2628,-2.6735,6.992;-3.4004,-.622,6.0599;-3.4886,.3764,5.6151;-5.273,1.799,10.4216;-4.264,1.7526,10.8683;-6.0029,1.866,11.2462;-5.338,2.7342,9.8372;-5.5416,.5785,9.5464;-5.4955,-.3421,10.153;-6.5672,.633,9.1366;-4.5369,.4507,8.3937;-3.521,.3581,8.8126;-4.5712,1.3562,7.763;-4.8516,-.7758,7.5645;-4.6234,-1.9254,8.0555;-5.7561,-.6469,6.9265;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264990829559</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">0.001035832137 0.000229805551 0.031910663547 0.008417020990</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122016291 -0.000136010 0.000319480 0.000446007 0.000893863 0.001230737 0.001475584 0.001731812 0.001964767 0.002293640 0.002443684 0.002997214 0.004019553 0.004501449 0.005220946 0.006146668 0.006470352 0.007582857 0.007807207 0.009441239 0.011714366 0.013982742 0.014722113 0.017305775 0.020795054 0.021915974 0.025007779 0.025499326 0.027466961 0.028670324 0.029786623 0.033416983 0.034073230 0.038547533 0.039932543 0.042313204 0.043622626 0.044109619 0.046090976 0.047939663 0.051696418 0.052441200 0.053734136 0.059610077 0.060663083 0.063697940 0.066017168 0.067685094 0.071144197 0.074042761 0.075004034 0.075753586 0.076316684 0.078446191 0.079493849 0.080919950 0.081479961 0.084329405 0.090011126 0.091207032 0.095825677 0.098948941 0.106683895 0.110570059 0.111223359 0.112230729 0.113560091 0.118525164 0.125831375 0.128224172 0.130425407 0.136124113 0.141254386 0.144229263 0.148423183 0.149612148 0.153770452 0.160612001 0.164481673 0.165673129 0.169508156 0.172764502 0.191838581 0.202918269 0.206857672 0.210546783 0.213944035 0.232716105 0.244712654 0.249937966 0.262227033 0.266280699 0.281132760 0.308575520 0.364732086 0.377374964 0.398514006 0.439263577 0.513812708 0.538083449 0.567161679 0.589164260 0.602938153 0.615188950 0.657800225 0.726859320 0.746938698 0.767188541 0.768480790 0.773967749 0.789961958 0.794042969 0.797104987 0.799191588 0.802468801 0.805061489 0.827907832 0.837610968 0.841360782 0.849284658 0.864754632 0.865632484 0.888031212 0.893455608 0.896227725 0.901400096 0.926730081 0.929176183 0.935899494 0.940581922 0.953498096 0.985385221 1.067394747 1.091867289 1.283355564</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.67927703" y3="-2.93019262" z3="1.34967675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.35219266" y3="-2.78025255" z3="0.48722256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.71734215" y3="-3.99974554" z3="1.6222246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65184175" y3="-2.7044128" z3="1.01626244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.08694174" y3="-2.05009073" z3="2.52864088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01004339" y3="-0.98380142" z3="2.24285218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.37154195" y3="-2.19783435" z3="3.35945887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.50443958" y3="-2.33995992" z3="3.02334691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.57689773" y3="-3.39413154" z3="3.34601737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.22124279" y3="-2.2108733" z3="2.19222241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.94339885" y3="-1.44334588" z3="4.18916611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.98384438" y3="-1.69600706" z3="4.46601265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.91580029" y3="-0.38242052" z3="3.88830534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07920374" y3="-1.65505009" z3="5.40136616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.13774588" y3="-0.91124688" z3="6.84621024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.57682509" y3="-1.71960851" z3="6.34089138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3826567" y3="-1.31777904" z3="7.84553639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.24270857" y3="0.31979723" z3="6.98004876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82137273" y3="1.15196829" z3="7.42336167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.93878844" y3="0.66317573" z3="5.97263483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00113516" y3="0.06586828" z3="7.82798801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57869585" y3="-0.77078982" z3="7.38950634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3103203" y3="-0.27432351" z3="8.83454119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90670556" y3="1.2892534" z3="7.96562693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32364091" y3="2.12486283" z3="8.39738797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.22095646" y3="1.6246004" z3="6.9589474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1414243" y3="1.03189533" z3="8.82563383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76198438" y3="0.22302501" z3="8.39920981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.77276937" y3="1.93331366" z3="8.90442274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85734976" y3="0.72893033" z3="9.84931137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08157021" y3="-2.84491482" z3="5.91403373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.26852051" y3="-2.67761448" z3="6.99971708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4060187" y3="-0.62850102" z3="6.06248393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49360303" y3="0.36961352" z3="5.61597718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27308811" y3="1.80715792" z3="10.41848602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26350137" y3="1.76191884" z3="10.86412886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00196593" y3="1.87700946" z3="11.24392274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.33840618" y3="2.74050798" z3="9.83106708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.54334066" y3="0.58374489" z3="9.54726537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.49752917" y3="-0.33500088" z3="10.15686332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.56925734" y3="0.6375877" z3="9.13783397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.53963401" y3="0.45166649" z3="8.39396228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52321798" y3="0.36016416" z3="8.812177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.57403762" y3="1.35520072" z3="7.76024864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85584649" y3="-0.77740372" z3="7.56888112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.62696741" y3="-1.92643307" z3="8.06238802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7612153" y3="-0.65019082" z3="6.93188137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6793,-2.9302,1.3497;-3.3522,-2.7803,.4872;-2.7173,-3.9997,1.6222;-1.6518,-2.7044,1.0163;-3.0869,-2.0501,2.5286;-3.01,-.9838,2.2429;-2.3715,-2.1978,3.3595;-4.5044,-2.34,3.0233;-4.5769,-3.3941,3.346;-5.2212,-2.2109,2.1922;-4.9434,-1.4433,4.1892;-5.9838,-1.696,4.466;-4.9158,-.3824,3.8883;-4.0792,-1.6551,5.4014;-2.1377,-.9112,6.8462;-1.5768,-1.7196,6.3409;-2.3827,-1.3178,7.8455;-1.2427,.3198,6.98;-1.8214,1.152,7.4234;-.9388,.6632,5.9726;.0011,.0659,7.828;.5787,-.7708,7.3895;-.3103,-.2743,8.8345;.9067,1.2893,7.9656;.3236,2.1249,8.3974;1.221,1.6246,6.9589;2.1414,1.0319,8.8256;2.762,.223,8.3992;2.7728,1.9333,8.9044;1.8573,.7289,9.8493;-4.0816,-2.8449,5.914;-4.2685,-2.6776,6.9997;-3.406,-.6285,6.0625;-3.4936,.3696,5.616;-5.2731,1.8072,10.4185;-4.2635,1.7619,10.8641;-6.002,1.877,11.2439;-5.3384,2.7405,9.8311;-5.5433,.5837,9.5473;-5.4975,-.335,10.1569;-6.5693,.6376,9.1378;-4.5396,.4517,8.394;-3.5232,.3602,8.8122;-4.574,1.3552,7.7602;-4.8558,-.7774,7.5689;-4.627,-1.9264,8.0624;-5.7612,-.6502,6.9319;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.264998604212</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">0.001021830759 0.000194939653 0.029892647670 0.008414173938</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122017485 -0.000074080 0.000319229 0.000445826 0.000898006 0.001230577 0.001481720 0.001767046 0.001971317 0.002293923 0.002445627 0.002997062 0.004025429 0.004501338 0.005224377 0.006146912 0.006474494 0.007585934 0.007808108 0.009441504 0.011715074 0.013982844 0.014722350 0.017307485 0.020796835 0.021919983 0.025012569 0.025503968 0.027467000 0.028671457 0.029794507 0.033423118 0.034073492 0.038552673 0.039936066 0.042313776 0.043624862 0.044110461 0.046093941 0.047959596 0.051698435 0.052444644 0.053741098 0.059610314 0.060665874 0.063698768 0.066019623 0.067685549 0.071146006 0.074068156 0.075004997 0.075753681 0.076319032 0.078447021 0.079493937 0.080923044 0.081480062 0.084334531 0.090016353 0.091207531 0.095830515 0.098952373 0.106684948 0.110571165 0.111223352 0.112235147 0.113561078 0.118526175 0.125842050 0.128230154 0.130427627 0.136125102 0.141254468 0.144230038 0.148426890 0.149646949 0.153775073 0.160615091 0.164482576 0.165673404 0.169512426 0.172766881 0.191839257 0.202922802 0.206873154 0.210550144 0.213976888 0.232720039 0.244737158 0.249945334 0.262228505 0.266281186 0.281134817 0.308581342 0.364733075 0.377391889 0.398516676 0.439273568 0.513812785 0.538084723 0.567181381 0.589164400 0.602944628 0.615189556 0.657800452 0.726864351 0.746938818 0.767189409 0.768481951 0.773969995 0.789963387 0.794169544 0.797118360 0.799203596 0.802476921 0.805063197 0.827907992 0.837616214 0.841369888 0.849311543 0.864771510 0.865632640 0.888031279 0.893487572 0.896227789 0.901406197 0.926745792 0.929181510 0.935901027 0.940662253 0.953512050 0.985385962 1.067396103 1.091896490 1.283391317</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.66146761" y3="-2.9094767" z3="1.35635545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.33505955" y3="-2.75953875" z3="0.49300034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.69363328" y3="-3.98098866" z3="1.62243011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63463407" y3="-2.67452016" z3="1.02798686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.08020407" y3="-2.03998696" z3="2.53810725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.0100732" y3="-0.97194025" z3="2.25720918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.36712138" y3="-2.18530368" z3="3.37116046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.49721845" y3="-2.3427071" z3="3.02595663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.56227152" y3="-3.39802798" z3="3.34423232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.21172024" y3="-2.21610743" z3="2.19243452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.94731545" y3="-1.45325129" z3="4.19378482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.98637171" y3="-1.71507774" z3="4.46622582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.92684512" y3="-0.3915553" z3="3.89581712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.08540937" y3="-1.66184655" z3="5.40783585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14356183" y3="-0.91557914" z3="6.84946413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.58419299" y3="-1.72628118" z3="6.34611124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38698866" y3="-1.3179942" z3="7.85036421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.24686636" y3="0.31485667" z3="6.97826511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8235226" y3="1.14836019" z3="7.42182285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.94529075" y3="0.65588582" z3="5.96931292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00066363" y3="0.06123793" z3="7.8232085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57394386" y3="-0.77725939" z3="7.38461861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30951247" y3="-0.27617358" z3="8.83147088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90800746" y3="1.2830216" z3="7.95500427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.32939912" y3="2.12033369" z3="8.38821993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21739541" y3="1.61572895" z3="6.94660829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14609938" y3="1.02395617" z3="8.80930327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76178282" y3="0.21300019" z3="8.38171228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78035888" y3="1.92405284" z3="8.88474967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86565555" y3="0.72312391" z3="9.83457703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.08858911" y3="-2.85031341" z3="5.92345753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.27518145" y3="-2.68026702" z3="7.00849302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41232893" y3="-0.63390089" z3="6.06647304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.49968356" y3="0.36275219" z3="5.6172093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27637953" y3="1.81460128" z3="10.41483402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26665466" y3="1.7707085" z3="10.86019556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00487016" y3="1.88766275" z3="11.24013917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34177596" y3="2.74572984" z3="9.82413207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.5471852" y3="0.58831608" z3="9.54821147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50070349" y3="-0.32828278" z3="10.16083256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57344858" y3="0.64074551" z3="9.13959923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54447592" y3="0.45254609" z3="8.39464285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.52783389" y3="0.36180554" z3="8.81241899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.57904918" y3="1.35433553" z3="7.75851053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86153083" y3="-0.7786128" z3="7.57306983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63339032" y3="-1.92592367" z3="8.06978773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.76710146" y3="-0.65250737" z3="6.935995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6615,-2.9095,1.3564;-3.3351,-2.7595,.493;-2.6936,-3.981,1.6224;-1.6346,-2.6745,1.028;-3.0802,-2.04,2.5381;-3.0101,-.9719,2.2572;-2.3671,-2.1853,3.3712;-4.4972,-2.3427,3.026;-4.5623,-3.398,3.3442;-5.2117,-2.2161,2.1924;-4.9473,-1.4533,4.1938;-5.9864,-1.7151,4.4662;-4.9268,-.3916,3.8958;-4.0854,-1.6618,5.4078;-2.1436,-.9156,6.8495;-1.5842,-1.7263,6.3461;-2.387,-1.318,7.8504;-1.2469,.3149,6.9783;-1.8235,1.1484,7.4218;-.9453,.6559,5.9693;-.0007,.0612,7.8232;.5739,-.7773,7.3846;-.3095,-.2762,8.8315;.908,1.283,7.955;.3294,2.1203,8.3882;1.2174,1.6157,6.9466;2.1461,1.024,8.8093;2.7618,.213,8.3817;2.7804,1.9241,8.8847;1.8657,.7231,9.8346;-4.0886,-2.8503,5.9235;-4.2752,-2.6803,7.0085;-3.4123,-.6339,6.0665;-3.4997,.3628,5.6172;-5.2764,1.8146,10.4148;-4.2667,1.7707,10.8602;-6.0049,1.8877,11.2401;-5.3418,2.7457,9.8241;-5.5472,.5883,9.5482;-5.5007,-.3283,10.1608;-6.5734,.6407,9.1396;-4.5445,.4525,8.3946;-3.5278,.3618,8.8124;-4.579,1.3543,7.7585;-4.8615,-.7786,7.5731;-4.6334,-1.9259,8.0698;-5.7671,-.6525,6.936;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265005502117</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">0.000858189461 0.000145460405 0.030862112960 0.008426142207</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122018195 -0.000025842 0.000319136 0.000445449 0.000898817 0.001230509 0.001481291 0.001781950 0.001977120 0.002294775 0.002446690 0.002996990 0.004027936 0.004501234 0.005225562 0.006146953 0.006475687 0.007588366 0.007808998 0.009441906 0.011715909 0.013983145 0.014722366 0.017309520 0.020798691 0.021921468 0.025014810 0.025506205 0.027467035 0.028672042 0.029799079 0.033425892 0.034073797 0.038555390 0.039936649 0.042314294 0.043625430 0.044111264 0.046096198 0.047978432 0.051699545 0.052447095 0.053745361 0.059610433 0.060667069 0.063699418 0.066021590 0.067685811 0.071146655 0.074078343 0.075007239 0.075754668 0.076319950 0.078447269 0.079494026 0.080925405 0.081480211 0.084337622 0.090018729 0.091208315 0.095833412 0.098955587 0.106685954 0.110572380 0.111223310 0.112238486 0.113561383 0.118527002 0.125853540 0.128231051 0.130430067 0.136126189 0.141254617 0.144231302 0.148429020 0.149672475 0.153776334 0.160616737 0.164483483 0.165673622 0.169513882 0.172768301 0.191841527 0.202926283 0.206878707 0.210551131 0.213989840 0.232721400 0.244744634 0.249955146 0.262230194 0.266282372 0.281135215 0.308582011 0.364735652 0.377403526 0.398518895 0.439279948 0.513812717 0.538085572 0.567194462 0.589164996 0.602954711 0.615189618 0.657800535 0.726869448 0.746938978 0.767189927 0.768482729 0.773971295 0.789964321 0.794264730 0.797126570 0.799215460 0.802478851 0.805065785 0.827908062 0.837620885 0.841373783 0.849325537 0.864784598 0.865632963 0.888031381 0.893512124 0.896227891 0.901407384 0.926753440 0.929186986 0.935902194 0.940682412 0.953526220 0.985386383 1.067396190 1.091909664 1.283403924</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.64464939" y3="-2.88932244" z3="1.36357735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31440884" y3="-2.74322533" z3="0.49775009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.66686554" y3="-3.96163332" z3="1.62670262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.61884873" y3="-2.64365804" z3="1.03949664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.07504707" y3="-2.02641433" z3="2.54688513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01378068" y3="-0.9567311" z3="2.27033248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.36283831" y3="-2.16873234" z3="3.38145732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.49091028" y3="-2.34353493" z3="3.02918935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.54818494" y3="-3.40098512" z3="3.34373069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.20378371" y3="-2.22048226" z3="2.19378188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.95312683" y3="-1.46257371" z3="4.19836637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99088349" y3="-1.73409263" z3="4.4662902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.93992791" y3="-0.39943235" z3="3.90451693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0924321" y3="-1.66892861" z3="5.41368697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.14898474" y3="-0.921235" z3="6.85292888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59170662" y3="-1.73496814" z3="6.35226603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39277528" y3="-1.31966337" z3="7.85563983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.24980697" y3="0.30785304" z3="6.97583613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82384167" y3="1.1437702" z3="7.41820719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95031227" y3="0.64534935" z3="5.9650621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00185635" y3="0.05453404" z3="7.81801999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.57025498" y3="-0.78638065" z3="7.3805372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30841851" y3="-0.27914746" z3="8.82824439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.90885972" y3="1.2754324" z3="7.94326846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33193681" y3="2.1151831" z3="8.37491362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21682014" y3="1.60439378" z3="6.9327943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.14876421" y3="1.01798638" z3="8.79559656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76306699" y3="0.20465754" z3="8.36909557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.78409716" y3="1.91748708" z3="8.86549109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87085783" y3="0.7214522" z3="9.82276222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.09622314" y3="-2.8563116" z3="5.93195737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28106334" y3="-2.68367874" z3="7.01663735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4178651" y3="-0.64008601" z3="6.06968305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.50445056" y3="0.35581014" z3="5.61832167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.27878101" y3="1.82214652" z3="10.41145721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.26848584" y3="1.77990899" z3="10.8557309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00635715" y3="1.89725433" z3="11.23756803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34520356" y3="2.75169643" z3="9.81815704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55023045" y3="0.59312762" z3="9.54863092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.5033261" y3="-0.32165645" z3="10.16403586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.57682316" y3="0.64425757" z3="9.1405968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.54843028" y3="0.4537461" z3="8.3946048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.53135114" y3="0.36441548" z3="8.81167215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.5835546" y3="1.35349969" z3="7.75561096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86634631" y3="-0.77996921" z3="7.57710404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.63786056" y3="-1.9262071" z3="8.07674201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.77239933" y3="-0.65557441" z3="6.94041407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6446,-2.8893,1.3636;-3.3144,-2.7432,.4978;-2.6669,-3.9616,1.6267;-1.6188,-2.6437,1.0395;-3.075,-2.0264,2.5469;-3.0138,-.9567,2.2703;-2.3628,-2.1687,3.3815;-4.4909,-2.3435,3.0292;-4.5482,-3.401,3.3437;-5.2038,-2.2205,2.1938;-4.9531,-1.4626,4.1984;-5.9909,-1.7341,4.4663;-4.9399,-.3994,3.9045;-4.0924,-1.6689,5.4137;-2.149,-.9212,6.8529;-1.5917,-1.735,6.3523;-2.3928,-1.3197,7.8556;-1.2498,.3079,6.9758;-1.8238,1.1438,7.4182;-.9503,.6453,5.9651;-.0019,.0545,7.818;.5703,-.7864,7.3805;-.3084,-.2791,8.8282;.9089,1.2754,7.9433;.3319,2.1152,8.3749;1.2168,1.6044,6.9328;2.1488,1.018,8.7956;2.7631,.2047,8.3691;2.7841,1.9175,8.8655;1.8709,.7215,9.8228;-4.0962,-2.8563,5.932;-4.2811,-2.6837,7.0166;-3.4179,-.6401,6.0697;-3.5045,.3558,5.6183;-5.2788,1.8221,10.4115;-4.2685,1.7799,10.8557;-6.0064,1.8973,11.2376;-5.3452,2.7517,9.8182;-5.5502,.5931,9.5486;-5.5033,-.3217,10.164;-6.5768,.6443,9.1406;-4.5484,.4537,8.3946;-3.5314,.3644,8.8117;-4.5836,1.3535,7.7556;-4.8663,-.78,7.5771;-4.6379,-1.9262,8.0767;-5.7724,-.6556,6.9404;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265010588851</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">0.000724643999 0.000116762261 0.029516613826 0.008428082365</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122018728 0.000000662 0.000319217 0.000445131 0.000899841 0.001230280 0.001481056 0.001791841 0.001981845 0.002295128 0.002447310 0.002996927 0.004029303 0.004501113 0.005226288 0.006146945 0.006477023 0.007590109 0.007808472 0.009442196 0.011716789 0.013983319 0.014722023 0.017310923 0.020800230 0.021922901 0.025017976 0.025508366 0.027467072 0.028672603 0.029804156 0.033427712 0.034073942 0.038555822 0.039937110 0.042314676 0.043625777 0.044112432 0.046098493 0.047990391 0.051700329 0.052447724 0.053747581 0.059610747 0.060667907 0.063699941 0.066022508 0.067686156 0.071147218 0.074089554 0.075007590 0.075754624 0.076320611 0.078447417 0.079494309 0.080925807 0.081480566 0.084339976 0.090019625 0.091208942 0.095834974 0.098958116 0.106687056 0.110573137 0.111223304 0.112239893 0.113561802 0.118527583 0.125857863 0.128232050 0.130429899 0.136126007 0.141254761 0.144232599 0.148430412 0.149686733 0.153777092 0.160618397 0.164484111 0.165673768 0.169515252 0.172769104 0.191841938 0.202927980 0.206882063 0.210552078 0.214004531 0.232722251 0.244750087 0.249960828 0.262231253 0.266282857 0.281135854 0.308584164 0.364737568 0.377406203 0.398520155 0.439282439 0.513812622 0.538086019 0.567198592 0.589165170 0.602958156 0.615189637 0.657800821 0.726870064 0.746939083 0.767190275 0.768483160 0.773971737 0.789964753 0.794329708 0.797129989 0.799219837 0.802480806 0.805066440 0.827908075 0.837629576 0.841376249 0.849333290 0.864791859 0.865633047 0.888031444 0.893525272 0.896228038 0.901408398 0.926756021 0.929189575 0.935902950 0.940708530 0.953537509 0.985386900 1.067396401 1.091914746 1.283409130</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.6266769" y3="-2.86908667" z3="1.3710168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.29609784" y3="-2.72380794" z3="0.50390646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.64231291" y3="-3.94297457" z3="1.62864842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.60170879" y3="-2.61414143" z3="1.05184518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.0682281" y3="-2.01577882" z3="2.5564432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01406375" y3="-0.9444984" z3="2.2844943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.35856414" y3="-2.15564758" z3="3.39331137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.483457" y3="-2.34567691" z3="3.03186269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.53339394" y3="-3.40436246" z3="3.34216558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.19399802" y3="-2.22509994" z3="2.19407669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.95698075" y3="-1.47193423" z3="4.20253082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99328987" y3="-1.75254344" z3="4.46590401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.95092866" y3="-0.40809908" z3="3.91157502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09884911" y3="-1.67536771" z3="5.4198099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15498283" y3="-0.92556529" z3="6.85638605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.59939908" y3="-1.7418013" z3="6.35775526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39770159" y3="-1.32003584" z3="7.86074403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.25393395" y3="0.30274431" z3="6.97391501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82561605" y3="1.14027324" z3="7.41638521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.95712978" y3="0.63756625" z3="5.96148541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00359277" y3="0.0495333" z3="7.81273706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.5654362" y3="-0.79341709" z3="7.37538219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30734164" y3="-0.28113981" z3="8.82476706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.910033" y3="1.26890015" z3="7.93191617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.33702939" y3="2.11051176" z3="8.36447964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2139975" y3="1.59526362" z3="6.91961645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1530549" y3="1.01023411" z3="8.77926801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76319726" y3="0.19485555" z3="8.35173683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.79081765" y3="1.90847828" z3="8.84519487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87875006" y3="0.71590767" z3="9.80810068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.10344206" y3="-2.86158377" z3="5.94070281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.28773637" y3="-2.68656112" z3="7.02483471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.42427561" y3="-0.64533374" z3="6.07368366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51056199" y3="0.34947414" z3="5.61998155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28198271" y3="1.82936136" z3="10.40825262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27154335" y3="1.78829962" z3="10.85228865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.00915762" y3="1.9076607" z3="11.23425478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.34829841" y3="2.75674927" z3="9.81176124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55419711" y3="0.5976263" z3="9.54975795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50695463" y3="-0.31512981" z3="10.16806059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58105859" y3="0.6476076" z3="9.14230244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.55327281" y3="0.45454982" z3="8.3955387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.53596092" y3="0.36594211" z3="8.81220223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.58845611" y3="1.35260171" z3="7.7541513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87212373" y3="-0.78119764" z3="7.58141263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.64409798" y3="-1.92610664" z3="8.0838889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7784325" y3="-0.65791239" z3="6.94481671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6267,-2.8691,1.371;-3.2961,-2.7238,.5039;-2.6423,-3.943,1.6286;-1.6017,-2.6141,1.0518;-3.0682,-2.0158,2.5564;-3.0141,-.9445,2.2845;-2.3586,-2.1556,3.3933;-4.4835,-2.3457,3.0319;-4.5334,-3.4044,3.3422;-5.194,-2.2251,2.1941;-4.957,-1.4719,4.2025;-5.9933,-1.7525,4.4659;-4.9509,-.4081,3.9116;-4.0988,-1.6754,5.4198;-2.155,-.9256,6.8564;-1.5994,-1.7418,6.3578;-2.3977,-1.32,7.8607;-1.2539,.3027,6.9739;-1.8256,1.1403,7.4164;-.9571,.6376,5.9615;-.0036,.0495,7.8127;.5654,-.7934,7.3754;-.3073,-.2811,8.8248;.91,1.2689,7.9319;.337,2.1105,8.3645;1.214,1.5953,6.9196;2.1531,1.0102,8.7793;2.7632,.1949,8.3517;2.7908,1.9085,8.8452;1.8788,.7159,9.8081;-4.1034,-2.8616,5.9407;-4.2877,-2.6866,7.0248;-3.4243,-.6453,6.0737;-3.5106,.3495,5.62;-5.282,1.8294,10.4083;-4.2715,1.7883,10.8523;-6.0092,1.9077,11.2343;-5.3483,2.7567,9.8118;-5.5542,.5976,9.5498;-5.507,-.3151,10.1681;-6.5811,.6476,9.1423;-4.5533,.4545,8.3955;-3.536,.3659,8.8122;-4.5885,1.3526,7.7542;-4.8721,-.7812,7.5814;-4.6441,-1.9261,8.0839;-5.7784,-.6579,6.9448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265014518900</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">0.000522634683 0.000082550451 0.030659616691 0.008440178284</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122019111 0.000016846 0.000319637 0.000444735 0.000900869 0.001230302 0.001480692 0.001795168 0.001984605 0.002295956 0.002447701 0.002996942 0.004030499 0.004501016 0.005226287 0.006146851 0.006477115 0.007591467 0.007808064 0.009442595 0.011717318 0.013983743 0.014721959 0.017312472 0.020801689 0.021923410 0.025019190 0.025510176 0.027467096 0.028672723 0.029806381 0.033428486 0.034074051 0.038556050 0.039937309 0.042314927 0.043625843 0.044113253 0.046099823 0.047999348 0.051700773 0.052448547 0.053748813 0.059610659 0.060668444 0.063700398 0.066023384 0.067686317 0.071147306 0.074092273 0.075008478 0.075755067 0.076320851 0.078447503 0.079494498 0.080926459 0.081480696 0.084341674 0.090020050 0.091209655 0.095836009 0.098960028 0.106687774 0.110573764 0.111223269 0.112240836 0.113561912 0.118528001 0.125862231 0.128231649 0.130430083 0.136125996 0.141254974 0.144233680 0.148431024 0.149696166 0.153777137 0.160620099 0.164484830 0.165673905 0.169515743 0.172769623 0.191843374 0.202929099 0.206883365 0.210552413 0.214009350 0.232722399 0.244751822 0.249968097 0.262232531 0.266283364 0.281136121 0.308584996 0.364739762 0.377408325 0.398520831 0.439284202 0.513812580 0.538086296 0.567200792 0.589166722 0.602963256 0.615189662 0.657800887 0.726871094 0.746939224 0.767190416 0.768483371 0.773972164 0.789964993 0.794365977 0.797131849 0.799223877 0.802480949 0.805067043 0.827908072 0.837635547 0.841377583 0.849337013 0.864795643 0.865633267 0.888031493 0.893533913 0.896228209 0.901408634 0.926756771 0.929192167 0.935903459 0.940712129 0.953544834 0.985387914 1.067396454 1.091915807 1.283410171</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.27677168" y3="-2.70647751" z3="0.50897777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.616676" y3="-3.92335818" z3="1.63242052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58641946" y3="-2.58348181" z3="1.06325618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.06294236" y3="-2.00273353" z3="2.56520522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01741683" y3="-0.92998978" z3="2.29738577">
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                        </atom>
                        <atom elementType="H" id="a7" x3="-2.35401171" y3="-2.13951413" z3="3.40349638">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-4.47671936" y3="-2.34674209" z3="3.03526566">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-4.5187621" y3="-3.40718748" z3="3.34203216">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-5.18564199" y3="-2.22973963" z3="2.19562998">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9112646" y3="1.26148749" z3="7.92052602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34076727" y3="2.10527246" z3="8.35266258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.21238174" y3="1.5845682" z3="6.90621228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.15679582" y3="1.00343087" z3="8.76433279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.8857938" y3="0.71250865" z3="9.79495464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.11051139" y3="-2.8673718" z3="5.94973285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.29360473" y3="-2.6895885" z3="7.03336542">
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                        </atom>
                        <atom elementType="C" id="a33" x3="-3.42955998" y3="-0.65129059" z3="6.07723984">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-3.51509695" y3="0.34249413" z3="5.62116592">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01188312" y3="1.91695104" z3="11.2312712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.35330501" y3="2.76240735" z3="9.80534486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.55789695" y3="0.60213497" z3="9.55007591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.50965226" y3="-0.30869326" z3="10.17120334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58517759" y3="0.65027291" z3="9.14341674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.5579426" y3="0.45586246" z3="8.39532946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.54015078" y3="0.36896063" z3="8.81120984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87724446" y3="-0.78246841" z3="7.58526226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.6491149" y3="-1.925972" z3="8.09093195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.78379521" y3="-0.66098823" z3="6.94861313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.6102,-2.8486,1.3781;-3.2768,-2.7065,.509;-2.6167,-3.9234,1.6324;-1.5864,-2.5835,1.0633;-3.0629,-2.0027,2.5652;-3.0174,-.93,2.2974;-2.354,-2.1395,3.4035;-4.4767,-2.3467,3.0353;-4.5188,-3.4072,3.342;-5.1856,-2.2297,2.1956;-4.9619,-1.4814,4.2073;-5.9967,-1.7714,4.4661;-4.9629,-.4163,3.92;-4.1052,-1.6824,5.426;-2.1603,-.9307,6.8605;-1.6068,-1.7503,6.3651;-2.4033,-1.3204,7.8668;-1.2568,.2961,6.9718;-1.8258,1.1361,7.4131;-.962,.6273,5.9576;-.0046,.0432,7.8079;.5619,-.802,7.3713;-.3059,-.284,8.8218;.9113,1.2615,7.9205;.3408,2.1053,8.3527;1.2124,1.5846,6.9062;2.1568,1.0034,8.7643;2.7647,.186,8.3369;2.7959,1.901,8.8254;1.8858,.7125,9.795;-4.1105,-2.8674,5.9497;-4.2936,-2.6896,7.0334;-3.4296,-.6513,6.0772;-3.5151,.3425,5.6212;-5.2856,1.8368,10.4045;-4.2746,1.7978,10.8475;-6.0119,1.917,11.2313;-5.3533,2.7624,9.8053;-5.5579,.6021,9.5501;-5.5097,-.3087,10.1712;-6.5852,.6503,9.1434;-4.5579,.4559,8.3953;-3.5402,.369,8.8112;-4.594,1.3519,7.7512;-4.8772,-.7825,7.5853;-4.6491,-1.926,8.0909;-5.7838,-.661,6.9486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265016924577</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">0.000419226821 0.000071921919 0.027124646648 0.008375290566</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122019453 0.000022671 0.000321399 0.000444464 0.000903622 0.001230270 0.001480169 0.001798117 0.001986748 0.002296285 0.002448111 0.002996893 0.004031427 0.004500898 0.005226306 0.006146732 0.006477402 0.007592310 0.007807067 0.009442884 0.011717761 0.013983968 0.014721697 0.017313414 0.020803127 0.021924156 0.025021134 0.025512157 0.027467124 0.028672837 0.029809065 0.033429272 0.034074105 0.038556132 0.039937523 0.042315057 0.043625919 0.044114388 0.046101139 0.048003950 0.051701120 0.052448900 0.053749415 0.059610481 0.060668977 0.063700874 0.066023836 0.067686486 0.071147452 0.074096049 0.075008903 0.075754944 0.076321110 0.078447576 0.079494587 0.080926549 0.081480871 0.084343133 0.090020235 0.091210328 0.095836674 0.098961493 0.106688438 0.110574052 0.111223257 0.112241089 0.113562194 0.118528285 0.125862736 0.128231662 0.130429568 0.136125965 0.141255070 0.144234436 0.148431439 0.149700588 0.153777207 0.160621354 0.164485449 0.165674008 0.169516393 0.172769967 0.191843495 0.202929665 0.206884855 0.210552953 0.214017252 0.232722543 0.244753986 0.249973826 0.262233242 0.266284082 0.281136824 0.308587220 0.364740705 0.377408543 0.398521052 0.439284742 0.513812482 0.538086473 0.567201095 0.589167167 0.602964289 0.615189648 0.657801233 0.726871307 0.746939313 0.767190470 0.768483554 0.773972364 0.789965055 0.794385732 0.797132372 0.799224699 0.802481291 0.805067054 0.827908093 0.837643544 0.841378785 0.849339084 0.864796636 0.865633410 0.888031534 0.893537036 0.896228308 0.901409552 0.926756916 0.929193186 0.935903879 0.940721269 0.953548633 0.985388538 1.067396628 1.091916028 1.283410909</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.59183491" y3="-2.8299502" z3="1.3872339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.25653672" y3="-2.68888305" z3="0.51598222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.5921103" y3="-3.90565699" z3="1.636843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.56875153" y3="-2.55635717" z3="1.07783689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05559874" y3="-1.99241113" z3="2.57550261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01643556" y3="-0.91848118" z3="2.31206071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.35001824" y3="-2.12721332" z3="3.41659716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46894885" y3="-2.34785794" z3="3.03768028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.50470112" y3="-3.40936032" z3="3.34030713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.1747941" y3="-2.2328262" z3="2.19521062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.96537027" y3="-1.48950363" z3="4.21042396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99890948" y3="-1.78773262" z3="4.46422605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97283733" y3="-0.42395814" z3="3.9260704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11187708" y3="-1.68791861" z3="5.43150145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16688603" y3="-0.9346969" z3="6.86414014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.61527519" y3="-1.75699101" z3="6.37105053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40927312" y3="-1.32026894" z3="7.87212152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26113419" y3="0.29117035" z3="6.96989202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82743575" y3="1.13274792" z3="7.41169823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.96957988" y3="0.61989007" z3="5.95389189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00617855" y3="0.0380161" z3="7.8017544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55696897" y3="-0.80915949" z3="7.36494381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30419592" y3="-0.28633849" z3="8.81752814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9124967" y3="1.25478553" z3="7.90821034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34552927" y3="2.10033035" z3="8.34116155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20994916" y3="1.57537752" z3="6.89203081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16126905" y3="0.99599572" z3="8.74716392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76562521" y3="0.17682737" z3="8.31845003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80239784" y3="1.89239453" z3="8.80397621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89410313" y3="0.70715507" z3="9.77938774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.11817354" y3="-2.87189371" z3="5.95753533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30063139" y3="-2.69214408" z3="7.0405568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43633267" y3="-0.6558851" z3="6.0811535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52141506" y3="0.33706071" z3="5.62311144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.28889123" y3="1.84282722" z3="10.40256585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.27768109" y3="1.80461322" z3="10.84507926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.01466971" y3="1.92553711" z3="11.2293739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.35657311" y3="2.76684669" z3="9.80098695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56216852" y3="0.60617599" z3="9.55150221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51376736" y3="-0.30305751" z3="10.17488039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.58969167" y3="0.65365138" z3="9.14541952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56315264" y3="0.45670377" z3="8.39648606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.5451088" y3="0.37030956" z3="8.81186801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.59931009" y3="1.35125428" z3="7.75027945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8835293" y3="-0.78331374" z3="7.58939593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65580305" y3="-1.92581006" z3="8.09742503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79024128" y3="-0.66266366" z3="6.95285457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5918,-2.83,1.3872;-3.2565,-2.6889,.516;-2.5921,-3.9057,1.6368;-1.5688,-2.5564,1.0778;-3.0556,-1.9924,2.5755;-3.0164,-.9185,2.3121;-2.35,-2.1272,3.4166;-4.4689,-2.3479,3.0377;-4.5047,-3.4094,3.3403;-5.1748,-2.2328,2.1952;-4.9654,-1.4895,4.2104;-5.9989,-1.7877,4.4642;-4.9728,-.424,3.9261;-4.1119,-1.6879,5.4315;-2.1669,-.9347,6.8641;-1.6153,-1.757,6.3711;-2.4093,-1.3203,7.8721;-1.2611,.2912,6.9699;-1.8274,1.1327,7.4117;-.9696,.6199,5.9539;-.0062,.038,7.8018;.557,-.8092,7.3649;-.3042,-.2863,8.8175;.9125,1.2548,7.9082;.3455,2.1003,8.3412;1.2099,1.5754,6.892;2.1613,.996,8.7472;2.7656,.1768,8.3185;2.8024,1.8924,8.804;1.8941,.7072,9.7794;-4.1182,-2.8719,5.9575;-4.3006,-2.6921,7.0406;-3.4363,-.6559,6.0812;-3.5214,.3371,5.6231;-5.2889,1.8428,10.4026;-4.2777,1.8046,10.8451;-6.0147,1.9255,11.2294;-5.3566,2.7668,9.801;-5.5622,.6062,9.5515;-5.5138,-.3031,10.1749;-6.5897,.6537,9.1454;-4.5632,.4567,8.3965;-3.5451,.3703,8.8119;-4.5993,1.3513,7.7503;-4.8835,-.7833,7.5894;-4.6558,-1.9258,8.0974;-5.7902,-.6627,6.9529;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265018173455</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">0.000306261141 0.000059803316 0.033006679232 0.008464375652</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122019720 0.000012646 0.000327477 0.000444549 0.000913819 0.001230641 0.001479850 0.001799024 0.001988163 0.002297217 0.002448627 0.002996900 0.004032700 0.004500802 0.005226273 0.006146571 0.006477352 0.007593223 0.007806422 0.009443209 0.011718145 0.013984523 0.014721589 0.017314369 0.020804713 0.021924680 0.025021924 0.025514112 0.027467208 0.028672798 0.029810465 0.033429927 0.034074166 0.038556381 0.039937673 0.042315125 0.043626055 0.044115384 0.046102017 0.048007098 0.051701357 0.052449892 0.053749759 0.059610230 0.060669530 0.063701382 0.066024488 0.067686762 0.071147393 0.074096544 0.075009186 0.075755143 0.076321269 0.078447713 0.079494563 0.080926966 0.081480938 0.084344967 0.090020309 0.091211085 0.095837329 0.098962577 0.106688995 0.110574283 0.111223236 0.112241256 0.113562331 0.118528430 0.125863443 0.128231385 0.130429253 0.136126122 0.141255156 0.144234964 0.148431580 0.149703354 0.153777196 0.160622479 0.164486547 0.165674146 0.169516751 0.172770269 0.191843788 0.202930052 0.206886397 0.210553386 0.214022173 0.232722599 0.244755342 0.249978182 0.262233940 0.266284370 0.281137790 0.308587863 0.364741602 0.377408751 0.398521107 0.439285280 0.513812436 0.538086596 0.567201021 0.589168998 0.602965421 0.615189654 0.657801293 0.726871435 0.746939435 0.767190503 0.768483665 0.773972805 0.789965085 0.794394963 0.797132826 0.799225887 0.802481270 0.805067228 0.827908140 0.837650091 0.841380052 0.849340394 0.864796702 0.865633752 0.888031585 0.893538323 0.896228514 0.901411659 0.926757372 0.929194542 0.935904365 0.940722431 0.953549993 0.985397006 1.067396954 1.091916836 1.283411959</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.57743222" y3="-2.80787623" z3="1.39202152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.24129728" y3="-2.66997798" z3="0.52004908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.56769397" y3="-3.88486855" z3="1.63807486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5561206" y3="-2.52335049" z3="1.08544035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05147367" y3="-1.97898739" z3="2.58269808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02216256" y3="-0.90338659" z3="2.32301457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34502284" y3="-2.10994604" z3="3.42408962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4623223" y3="-2.3500114" z3="3.04175431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.48867656" y3="-3.41327239" z3="3.34131389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.16801395" y3="-2.23937023" z3="2.19843739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.96974723" y3="-1.50029718" z3="4.21638785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00139334" y3="-1.80851829" z3="4.46646732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98502209" y3="-0.43342737" z3="3.93542788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11677637" y3="-1.69589342" z3="5.43834489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17129451" y3="-0.93965806" z3="6.86903248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62156032" y3="-1.76544716" z3="6.37993941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41408514" y3="-1.31961334" z3="7.87898562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26311383" y3="0.28474668" z3="6.96822445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.8269601" y3="1.12922347" z3="7.40766001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97302855" y3="0.60871466" z3="5.95037102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00697946" y3="0.0321606" z3="7.79844829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55373505" y3="-0.81760499" z3="7.36324775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30318021" y3="-0.28818427" z3="8.81602758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91393269" y3="1.24764309" z3="7.89839694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35024187" y3="2.09557958" z3="8.33130024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20784789" y3="1.56503735" z3="6.88026822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16513471" y3="0.98833878" z3="8.73315081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76643666" y3="0.16680237" z3="8.3041999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.8078471" y3="1.88394702" z3="8.78550153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90138023" y3="0.70249841" z3="9.76714479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.12345785" y3="-2.87845542" z3="5.96760812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30533369" y3="-2.69546142" z3="7.05019513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44047225" y3="-0.66231578" z3="6.08496787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52504026" y3="0.32933725" z3="5.62413156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29313422" y3="1.85121478" z3="10.39710046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28135805" y3="1.81593991" z3="10.838666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0181801" y3="1.93631696" z3="11.22446588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36246419" y3="2.77284075" z3="9.79192344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56595482" y3="0.61084466" z3="9.55108407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51604049" y3="-0.2959586" z3="10.17797099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59396291" y3="0.65557476" z3="9.14582478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56781724" y3="0.45800539" z3="8.39558402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.54923247" y3="0.37398504" z3="8.81019705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.60524983" y3="1.35020746" z3="7.74618381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88801028" y3="-0.78509299" z3="7.59302548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66008482" y3="-1.92577882" z3="8.10488966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79488967" y3="-0.66686728" z3="6.95611288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5774,-2.8079,1.392;-3.2413,-2.67,.52;-2.5677,-3.8849,1.6381;-1.5561,-2.5234,1.0854;-3.0515,-1.979,2.5827;-3.0222,-.9034,2.323;-2.345,-2.1099,3.4241;-4.4623,-2.35,3.0418;-4.4887,-3.4133,3.3413;-5.168,-2.2394,2.1984;-4.9697,-1.5003,4.2164;-6.0014,-1.8085,4.4665;-4.985,-.4334,3.9354;-4.1168,-1.6959,5.4383;-2.1713,-.9397,6.869;-1.6216,-1.7654,6.3799;-2.4141,-1.3196,7.879;-1.2631,.2847,6.9682;-1.827,1.1292,7.4077;-.973,.6087,5.9504;-.007,.0322,7.7984;.5537,-.8176,7.3632;-.3032,-.2882,8.816;.9139,1.2476,7.8984;.3502,2.0956,8.3313;1.2078,1.565,6.8803;2.1651,.9883,8.7332;2.7664,.1668,8.3042;2.8078,1.8839,8.7855;1.9014,.7025,9.7671;-4.1235,-2.8785,5.9676;-4.3053,-2.6955,7.0502;-3.4405,-.6623,6.085;-3.525,.3293,5.6241;-5.2931,1.8512,10.3971;-4.2814,1.8159,10.8387;-6.0182,1.9363,11.2245;-5.3625,2.7728,9.7919;-5.566,.6108,9.5511;-5.516,-.296,10.178;-6.594,.6556,9.1458;-4.5678,.458,8.3956;-3.5492,.374,8.8102;-4.6052,1.3502,7.7462;-4.888,-.7851,7.593;-4.6601,-1.9258,8.1049;-5.7949,-.6669,6.9561;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265017558961</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">0.000533164567 0.000118219759 0.023834941706 0.008413870147</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122019994 -0.000031653 0.000342661 0.000446688 0.000963216 0.001231348 0.001480685 0.001800701 0.001989514 0.002297717 0.002449291 0.002996889 0.004034225 0.004500668 0.005226244 0.006146456 0.006477075 0.007593802 0.007805527 0.009443525 0.011719074 0.013985035 0.014721358 0.017315274 0.020807572 0.021925731 0.025023825 0.025517370 0.027467535 0.028672749 0.029813266 0.033431625 0.034074260 0.038557512 0.039938409 0.042315145 0.043626385 0.044117356 0.046103180 0.048008462 0.051701678 0.052451613 0.053749948 0.059609935 0.060669962 0.063702588 0.066024775 0.067687342 0.071147315 0.074097511 0.075016551 0.075755043 0.076321471 0.078448076 0.079494727 0.080927251 0.081481189 0.084346434 0.090020475 0.091211853 0.095837675 0.098963542 0.106689551 0.110574391 0.111223194 0.112241306 0.113562784 0.118528477 0.125862643 0.128232449 0.130429012 0.136127635 0.141255164 0.144235355 0.148431736 0.149704509 0.153777165 0.160625130 0.164488530 0.165674308 0.169517385 0.172770474 0.191844530 0.202930565 0.206891759 0.210555110 0.214039578 0.232722687 0.244756750 0.249999200 0.262234390 0.266285932 0.281143984 0.308598631 0.364741792 0.377409434 0.398521108 0.439285615 0.513812288 0.538086781 0.567201350 0.589169974 0.602965443 0.615189687 0.657801618 0.726872918 0.746939509 0.767190660 0.768483864 0.773973312 0.789965078 0.794399593 0.797133098 0.799226123 0.802481928 0.805069979 0.827908211 0.837662933 0.841382363 0.849341762 0.864798353 0.865634831 0.888031636 0.893538328 0.896228632 0.901422613 0.926759289 0.929195280 0.935906092 0.940730463 0.953550010 0.985417174 1.067399062 1.091918897 1.283412730</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.55829077" y3="-2.79340413" z3="1.40484051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.21746233" y3="-2.65549399" z3="0.52894876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.54547684" y3="-3.87017826" z3="1.64684816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53692845" y3="-2.50353686" z3="1.10588702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.04276709" y3="-1.97059421" z3="2.59502307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01666874" y3="-0.89481375" z3="2.33954534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34228451" y3="-2.1012229" z3="3.44084646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45437159" y3="-2.34850914" z3="3.04317333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.47784187" y3="-3.41211807" z3="3.33833938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.15458445" y3="-2.2379434" z3="2.19561051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97210574" y3="-1.50484429" z3="4.21727407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00293373" y3="-1.81872236" z3="4.4613032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99153398" y3="-0.43815144" z3="3.9391512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12404076" y3="-1.69888662" z3="5.44260229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17882408" y3="-0.94294003" z3="6.87279089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63145321" y3="-1.77187082" z3="6.38603094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42140513" y3="-1.31875634" z3="7.8845538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26792586" y3="0.28012168" z3="6.96635751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82845367" y3="1.12571027" z3="7.40798288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.98200862" y3="0.6029995" z3="5.94672409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00782955" y3="0.02676684" z3="7.79039674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54926397" y3="-0.82429747" z3="7.35346477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.29950819" y3="-0.29173353" z3="8.80986679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91583151" y3="1.24089879" z3="7.88411609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35480574" y3="2.08989801" z3="8.31806594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20628284" y3="1.55622215" z3="6.86413024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.1709625" y3="0.98210861" z3="8.7139478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76970351" y3="0.15982924" z3="8.2833158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81518627" y3="1.87670314" z3="8.7618615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91152874" y3="0.69806561" z3="9.74936286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.13237735" y3="-2.88080748" z3="5.97321912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31339333" y3="-2.69702389" z3="7.05499371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4479839" y3="-0.66525" z3="6.08896102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53171368" y3="0.32603665" z3="5.62709327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29787551" y3="1.85461376" z3="10.3974882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28573764" y3="1.82010209" z3="10.83810508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02211648" y3="1.94048708" z3="11.22527211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.3682049" y3="2.77547808" z3="9.79141079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57103329" y3="0.61327027" z3="9.55341728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52050262" y3="-0.29263106" z3="10.18137926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59930612" y3="0.65748452" z3="9.14891414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57395817" y3="0.45872746" z3="8.39751707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55512062" y3="0.37480619" z3="8.8114619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.61167429" y3="1.35011347" z3="7.74707264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89531451" y3="-0.78513833" z3="7.59682625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66798757" y3="-1.92531704" z3="8.10998092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80204999" y3="-0.66692073" z3="6.95987709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5583,-2.7934,1.4048;-3.2175,-2.6555,.5289;-2.5455,-3.8702,1.6468;-1.5369,-2.5035,1.1059;-3.0428,-1.9706,2.595;-3.0167,-.8948,2.3395;-2.3423,-2.1012,3.4408;-4.4544,-2.3485,3.0432;-4.4778,-3.4121,3.3383;-5.1546,-2.2379,2.1956;-4.9721,-1.5048,4.2173;-6.0029,-1.8187,4.4613;-4.9915,-.4382,3.9392;-4.124,-1.6989,5.4426;-2.1788,-.9429,6.8728;-1.6315,-1.7719,6.386;-2.4214,-1.3188,7.8846;-1.2679,.2801,6.9664;-1.8285,1.1257,7.408;-.982,.603,5.9467;-.0078,.0268,7.7904;.5493,-.8243,7.3535;-.2995,-.2917,8.8099;.9158,1.2409,7.8841;.3548,2.0899,8.3181;1.2063,1.5562,6.8641;2.171,.9821,8.7139;2.7697,.1598,8.2833;2.8152,1.8767,8.7619;1.9115,.6981,9.7494;-4.1324,-2.8808,5.9732;-4.3134,-2.697,7.055;-3.448,-.6653,6.089;-3.5317,.326,5.6271;-5.2979,1.8546,10.3975;-4.2857,1.8201,10.8381;-6.0221,1.9405,11.2253;-5.3682,2.7755,9.7914;-5.571,.6133,9.5534;-5.5205,-.2926,10.1814;-6.5993,.6575,9.1489;-4.574,.4587,8.3975;-3.5551,.3748,8.8115;-4.6117,1.3501,7.7471;-4.8953,-.7851,7.5968;-4.668,-1.9253,8.11;-5.802,-.6669,6.9599;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265015545828</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">0.000955586247 0.000171017936 0.034905377114 0.008379458893</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122020190 -0.000132375 0.000351262 0.000449089 0.001102960 0.001234654 0.001491809 0.001803797 0.001990912 0.002299091 0.002450492 0.002996980 0.004037786 0.004500592 0.005226356 0.006147131 0.006477170 0.007594737 0.007805823 0.009443785 0.011722360 0.013986331 0.014721105 0.017315774 0.020813485 0.021928146 0.025025164 0.025523313 0.027468763 0.028672739 0.029816831 0.033435080 0.034074437 0.038560213 0.039940679 0.042315315 0.043627756 0.044120348 0.046103963 0.048009441 0.051702065 0.052458991 0.053750075 0.059612442 0.060670412 0.063706271 0.066025587 0.067689859 0.071147675 0.074097972 0.075037381 0.075755538 0.076321619 0.078449020 0.079496633 0.080928136 0.081483065 0.084349465 0.090021027 0.091213024 0.095838342 0.098963941 0.106690742 0.110574478 0.111223199 0.112241524 0.113563300 0.118528542 0.125862586 0.128236133 0.130429068 0.136131585 0.141255173 0.144235603 0.148432237 0.149705073 0.153777196 0.160633897 0.164495457 0.165675288 0.169518039 0.172770782 0.191845901 0.202930895 0.206906951 0.210558854 0.214077586 0.232723081 0.244758318 0.250049028 0.262234714 0.266286994 0.281164943 0.308618581 0.364741890 0.377410550 0.398521115 0.439286125 0.513812453 0.538087085 0.567203395 0.589173989 0.602966566 0.615189926 0.657801705 0.726876494 0.746939591 0.767191463 0.768485679 0.773974545 0.789965075 0.794401581 0.797134024 0.799226627 0.802484399 0.805081077 0.827908282 0.837687938 0.841388554 0.849344952 0.864811243 0.865639674 0.888031781 0.893539351 0.896229239 0.901459877 0.926769092 0.929196564 0.935912238 0.940738031 0.953550767 0.985498459 1.067408036 1.091923432 1.283413646</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.54388072" y3="-2.77099849" z3="1.40725907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.20425849" y3="-2.63707669" z3="0.53201873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.51916127" y3="-3.84992689" z3="1.64583629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52477108" y3="-2.46863149" z3="1.10938026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.03865756" y3="-1.95785831" z3="2.60051373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02373063" y3="-0.87968751" z3="2.34885508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.33573442" y3="-2.08429697" z3="3.44561545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44733119" y3="-2.35314989" z3="3.04729023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.45979431" y3="-3.41893155" z3="3.34003971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.14881388" y3="-2.24779535" z3="2.19966699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97664069" y3="-1.51768384" z3="4.22324447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00529315" y3="-1.84301358" z3="4.46433876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.00562394" y3="-0.4494075" z3="3.94762617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12857139" y3="-1.70758399" z3="5.44908578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18325731" y3="-0.94679296" z3="6.87688481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.63730751" y3="-1.7788054" z3="6.39418323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42596998" y3="-1.31690088" z3="7.89044008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27041742" y3="0.27496954" z3="6.96406271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82888371" y3="1.1239831" z3="7.40178184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.98513569" y3="0.59180825" z3="5.9427389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01051923" y3="0.02225355" z3="7.78840579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54432897" y3="-0.83198684" z3="7.35438882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.3016344" y3="-0.29156315" z3="8.80945827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91548383" y3="1.23476198" z3="7.87608904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35882539" y3="2.08687219" z3="8.30975091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20227717" y3="1.54663875" z3="6.85436519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17199887" y3="0.97365251" z3="8.70178941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.7666867" y3="0.14825783" z3="8.27102861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81819282" y3="1.86729851" z3="8.74600184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91546177" y3="0.69220635" z3="9.73890322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1368204" y3="-2.88783273" z3="5.98365242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31820292" y3="-2.6999176" z3="7.06501061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4522253" y3="-0.67151244" z3="6.09169776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5357169" y3="0.31809303" z3="5.62626794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29769423" y3="1.86271003" z3="10.39357718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28521383" y3="1.82807798" z3="10.83358018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02113663" y3="1.95218057" z3="11.22191885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36688163" y3="2.78184216" z3="9.7845915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57352428" y3="0.61911352" z3="9.55314917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52318061" y3="-0.28516597" z3="10.18370947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60230149" y3="0.66310793" z3="9.14978889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57790266" y3="0.46066165" z3="8.39614948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55842967" y3="0.37848188" z3="8.80901774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.6164382" y3="1.34983687" z3="7.74260641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89992927" y3="-0.78619441" z3="7.59990854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.6728554" y3="-1.92459557" z3="8.11705206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80689817" y3="-0.6701609" z3="6.96263023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5439,-2.771,1.4073;-3.2043,-2.6371,.532;-2.5192,-3.8499,1.6458;-1.5248,-2.4686,1.1094;-3.0387,-1.9579,2.6005;-3.0237,-.8797,2.3489;-2.3357,-2.0843,3.4456;-4.4473,-2.3531,3.0473;-4.4598,-3.4189,3.34;-5.1488,-2.2478,2.1997;-4.9766,-1.5177,4.2232;-6.0053,-1.843,4.4643;-5.0056,-.4494,3.9476;-4.1286,-1.7076,5.4491;-2.1833,-.9468,6.8769;-1.6373,-1.7788,6.3942;-2.426,-1.3169,7.8904;-1.2704,.275,6.9641;-1.8289,1.124,7.4018;-.9851,.5918,5.9427;-.0105,.0223,7.7884;.5443,-.832,7.3544;-.3016,-.2916,8.8095;.9155,1.2348,7.8761;.3588,2.0869,8.3098;1.2023,1.5466,6.8544;2.172,.9737,8.7018;2.7667,.1483,8.271;2.8182,1.8673,8.746;1.9155,.6922,9.7389;-4.1368,-2.8878,5.9837;-4.3182,-2.6999,7.065;-3.4522,-.6715,6.0917;-3.5357,.3181,5.6263;-5.2977,1.8627,10.3936;-4.2852,1.8281,10.8336;-6.0211,1.9522,11.2219;-5.3669,2.7818,9.7846;-5.5735,.6191,9.5531;-5.5232,-.2852,10.1837;-6.6023,.6631,9.1498;-4.5779,.4607,8.3961;-3.5584,.3785,8.809;-4.6164,1.3498,7.7426;-4.8999,-.7862,7.5999;-4.6729,-1.9246,8.1171;-5.8069,-.6702,6.9626;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265012198460</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">0.000931071326 0.000224567621 0.023807722661 0.008336123471</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122020483 -0.000163336 0.000349798 0.000448538 0.001211408 0.001263882 0.001547825 0.001817613 0.001991952 0.002299333 0.002451372 0.002996975 0.004042732 0.004500845 0.005226597 0.006148904 0.006477460 0.007595531 0.007806839 0.009444187 0.011727349 0.013987549 0.014721036 0.017316668 0.020825691 0.021932421 0.025029076 0.025536004 0.027471107 0.028672638 0.029823355 0.033441254 0.034074638 0.038565132 0.039947629 0.042315920 0.043630277 0.044123739 0.046104500 0.048009990 0.051702865 0.052471222 0.053750245 0.059615216 0.060671107 0.063711662 0.066025790 0.067693828 0.071148465 0.074098276 0.075092963 0.075756143 0.076321786 0.078450287 0.079503508 0.080928124 0.081487737 0.084350354 0.090023779 0.091213346 0.095839197 0.098968075 0.106690881 0.110574548 0.111223161 0.112242373 0.113563489 0.118528898 0.125861701 0.128243430 0.130428835 0.136139325 0.141255182 0.144235659 0.148432872 0.149705400 0.153777122 0.160655361 0.164506344 0.165677407 0.169519455 0.172771054 0.191854048 0.202931285 0.206933342 0.210566241 0.214159248 0.232724004 0.244759368 0.250188346 0.262235790 0.266289458 0.281212379 0.308673527 0.364742065 0.377414111 0.398521224 0.439286313 0.513814011 0.538087484 0.567208710 0.589177855 0.602975593 0.615190690 0.657802244 0.726885100 0.746939625 0.767192780 0.768492250 0.773975521 0.789965119 0.794402414 0.797135272 0.799226736 0.802495270 0.805109513 0.827908306 0.837740893 0.841400899 0.849350723 0.864829682 0.865648313 0.888031816 0.893544401 0.896229995 0.901525860 0.926787194 0.929197093 0.935922591 0.940786520 0.953553044 0.985572357 1.067431124 1.091926483 1.283414374</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.52909452" y3="-2.75474732" z3="1.41869406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.18497394" y3="-2.61985297" z3="0.53992866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.50227372" y3="-3.83302187" z3="1.65307103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.51034683" y3="-2.44800006" z3="1.12807878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.03242915" y3="-1.94802787" z3="2.61194409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02096976" y3="-0.87022582" z3="2.36353886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.33434267" y3="-2.07339627" z3="3.46059036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44048147" y3="-2.35026508" z3="3.04985215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.44985468" y3="-3.41599784" z3="3.33853642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.13742856" y3="-2.24544198" z3="2.19882765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97819642" y3="-1.52201942" z3="4.22615926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-5.0101326" y3="-0.45394081" z3="3.95400598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13370612" y3="-1.7114456" z3="5.4546991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.27304974" y3="0.26919172" z3="6.96348644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.99160113" y3="0.58458309" z3="5.9402659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0090056" y3="0.01626123" z3="7.78165899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54240364" y3="-0.8393776" z3="7.3463533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a23" x3="-0.29559796" y3="-0.29517932" z3="8.80475612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="C" id="a24" x3="0.91973479" y3="1.22738417" z3="7.86245426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.36525136" y3="2.08033846" z3="8.29735945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20305844" y3="1.53729907" z3="6.83869002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.18079228" y3="0.96743827" z3="8.68309215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.77318031" y3="0.14128725" z3="8.25090577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92872474" y3="0.688562" z3="9.72173324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1432758" y3="-2.89107536" z3="5.99044282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.32325114" y3="-2.70257867" z3="7.07107672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45735234" y3="-0.67554621" z3="6.09712445">
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                        </atom>
                        <atom elementType="H" id="a34" x3="-3.5401051" y3="0.31373908" z3="5.63085407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.03116824" y3="1.9570922" z3="11.21799305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.38073922" y3="2.78465801" z3="9.77826254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.58026196" y3="0.62064204" z3="9.55346785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52724872" y3="-0.28144827" z3="10.18668143">
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                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60930007" y3="0.66067972" z3="9.15032905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.58475584" y3="0.46087225" z3="8.3969525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.9054681" y3="-0.78797211" z3="7.60372695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.67781669" y3="-1.92513814" z3="8.12316988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.81221136" y3="-0.67367469" z3="6.96596639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5291,-2.7547,1.4187;-3.185,-2.6199,.5399;-2.5023,-3.833,1.6531;-1.5103,-2.448,1.1281;-3.0324,-1.948,2.6119;-3.021,-.8702,2.3635;-2.3343,-2.0734,3.4606;-4.4405,-2.3503,3.0499;-4.4499,-3.416,3.3385;-5.1374,-2.2454,2.1988;-4.9782,-1.522,4.2262;-6.0056,-1.8521,4.4616;-5.0101,-.4539,3.954;-4.1337,-1.7114,5.4547;-2.1888,-.951,6.8826;-1.6452,-1.7868,6.4035;-2.4319,-1.316,7.8982;-1.273,.2692,6.9635;-1.8283,1.1195,7.4029;-.9916,.5846,5.9403;-.009,.0163,7.7817;.5424,-.8394,7.3464;-.2956,-.2952,8.8048;.9197,1.2274,7.8625;.3653,2.0803,8.2974;1.2031,1.5373,6.8387;2.1808,.9674,8.6831;2.7732,.1413,8.2509;2.8286,1.8599,8.7222;1.9287,.6886,9.7217;-4.1433,-2.8911,5.9904;-4.3233,-2.7026,7.0711;-3.4574,-.6755,6.0971;-3.5401,.3137,5.6309;-5.3079,1.8675,10.3897;-4.295,1.8374,10.829;-6.0312,1.9571,11.218;-5.3807,2.7847,9.7783;-5.5803,.6206,9.5535;-5.5272,-.2814,10.1867;-6.6093,.6607,9.1503;-4.5848,.4609,8.397;-3.565,.3811,8.8096;-4.6249,1.3483,7.7414;-4.9055,-.788,7.6037;-4.6778,-1.9251,8.1232;-5.8122,-.6737,6.966;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265010845970</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">0.000612204645 0.000159809116 0.026904198149 0.008462210301</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122020519 -0.000118845 0.000351121 0.000448554 0.001220467 0.001290875 0.001617182 0.001857559 0.001993036 0.002299592 0.002451967 0.002996851 0.004048783 0.004500720 0.005226546 0.006151008 0.006480718 0.007596253 0.007808385 0.009444499 0.011733479 0.013988514 0.014720671 0.017317141 0.020838317 0.021936931 0.025031160 0.025548385 0.027474532 0.028672631 0.029826783 0.033445403 0.034074707 0.038568387 0.039953230 0.042317059 0.043633890 0.044124463 0.046105116 0.048010955 0.051703299 0.052487429 0.053750314 0.059618624 0.060672083 0.063716246 0.066026506 0.067698915 0.071149779 0.074098661 0.075134252 0.075758880 0.076322089 0.078450528 0.079514368 0.080928190 0.081495977 0.084352122 0.090029443 0.091215057 0.095840800 0.098977306 0.106690953 0.110574593 0.111223455 0.112243456 0.113563511 0.118529221 0.125863945 0.128248286 0.130428766 0.136144224 0.141255385 0.144235709 0.148433620 0.149705669 0.153777660 0.160673664 0.164518748 0.165680590 0.169520043 0.172772268 0.191858135 0.202932005 0.206952518 0.210570073 0.214221507 0.232724436 0.244762245 0.250298343 0.262237215 0.266289892 0.281259943 0.308693331 0.364744244 0.377417280 0.398521299 0.439286426 0.513817156 0.538087749 0.567215140 0.589187299 0.602985682 0.615191062 0.657802355 0.726892322 0.746939659 0.767193426 0.768510696 0.773975832 0.789965118 0.794402561 0.797136566 0.799226825 0.802509958 0.805140174 0.827908302 0.837793128 0.841418265 0.849361487 0.864843753 0.865657262 0.888031909 0.893554862 0.896233066 0.901568171 0.926815913 0.929197767 0.935930703 0.940825137 0.953554041 0.985596076 1.067461170 1.091926848 1.283415313</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.54541692" y3="-2.77395656" z3="1.40948327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.20415147" y3="-2.63818035" z3="0.53309797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.52443962" y3="-3.8518666" z3="1.64804961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52571552" y3="-2.47490426" z3="1.11322753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.03867902" y3="-1.95935333" z3="2.60171639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02084954" y3="-0.88222841" z3="2.34948081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.33781203" y3="-2.08686665" z3="3.44793107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44794831" y3="-2.35050341" z3="3.04676839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.4633597" y3="-3.41542332" z3="3.33928606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.14784292" y3="-2.2435297" z3="2.1983329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.9752808" y3="-1.51440006" z3="4.22226557">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42588064" y3="-1.31714102" z3="7.89100086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26996528" y3="0.2750079" z3="6.96490181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.9855039" y3="0.59343081" z3="5.94360697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00880779" y3="0.02208161" z3="7.78739765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54584916" y3="-0.83149068" z3="7.35210091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91717853" y3="1.23472064" z3="7.87509834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35959887" y3="2.08597242" z3="8.30926157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20422244" y3="1.54725554" z3="6.8533741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.17460119" y3="0.97477605" z3="8.70072288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.77003827" y3="0.15024053" z3="8.26960784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.82058522" y3="1.86836571" z3="8.74467645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91837563" y3="0.69324603" z3="9.73768817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.13666233" y3="-2.88640628" z3="5.98211929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31748422" y3="-2.6997955" z3="7.06341843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.45182663" y3="-0.67059412" z3="6.0925114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53521026" y3="0.31950615" z3="5.62810277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.30150556" y3="1.86138305" z3="10.39324714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28901891" y3="1.82857285" z3="10.83331405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02526056" y3="1.94951751" z3="11.22130916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.37246731" y3="2.78040256" z3="9.78440022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57486781" y3="0.61735617" z3="9.55301777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.52340279" y3="-0.28670584" z3="10.18361063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.60354626" y3="0.65982889" z3="9.14925575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.57864424" y3="0.45999493" z3="8.39665591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55930421" y3="0.37826092" z3="8.80987565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.61759844" y3="1.34932926" z3="7.74347853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89966202" y3="-0.7865647" z3="7.59988348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.6721628" y3="-1.92511885" z3="8.11644699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80645383" y3="-0.67053249" z3="6.96248736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5454,-2.774,1.4095;-3.2042,-2.6382,.5331;-2.5244,-3.8519,1.648;-1.5257,-2.4749,1.1132;-3.0387,-1.9594,2.6017;-3.0208,-.8822,2.3495;-2.3378,-2.0869,3.4479;-4.4479,-2.3505,3.0468;-4.4634,-3.4154,3.3393;-5.1478,-2.2435,2.1983;-4.9753,-1.5144,4.2223;-6.0043,-1.8369,4.4628;-5.0016,-.4468,3.9468;-4.1281,-1.7058,5.4486;-2.183,-.9467,6.8775;-1.6372,-1.7789,6.3946;-2.4259,-1.3171,7.891;-1.27,.275,6.9649;-1.8282,1.1232,7.4044;-.9855,.5934,5.9436;-.0088,.0221,7.7874;.5458,-.8315,7.3521;-.2988,-.2926,8.8085;.9172,1.2347,7.8751;.3596,2.086,8.3093;1.2042,1.5473,6.8534;2.1746,.9748,8.7007;2.77,.1502,8.2696;2.8206,1.8684,8.7447;1.9184,.6932,9.7377;-4.1367,-2.8864,5.9821;-4.3175,-2.6998,7.0634;-3.4518,-.6706,6.0925;-3.5352,.3195,5.6281;-5.3015,1.8614,10.3932;-4.289,1.8286,10.8333;-6.0253,1.9495,11.2213;-5.3725,2.7804,9.7844;-5.5749,.6174,9.553;-5.5234,-.2867,10.1836;-6.6035,.6598,9.1493;-4.5786,.46,8.3967;-3.5593,.3783,8.8099;-4.6176,1.3493,7.7435;-4.8997,-.7866,7.5999;-4.6722,-1.9251,8.1164;-5.8065,-.6705,6.9625;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265015681958</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">0.000206199952 0.000049761863 0.027514204873 0.008442824778</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002182347747 0.001454898498</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122019826 0.000024748 0.000289426 0.000448383 0.000946108 0.001235501 0.001527752 0.001863582 0.001991101 0.002298864 0.002451021 0.002996814 0.004039528 0.004498654 0.005225909 0.006160670 0.006496424 0.007596334 0.007811668 0.009444566 0.011747122 0.013990058 0.014721020 0.017316542 0.020877489 0.021951915 0.025042667 0.025588668 0.027487464 0.028672706 0.029842124 0.033457137 0.034074714 0.038580544 0.039976898 0.042320715 0.043645560 0.044122519 0.046105177 0.048013963 0.051704969 0.052535042 0.053750318 0.059628039 0.060676057 0.063727683 0.066026364 0.067712022 0.071153553 0.074099765 0.075304281 0.075769980 0.076322447 0.078451299 0.079551383 0.080928972 0.081523150 0.084353513 0.090050369 0.091218009 0.095844775 0.099016482 0.106690317 0.110574586 0.111225225 0.112246802 0.113563699 0.118530228 0.125871173 0.128266869 0.130428863 0.136160214 0.141256004 0.144235768 0.148435260 0.149705485 0.153778338 0.160729977 0.164553205 0.165689317 0.169522453 0.172774485 0.191883714 0.202934172 0.207001094 0.210584415 0.214439930 0.232726855 0.244763031 0.250675294 0.262240774 0.266288765 0.281414196 0.308770831 0.364751900 0.377428446 0.398521472 0.439287751 0.513831062 0.538088548 0.567233473 0.589208611 0.603019840 0.615192111 0.657802577 0.726909005 0.746939691 0.767194084 0.768567554 0.773976056 0.789965152 0.794402724 0.797139187 0.799227352 0.802550522 0.805209912 0.827908343 0.837912895 0.841462803 0.849389101 0.864863516 0.865673444 0.888032920 0.893578278 0.896241424 0.901652432 0.926871751 0.929197645 0.935943696 0.940965117 0.953555135 0.985621670 1.067540106 1.091927404 1.283415220</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.56227821" y3="-2.79333738" z3="1.40036587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.22379991" y3="-2.65644328" z3="0.52627155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.54769743" y3="-3.87066314" z3="1.64311766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.54161627" y3="-2.50241847" z3="1.09854283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.04506143" y3="-1.97061537" z3="2.59157091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.02047659" y3="-0.89436784" z3="2.33541538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34167934" y3="-2.1003369" z3="3.43546551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4555839" y3="-2.35012418" z3="3.04368317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.47745507" y3="-3.41407974" z3="3.3399114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.15827012" y3="-2.24081742" z3="2.19779099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.97206387" y3="-1.50619562" z3="4.21851027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00262062" y3="-1.82069138" z3="4.46410882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.99219068" y3="-0.43907473" z3="3.93996365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12215365" y3="-1.69989583" z3="5.44269303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1771056" y3="-0.94263443" z3="6.87285146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62927983" y3="-1.77147845" z3="6.38665534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4200877" y3="-1.31809702" z3="7.88452724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26656805" y3="0.28052863" z3="6.96661013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82776139" y3="1.12672094" z3="7.40624047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97913602" y3="0.60206248" z3="5.94713851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00802639" y3="0.02773256" z3="7.79312144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.54981908" y3="-0.82378047" z3="7.35778365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30135067" y3="-0.29003224" z3="8.81235235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91531624" y3="1.24191294" z3="7.88740612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.35438751" y3="2.09137807" z3="8.32075982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2062161" y3="1.55696692" z3="6.8676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16939195" y3="0.98248296" z3="8.7180762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76810588" y3="0.15969799" z3="8.28807293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.81356651" y3="1.87720322" z3="8.76661874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90906446" y3="0.69851113" z3="9.75341153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.12985607" y3="-2.88165981" z3="5.97374148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.31150132" y3="-2.69718887" z3="7.05569587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44605052" y3="-0.66569919" z3="6.08834172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.53002552" y3="0.32533598" z3="5.62601712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29634774" y3="1.85517439" z3="10.39631445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28431785" y3="1.82021851" z3="10.83727035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.02079517" y3="1.94164076" z3="11.22397416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36586821" y3="2.77595777" z3="9.78993811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.57003768" y3="0.6137359" z3="9.55228374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51992848" y3="-0.29215291" z3="10.18041121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59828728" y3="0.65821019" z3="9.147654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.572813" y3="0.45886509" z3="8.39638298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.55396035" y3="0.37530242" z3="8.81042695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.61054238" y3="1.35001858" z3="7.74557733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89380847" y3="-0.78543306" z3="7.59604444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66640124" y3="-1.92536547" z3="8.10975119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.80054776" y3="-0.66773697" z3="6.95888974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5623,-2.7933,1.4004;-3.2238,-2.6564,.5263;-2.5477,-3.8707,1.6431;-1.5416,-2.5024,1.0985;-3.0451,-1.9706,2.5916;-3.0205,-.8944,2.3354;-2.3417,-2.1003,3.4355;-4.4556,-2.3501,3.0437;-4.4775,-3.4141,3.3399;-5.1583,-2.2408,2.1978;-4.9721,-1.5062,4.2185;-6.0026,-1.8207,4.4641;-4.9922,-.4391,3.94;-4.1222,-1.6999,5.4427;-2.1771,-.9426,6.8729;-1.6293,-1.7715,6.3867;-2.4201,-1.3181,7.8845;-1.2666,.2805,6.9666;-1.8278,1.1267,7.4062;-.9791,.6021,5.9471;-.008,.0277,7.7931;.5498,-.8238,7.3578;-.3014,-.29,8.8124;.9153,1.2419,7.8874;.3544,2.0914,8.3208;1.2062,1.557,6.8676;2.1694,.9825,8.7181;2.7681,.1597,8.2881;2.8136,1.8772,8.7666;1.9091,.6985,9.7534;-4.1299,-2.8817,5.9737;-4.3115,-2.6972,7.0557;-3.4461,-.6657,6.0883;-3.53,.3253,5.626;-5.2963,1.8552,10.3963;-4.2843,1.8202,10.8373;-6.0208,1.9416,11.224;-5.3659,2.776,9.7899;-5.57,.6137,9.5523;-5.5199,-.2922,10.1804;-6.5983,.6582,9.1477;-4.5728,.4589,8.3964;-3.554,.3753,8.8104;-4.6105,1.35,7.7456;-4.8938,-.7854,7.596;-4.6664,-1.9254,8.1098;-5.8005,-.6677,6.9589;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265017746027</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">0.000109974947 0.000023530071 0.028793570696 0.008425090519</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004091841018 0.002727894012</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122020356 0.000029606 0.000300042 0.000445587 0.000688796 0.001228712 0.001521518 0.001839218 0.001990934 0.002292767 0.002448136 0.002996842 0.004043031 0.004497461 0.005225249 0.006151088 0.006487769 0.007588334 0.007813820 0.009444065 0.011748414 0.013991497 0.014721194 0.017315694 0.020873574 0.021952600 0.025041530 0.025585091 0.027485539 0.028672708 0.029845276 0.033462190 0.034074619 0.038581540 0.039974736 0.042320365 0.043643567 0.044126863 0.046106188 0.048011873 0.051704843 0.052533167 0.053750206 0.059629380 0.060674827 0.063727778 0.066025278 0.067710295 0.071152941 0.074099334 0.075308606 0.075764801 0.076321498 0.078452536 0.079547986 0.080930883 0.081521667 0.084355093 0.090048132 0.091217244 0.095844143 0.099005510 0.106691780 0.110574544 0.111224194 0.112246824 0.113563545 0.118530387 0.125866194 0.128270964 0.130428376 0.136163677 0.141255642 0.144236019 0.148435188 0.149704773 0.153777883 0.160731925 0.164550222 0.165689125 0.169522205 0.172774011 0.191882043 0.202930227 0.207009523 0.210584783 0.214441284 0.232726890 0.244757711 0.250678005 0.262240512 0.266288673 0.281410594 0.308782637 0.364751778 0.377428688 0.398521380 0.439285485 0.513829432 0.538088602 0.567232385 0.589207655 0.603018450 0.615192162 0.657802701 0.726909387 0.746939683 0.767193032 0.768554713 0.773975555 0.789965151 0.794402899 0.797139238 0.799227303 0.802547884 0.805211212 0.827908339 0.837915687 0.841460733 0.849385518 0.864861553 0.865673468 0.888030907 0.893575980 0.896238965 0.901649757 0.926871736 0.929197100 0.935943208 0.940960092 0.953552512 0.985578262 1.067535620 1.091920375 1.283414742</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.57941929" y3="-2.81310022" z3="1.39204876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.2431366" y3="-2.67446143" z3="0.51989683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.57220454" y3="-3.88958283" z3="1.63882719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.55766741" y3="-2.53121204" z3="1.08532635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05146882" y3="-1.98214459" z3="2.58185876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01964355" y3="-0.90710044" z3="2.32142495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34600115" y3="-2.11408924" z3="3.42368061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46310835" y3="-2.34922306" z3="3.04063456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.49191066" y3="-3.41193149" z3="3.34064901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.16819617" y3="-2.23733591" z3="2.19707779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.96840395" y3="-1.49751633" z3="4.21454481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-6.00053507" y3="-1.80335468" z3="4.46500958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.98184077" y3="-0.43112766" z3="3.93284841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11601929" y3="-1.69367004" z3="5.43676064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17120123" y3="-0.93822043" z3="6.86851922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62137642" y3="-1.76387262" z3="6.37916047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41415348" y3="-1.31855846" z3="7.87834861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26307341" y3="0.28627583" z3="6.96838498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82702661" y3="1.13037045" z3="7.40842702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97296398" y3="0.61099082" z3="5.95071583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00687265" y3="0.03346184" z3="7.7984689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55398787" y3="-0.81589422" z3="7.36283557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30316789" y3="-0.28752073" z3="8.81581198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91395396" y3="1.24901875" z3="7.89939239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34975131" y3="2.09647666" z3="8.33239639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.20854572" y3="1.56697814" z3="6.88156056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16494251" y3="0.98984477" z3="8.73480487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76676766" y3="0.16890956" z3="8.30568342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80748586" y3="1.88547582" z3="8.78794371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90068407" y3="0.70332604" z3="9.7684428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1227436" y3="-2.87658052" z3="5.96521946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30506734" y3="-2.69448294" z3="7.04776477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44023661" y3="-0.66049495" z3="6.08442678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52486156" y3="0.33151984" z3="5.62433265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29233027" y3="1.84860067" z3="10.39931235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28071754" y3="1.81199981" z3="10.84107907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0174974" y3="1.93298475" z3="11.2265603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.3609491" y3="2.77112599" z3="9.79548809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56570926" y3="0.60966308" z3="9.55152102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51640752" y3="-0.29802008" z3="10.17712504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59359597" y3="0.65561767" z3="9.14614786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56751398" y3="0.45777774" z3="8.39604534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.54905569" y3="0.37292494" z3="8.81076786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.60456968" y3="1.35069803" z3="7.74762823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8879677" y3="-0.78435853" z3="7.59219076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.66035116" y3="-1.92559255" z3="8.10302569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.7946373" y3="-0.66525795" z3="6.95523159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5794,-2.8131,1.392;-3.2431,-2.6745,.5199;-2.5722,-3.8896,1.6388;-1.5577,-2.5312,1.0853;-3.0515,-1.9821,2.5819;-3.0196,-.9071,2.3214;-2.346,-2.1141,3.4237;-4.4631,-2.3492,3.0406;-4.4919,-3.4119,3.3406;-5.1682,-2.2373,2.1971;-4.9684,-1.4975,4.2145;-6.0005,-1.8034,4.465;-4.9818,-.4311,3.9328;-4.116,-1.6937,5.4368;-2.1712,-.9382,6.8685;-1.6214,-1.7639,6.3792;-2.4142,-1.3186,7.8783;-1.2631,.2863,6.9684;-1.827,1.1304,7.4084;-.973,.611,5.9507;-.0069,.0335,7.7985;.554,-.8159,7.3628;-.3032,-.2875,8.8158;.914,1.249,7.8994;.3498,2.0965,8.3324;1.2085,1.567,6.8816;2.1649,.9898,8.7348;2.7668,.1689,8.3057;2.8075,1.8855,8.7879;1.9007,.7033,9.7684;-4.1227,-2.8766,5.9652;-4.3051,-2.6945,7.0478;-3.4402,-.6605,6.0844;-3.5249,.3315,5.6243;-5.2923,1.8486,10.3993;-4.2807,1.812,10.8411;-6.0175,1.933,11.2266;-5.3609,2.7711,9.7955;-5.5657,.6097,9.5515;-5.5164,-.298,10.1771;-6.5936,.6556,9.1461;-4.5675,.4578,8.396;-3.5491,.3729,8.8108;-4.6046,1.3507,7.7476;-4.888,-.7844,7.5922;-4.6604,-1.9256,8.103;-5.7946,-.6653,6.9552;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265018532305</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">0.000119070097 0.000024857897 0.004677401021 0.001384514921</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003779286428 0.002519524285</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.122020126 0.000033152 0.000320465 0.000445721 0.000649959 0.001229677 0.001469952 0.001831903 0.001989163 0.002270460 0.002447875 0.002997210 0.003959568 0.004496159 0.005216765 0.006149420 0.006481410 0.007569610 0.007811641 0.009443622 0.011742494 0.013991059 0.014721156 0.017314833 0.020871612 0.021951807 0.025040237 0.025582603 0.027484700 0.028672618 0.029842734 0.033456417 0.034074559 0.038582313 0.039975678 0.042320213 0.043644024 0.044128043 0.046105536 0.048011706 0.051704815 0.052533695 0.053747893 0.059629555 0.060674087 0.063728770 0.066024415 0.067710937 0.071152602 0.074096196 0.075311314 0.075764281 0.076319466 0.078453090 0.079548481 0.080922740 0.081519969 0.084349992 0.090048209 0.091214175 0.095843452 0.098992880 0.106688654 0.110574522 0.111222816 0.112246137 0.113560460 0.118530299 0.125864444 0.128268140 0.130425345 0.136162697 0.141255630 0.144235804 0.148434993 0.149704788 0.153777558 0.160732345 0.164549724 0.165689078 0.169521921 0.172772939 0.191880700 0.202923618 0.207008461 0.210584594 0.214447397 0.232726862 0.244745699 0.250675556 0.262238013 0.266288007 0.281412400 0.308781311 0.364745706 0.377426602 0.398520340 0.439282870 0.513829240 0.538088584 0.567230093 0.589207223 0.603016692 0.615192112 0.657801657 0.726909224 0.746939653 0.767191964 0.768547179 0.773975008 0.789965125 0.794401596 0.797138705 0.799225220 0.802545765 0.805208179 0.827908181 0.837896628 0.841460389 0.849383338 0.864861272 0.865673290 0.888029945 0.893575526 0.896237726 0.901649087 0.926871427 0.929193768 0.935942604 0.940944306 0.953551765 0.985569972 1.067526456 1.091918706 1.283413284</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-2.58243907" y3="-2.81628439" z3="1.39076522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.24660277" y3="-2.67738653" z3="0.51899489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-2.57636217" y3="-3.89255148" z3="1.63828037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.56062758" y3="-2.53588944" z3="1.08312666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-3.05256751" y3="-1.98401438" z3="2.5802967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.01957592" y3="-0.90923813" z3="2.31915292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-2.34675348" y3="-2.11638667" z3="3.42173717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46427109" y3="-2.34897115" z3="3.04021443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.4941936" y3="-3.41140782" z3="3.34088971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.1697888" y3="-2.23664184" z3="2.1970843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.96760408" y3="-1.49598704" z3="4.2138935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.99993759" y3="-1.80028781" z3="4.46511594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.97990224" y3="-0.42977853" z3="3.93164572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11489542" y3="-1.69260079" z3="5.43580727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17013374" y3="-0.93754229" z3="6.86787502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.62000005" y3="-1.76264532" z3="6.37798858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41309182" y3="-1.31871989" z3="7.87737009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.26240435" y3="0.2871523" z3="6.968787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.82680718" y3="1.13086374" z3="7.40897813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.97189408" y3="0.61248499" z3="5.9514325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00657174" y3="0.03430327" z3="7.79937848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="0.55476014" y3="-0.81470877" z3="7.36368732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.30333036" y3="-0.28721534" z3="8.81641265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.91381504" y3="1.25008162" z3="7.90129434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="0.34906322" y3="2.0972575" z3="8.33410605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.2090148" y3="1.56838994" z3="6.88377973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="2.16429064" y3="0.99105112" z3="8.73745926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="2.76669958" y3="0.17046204" z3="8.30847668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="2.80645942" y3="1.88688103" z3="8.79130824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89944524" y3="0.70410646" z3="9.77080226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1215358" y3="-2.87569958" z3="5.96382365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.30397073" y3="-2.69402565" z3="7.04646133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43915912" y3="-0.65963133" z3="6.08384089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.52385526" y3="0.33255365" z3="5.62413345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.29200515" y3="1.84755155" z3="10.39966706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.28043823" y3="1.8109447" z3="10.84153191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.0172846" y3="1.93149973" z3="11.22685727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-5.36070785" y3="2.77029036" z3="9.79619571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-5.56507972" y3="0.608907" z3="9.55136952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.51573665" y3="-0.29899968" z3="10.17662655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-6.59291505" y3="0.65486683" z3="9.14587226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.56669832" y3="0.45760252" z3="8.3959814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-3.54829891" y3="0.372645" z3="8.81081908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-4.60372962" y3="1.35078887" z3="7.74794374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88696655" y3="-0.78420065" z3="7.59156549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.65930675" y3="-1.9256181" z3="8.10194408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.79358917" y3="-0.66491433" z3="6.95457732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-2.5824,-2.8163,1.3908;-3.2466,-2.6774,.519;-2.5764,-3.8926,1.6383;-1.5606,-2.5359,1.0831;-3.0526,-1.984,2.5803;-3.0196,-.9092,2.3192;-2.3468,-2.1164,3.4217;-4.4643,-2.349,3.0402;-4.4942,-3.4114,3.3409;-5.1698,-2.2366,2.1971;-4.9676,-1.496,4.2139;-5.9999,-1.8003,4.4651;-4.9799,-.4298,3.9316;-4.1149,-1.6926,5.4358;-2.1701,-.9375,6.8679;-1.62,-1.7626,6.378;-2.4131,-1.3187,7.8774;-1.2624,.2872,6.9688;-1.8268,1.1309,7.409;-.9719,.6125,5.9514;-.0066,.0343,7.7994;.5548,-.8147,7.3637;-.3033,-.2872,8.8164;.9138,1.2501,7.9013;.3491,2.0973,8.3341;1.209,1.5684,6.8838;2.1643,.9911,8.7375;2.7667,.1705,8.3085;2.8065,1.8869,8.7913;1.8994,.7041,9.7708;-4.1215,-2.8757,5.9638;-4.304,-2.694,7.0465;-3.4392,-.6596,6.0838;-3.5239,.3326,5.6241;-5.292,1.8476,10.3997;-4.2804,1.8109,10.8415;-6.0173,1.9315,11.2269;-5.3607,2.7703,9.7962;-5.5651,.6089,9.5514;-5.5157,-.299,10.1766;-6.5929,.6549,9.1459;-4.5667,.4576,8.396;-3.5483,.3726,8.8108;-4.6037,1.3508,7.7479;-4.887,-.7842,7.5916;-4.6593,-1.9256,8.1019;-5.7936,-.6649,6.9546;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.265018618984</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
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                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-838.78480509 14.56066754 26.29408538 36.06053874 53.32898301 66.66161848 68.89199336 81.56004998 91.63614015 100.52182012 110.52654932 125.56666891 143.74524953 155.48226320 183.28744025 205.03050955 223.44374572 246.57407409 254.78341094 257.43414234 258.62572677 277.08202625 322.63171119 331.44414762 360.51947212 404.38294181 452.88450193 465.42257979 492.03019936 557.04293976 603.67675044 638.21498442 695.40503210 743.56955219 760.70931929 766.84626081 773.12177165 841.46451781 855.51817706 861.98146994 887.66401972 894.50263081 919.86340420 920.66778532 923.90872082 959.99314946 968.15557377 991.84105482 1007.45294729 1030.25120481 1052.83677740 1067.55717971 1078.21041321 1087.69987587 1090.24516555 1099.17382951 1100.84485406 1126.54378858 1135.79720492 1141.05639233 1149.13368088 1158.24838102 1171.46739376 1207.39952237 1229.08045331 1240.68707023 1251.21604597 1274.12216283 1277.73882386 1282.64091190 1304.73178803 1315.97090566 1336.17879589 1337.17845514 1339.40326978 1341.15430712 1343.61100243 1347.57065736 1381.47294950 1383.71829071 1405.68095461 1409.54336113 1416.87481216 1427.26136148 1427.88886506 1433.90603430 1444.35571020 1470.60513021 1472.69795785 1484.16256342 1484.92381238 1488.08260343 1489.63481750 1490.25309251 1491.04464092 1493.64242627 1494.06949848 1494.29616655 1499.16086432 1501.72549708 1501.91780903 1505.28087323 1537.40663632 1635.77493546 1676.15088341 1912.68423845 2956.00472552 3017.80470762 3022.87260020 3027.24025670 3027.77009447 3028.19322432 3029.37937490 3029.47749320 3032.63177780 3041.41161692 3042.66729773 3049.49126410 3056.55885665 3058.62242791 3067.13182897 3073.77383071 3078.84148431 3090.23848514 3098.69094279 3101.99330789 3115.12525830 3118.44630917 3119.80722824 3121.15276314 3124.86195473 3127.73583539 3128.39627436 3130.92097574 3168.05743887</array>
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                        </atom>
                        <atom elementType="H" id="a4" x3="4.92633601" y3="-3.29529284" z3="0.5364986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.88033589" y3="-1.37938163" z3="0.62097889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="3.58177336" y3="-1.509187" z3="1.67854188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="3.03048422" y3="-1.74688993" z3="0.01566267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="4.10020017" y3="0.10675924" z3="0.33695461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="4.35927277" y3="0.24736726" z3="-0.72755627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="4.96077803" y3="0.47354883" z3="0.92526801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="2.8800109" y3="0.98110786" z3="0.66114776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="3.12889151" y3="2.03850683" z3="0.45770244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="2.61674206" y3="0.88646618" z3="1.72808174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="1.70035409" y3="0.60891531" z3="-0.19250604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.43282213" y3="-0.72070666" z3="-0.48352835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.19338324" y3="-1.40093849" z3="-1.09063815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-1.0163702" y3="-0.1385206" z3="-1.22104875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3679972" y3="-1.54542575" z3="0.39926194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.95742166" y3="-0.86926663" z3="1.04699293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.76616877" y3="-2.17451087" z3="1.08285699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-2.31961031" y3="-2.43138058" z3="-0.40101733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.7304903" y3="-3.10305464" z3="-1.05487762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.92106399" y3="-1.7965783" z3="-1.08004453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-3.25527966" y3="-3.26754861" z3="0.47131379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-3.84011033" y3="-2.59365841" z3="1.12539532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-2.65144534" y3="-3.90103343" z3="1.14798224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="-4.20697735" y3="-4.14649514" z3="-0.3359546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-3.64926803" y3="-4.85454486" z3="-0.97463679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-4.86785095" y3="-4.73626547" z3="0.32223135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="-4.84789875" y3="-3.53618006" z3="-0.99702444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="1.82063662" y3="0.80777997" z3="-1.46708562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="0.89363437" y3="1.35456851" z3="-1.7500722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.47244984" y3="0.19364738" z3="0.32071587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.41304275" y3="0.10559662" z3="1.41234459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.7181062" y3="3.41529334" z3="0.95758107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.37485796" y3="2.62129825" z3="0.55996171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-4.2223438" y3="4.38264985" z3="0.79239322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-3.63061945" y3="3.26268441" z3="2.0481778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-2.35013723" y3="3.38488546" z3="0.28218858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-2.45675501" y3="3.5631205" z3="-0.80157365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-1.72296668" y3="4.20672889" z3="0.67489239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-1.62538002" y3="2.047712" z3="0.48534923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.23909868" y3="1.23825404" z3="0.05573002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-1.49671483" y3="1.85010972" z3="1.56400793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.27793158" y3="2.07684951" z3="-0.20404581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.23390428" y3="2.04964428" z3="-1.47387672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="0.46974138" y3="2.7038985" z3="0.33423149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:5.114,-2.2283,.3277;5.9733,-1.9104,.9449;5.4127,-2.1398,-.7319;4.9263,-3.2953,.5365;3.8803,-1.3794,.621;3.5818,-1.5092,1.6785;3.0305,-1.7469,.0157;4.1002,.1068,.337;4.3593,.2474,-.7276;4.9608,.4735,.9253;2.88,.9811,.6611;3.1289,2.0385,.4577;2.6167,.8865,1.7281;1.7004,.6089,-.1925;-.4328,-.7207,-.4835;.1934,-1.4009,-1.0906;-1.0164,-.1385,-1.221;-1.368,-1.5454,.3993;-1.9574,-.8693,1.047;-.7662,-2.1745,1.0829;-2.3196,-2.4314,-.401;-1.7305,-3.1031,-1.0549;-2.9211,-1.7966,-1.08;-3.2553,-3.2675,.4713;-3.8401,-2.5937,1.1254;-2.6514,-3.901,1.148;-4.207,-4.1465,-.336;-3.6493,-4.8545,-.9746;-4.8679,-4.7363,.3222;-4.8479,-3.5362,-.997;1.8206,.8078,-1.4671;.8936,1.3546,-1.7501;.4724,.1936,.3207;.413,.1056,1.4123;-3.7181,3.4153,.9576;-4.3749,2.6213,.56;-4.2223,4.3826,.7924;-3.6306,3.2627,2.0482;-2.3501,3.3849,.2822;-2.4568,3.5631,-.8016;-1.723,4.2067,.6749;-1.6254,2.0477,.4853;-2.2391,1.2383,.0557;-1.4967,1.8501,1.564;-.2779,2.0768,-.204;-.2339,2.0496,-1.4739;.4697,2.7039,.3342;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265018618984</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429007119795</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.836011499189</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">0.447330492051</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451107230328</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813911388656</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054730812</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">0.000123500979</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.377843270464</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.887175348520</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.265018618984</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429007119795</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.836011499189</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">0.447330492051</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451107230328</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.813911388656</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054730812</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">0.000123500979</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.377843270464</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.887175348520</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-2.58243907" y3="-2.81628439" z3="1.39076522">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-3.24660277" y3="-2.67738653" z3="0.51899489">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-2.57636217" y3="-3.89255148" z3="1.63828037">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.56062758" y3="-2.53588944" z3="1.08312666">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-3.05256751" y3="-1.98401438" z3="2.5802967">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-3.01957592" y3="-0.90923813" z3="2.31915292">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-2.34675348" y3="-2.11638667" z3="3.42173717">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.46427109" y3="-2.34897115" z3="3.04021443">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-4.4941936" y3="-3.41140782" z3="3.34088971">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-5.1697888" y3="-2.23664184" z3="2.1970843">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.96760408" y3="-1.49598704" z3="4.2138935">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.99993759" y3="-1.80028781" z3="4.46511594">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.97990224" y3="-0.42977853" z3="3.93164572">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-4.11489542" y3="-1.69260079" z3="5.43580727">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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