<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.13348547" y3="-1.45356237" z3="2.08799092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.97863364" y3="-0.85447485" z3="2.46945018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.27860605" y3="-1.56574094" z3="1.00019238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20867953" y3="-0.8691136" z3="2.2445596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04348568" y3="-2.81734636" z3="2.77007106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.26174205" y3="-3.4194467" z3="2.27357054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.99155979" y3="-3.36783219" z3="2.62577415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7192966" y3="-2.75656401" z3="4.26459784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.74806783" y3="-2.24778105" z3="4.41285816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.59471966" y3="-3.78415897" z3="4.65006799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.79261625" y3="-2.04187436" z3="5.10413346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77164131" y3="-2.5303373" z3="4.97008075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88013912" y3="-0.98912144" z3="4.78205441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.4325352" y3="-2.05673549" z3="6.55899424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5353432" y3="-1.66940741" z3="8.18612112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.30526894" y3="-2.73589056" z3="8.00308105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.037618" y3="-1.64007139" z3="9.17012194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22616337" y3="-0.87938013" z3="8.23366474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6552834" y3="-1.19506962" z3="9.1260807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.45429861" y3="0.19000987" z3="8.38176641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.34042251" y3="-1.0549629" z3="6.99854895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.91794413" y3="-0.82915517" z3="6.08144579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.05222926" y3="-2.11982078" z3="6.91946362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.92152819" y3="-0.18724397" z3="7.00522696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.56466231" y3="-0.49140871" z3="6.15982844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.50346123" y3="-0.39549726" z3="7.92266867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.64760855" y3="1.31341779" z3="6.90333523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.09311933" y3="1.69537191" z3="7.77796685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58880502" y3="1.88553196" z3="6.83641135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.04958166" y3="1.54528538" z3="6.00299872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.07317638" y3="-2.86725225" z3="7.33194925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.22675628" y3="-2.32192338" z3="8.25431554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.49048715" y3="-1.17411644" z3="7.10739918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.07316587" y3="-0.46993667" z3="6.37841579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.02400748" y3="3.23799883" z3="8.42538549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78182204" y3="3.75421784" z3="9.0409985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63621603" y3="3.96166222" z3="7.68835931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.18896217" y3="2.95732515" z3="9.09224075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61091412" y3="2.0060611" z3="7.74009671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4196772" y3="2.31396084" z3="7.05110723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8294543" y3="1.54519546" z3="7.11081312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15553774" y3="0.9896785" z3="8.73921552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91090588" y3="1.48295342" z3="9.38118179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36958954" y3="0.6396514" z3="9.43024271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89707971" y3="-0.21347547" z3="8.17350522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.3076775" y3="-1.09747573" z3="8.99662202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57104134" y3="0.0771931" z3="7.33037751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1335,-1.4536,2.088;-4.9786,-.8545,2.4695;-4.2786,-1.5657,1.0002;-3.2087,-.8691,2.2446;-4.0435,-2.8173,2.7701;-3.2617,-3.4194,2.2736;-4.9916,-3.3678,2.6258;-3.7193,-2.7566,4.2646;-2.7481,-2.2478,4.4129;-3.5947,-3.7842,4.6501;-4.7926,-2.0419,5.1041;-5.7716,-2.5303,4.9701;-4.8801,-.9891,4.7821;-4.4325,-2.0567,6.559;-2.5353,-1.6694,8.1861;-2.3053,-2.7359,8.0031;-3.0376,-1.6401,9.1701;-1.2262,-.8794,8.2337;-.6553,-1.1951,9.1261;-1.4543,.19,8.3818;-.3404,-1.055,6.9985;-.9179,-.8292,6.0814;-.0522,-2.1198,6.9195;.9215,-.1872,7.0052;1.5647,-.4914,6.1598;1.5035,-.3955,7.9227;.6476,1.3134,6.9033;.0931,1.6954,7.778;1.5888,1.8855,6.8364;.0496,1.5453,6.003;-5.0732,-2.8673,7.3319;-5.2268,-2.3219,8.2543;-3.4905,-1.1741,7.1074;-3.0732,-.4699,6.3784;-3.024,3.238,8.4254;-3.7818,3.7542,9.041;-2.6362,3.9617,7.6884;-2.189,2.9573,9.0922;-3.6109,2.0061,7.7401;-4.4197,2.314,7.0511;-2.8295,1.5452,7.1108;-4.1555,.9897,8.7392;-4.9109,1.483,9.3812;-3.3696,.6397,9.4302;-4.8971,-.2135,8.1735;-5.3077,-1.0975,8.9966;-5.571,.0772,7.3304;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262522520778</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">0.019607527929 0.001934348414 0.030634368400 0.007071631294</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">-0.115377481 0.000029515 0.000041739 0.000071896 0.000128026 0.000162587 0.000339218 0.000703584 0.000926065 0.000980366 0.001684768 0.002173034 0.002762400 0.003252524 0.003475310 0.004374125 0.005332383 0.005940020 0.006329476 0.006819431 0.008138795 0.010188187 0.011986334 0.013075965 0.016888145 0.017542827 0.019942751 0.022417413 0.022839851 0.029149820 0.032633085 0.033065543 0.034998595 0.035617867 0.039259191 0.040326818 0.043274286 0.046222119 0.046696274 0.047311327 0.051015810 0.051641620 0.052257432 0.053133104 0.053450929 0.053800648 0.056673298 0.057477378 0.061632873 0.065963898 0.067991597 0.070137183 0.070956169 0.075604612 0.075992215 0.077093954 0.078318216 0.080721407 0.083922399 0.084676002 0.092885555 0.093921050 0.098611547 0.101698773 0.107602025 0.110416096 0.112438731 0.113303485 0.116230844 0.118106172 0.127070445 0.129809599 0.133118473 0.136302061 0.138011254 0.142742749 0.144895533 0.147554337 0.154665061 0.166804129 0.170902815 0.176625156 0.178298576 0.187840382 0.193129173 0.203262104 0.206257545 0.215408909 0.222418056 0.233994165 0.241964553 0.283581527 0.299907001 0.314441761 0.341395315 0.372901563 0.390961083 0.422546513 0.459461520 0.525687269 0.552672429 0.586466988 0.602362594 0.608913066 0.637054566 0.694401635 0.745297269 0.751844143 0.764275296 0.770566610 0.777290190 0.781970488 0.784697978 0.791438852 0.793819248 0.794731853 0.816795191 0.822030543 0.825683559 0.826626932 0.833891156 0.851102097 0.857996393 0.875381333 0.879697950 0.898899915 0.901333744 0.907529037 0.917796866 0.920272185 0.929272664 0.934616914 1.054252030 1.078146123 1.292700143</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.13447814" y3="-1.45371981" z3="2.08591957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.97923424" y3="-0.85410483" z3="2.46737142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.27847103" y3="-1.5649162" z3="0.99789928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20928027" y3="-0.87023166" z3="2.244284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.04652222" y3="-2.81763962" z3="2.76792333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.26382501" y3="-3.41997293" z3="2.2730886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.9945328" y3="-3.36777764" z3="2.62211614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.72539765" y3="-2.75487563" z3="4.26240338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75345096" y3="-2.24742064" z3="4.41109153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.60135701" y3="-3.78161009" z3="4.65067902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.79546512" y3="-2.03627173" z3="5.10235731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77574419" y3="-2.52405448" z3="4.97501922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88408025" y3="-0.98490016" z3="4.77621411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.42254165" y3="-2.05407711" z3="6.55517289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53006157" y3="-1.66873766" z3="8.18719793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.29993378" y3="-2.73891483" z3="8.02382865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.04091375" y3="-1.62613513" z3="9.16681618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.22127939" y3="-0.87896767" z3="8.23667476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.65044999" y3="-1.19283491" z3="9.12968217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.45103226" y3="0.19060964" z3="8.38246938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.33629193" y3="-1.05532928" z3="7.00115605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.91411982" y3="-0.83033911" z3="6.0843102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.0487954" y3="-2.1203072" z3="6.92198338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9246483" y3="-0.18682573" z3="7.00628045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.56694403" y3="-0.49072887" z3="6.16021175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.50746665" y3="-0.39397514" z3="7.92334632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6486969" y3="1.31347856" z3="6.90369469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.09395507" y3="1.69517048" z3="7.77833434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.58910515" y3="1.88677011" z3="6.83620676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.05002742" y3="1.54416962" z3="6.00342372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.06258459" y3="-2.86750914" z3="7.33459918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.22512546" y3="-2.31233846" z3="8.25050891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.46211084" y3="-1.19334966" z3="7.08418984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.04804742" y3="-0.48249225" z3="6.36113193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.02570366" y3="3.23450193" z3="8.42401255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78200492" y3="3.753712" z3="9.03907858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63715951" y3="3.95660285" z3="7.68578095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.19033144" y3="2.95443181" z3="9.09069784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61556307" y3="2.00198451" z3="7.74109863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42273108" y3="2.31114804" z3="7.05086311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83540521" y3="1.53701358" z3="7.11362133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16350409" y3="0.99037505" z3="8.74478928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.90472735" y3="1.49733112" z3="9.394221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37549543" y3="0.63176695" z3="9.42904645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92771408" y3="-0.20066519" z3="8.18992507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.31500877" y3="-1.10195925" z3="8.9918023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58785222" y3="0.07325305" z3="7.33282836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1345,-1.4537,2.0859;-4.9792,-.8541,2.4674;-4.2785,-1.5649,.9979;-3.2093,-.8702,2.2443;-4.0465,-2.8176,2.7679;-3.2638,-3.42,2.2731;-4.9945,-3.3678,2.6221;-3.7254,-2.7549,4.2624;-2.7535,-2.2474,4.4111;-3.6014,-3.7816,4.6507;-4.7955,-2.0363,5.1024;-5.7757,-2.5241,4.975;-4.8841,-.9849,4.7762;-4.4225,-2.0541,6.5552;-2.5301,-1.6687,8.1872;-2.2999,-2.7389,8.0238;-3.0409,-1.6261,9.1668;-1.2213,-.879,8.2367;-.6504,-1.1928,9.1297;-1.451,.1906,8.3825;-.3363,-1.0553,7.0012;-.9141,-.8303,6.0843;-.0488,-2.1203,6.922;.9246,-.1868,7.0063;1.5669,-.4907,6.1602;1.5075,-.394,7.9233;.6487,1.3135,6.9037;.094,1.6952,7.7783;1.5891,1.8868,6.8362;.05,1.5442,6.0034;-5.0626,-2.8675,7.3346;-5.2251,-2.3123,8.2505;-3.4621,-1.1933,7.0842;-3.048,-.4825,6.3611;-3.0257,3.2345,8.424;-3.782,3.7537,9.0391;-2.6372,3.9566,7.6858;-2.1903,2.9544,9.0907;-3.6156,2.002,7.7411;-4.4227,2.3111,7.0509;-2.8354,1.537,7.1136;-4.1635,.9904,8.7448;-4.9047,1.4973,9.3942;-3.3755,.6318,9.429;-4.9277,-.2007,8.1899;-5.315,-1.102,8.9918;-5.5879,.0733,7.3328;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262532867140</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">0.002825543761 0.000484298153 0.025476782701 0.008421645292</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">-0.116244907 0.000029578 0.000042060 0.000071860 0.000157527 0.000175095 0.000351848 0.000713036 0.000926855 0.000998015 0.001696248 0.002172286 0.002768538 0.003307175 0.003474602 0.004378584 0.005352769 0.006325180 0.006450654 0.006791011 0.008134050 0.010260660 0.012064623 0.013419016 0.016963985 0.018335508 0.020152614 0.022609320 0.022913586 0.029258892 0.032659929 0.033067614 0.034999212 0.035644556 0.039260558 0.041325261 0.043272640 0.046352087 0.046758829 0.047641358 0.051148454 0.051646958 0.052265915 0.053147292 0.053447629 0.053801249 0.056678095 0.057477016 0.061655209 0.065970409 0.068056504 0.070136495 0.070958553 0.075605759 0.076009796 0.077092975 0.078320467 0.080729506 0.083923034 0.084700014 0.092969115 0.093932205 0.098619229 0.101728708 0.107602811 0.110419946 0.112439548 0.113320170 0.116245008 0.118096910 0.127240546 0.130057346 0.133136328 0.136304241 0.138037027 0.142759608 0.145229620 0.147554920 0.154670316 0.166804517 0.170906016 0.176626730 0.178349206 0.187844252 0.193157955 0.203440101 0.206259093 0.215406607 0.222442599 0.234306163 0.241967286 0.283606686 0.300341554 0.314562672 0.342373420 0.373237260 0.391029843 0.422708776 0.459486443 0.525731211 0.552672385 0.586536654 0.602371129 0.608959032 0.637130863 0.694401096 0.745301205 0.751852742 0.764318388 0.770621776 0.777350437 0.781975951 0.784715368 0.791446498 0.793831996 0.794731782 0.816795673 0.822052127 0.825722904 0.826627662 0.833899474 0.851189286 0.858000022 0.875382503 0.879729998 0.899020925 0.901391685 0.907573100 0.917800016 0.920289480 0.929274722 0.934686369 1.054448198 1.078141180 1.292788616</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="-4.13996938" y3="-1.45282392" z3="2.07943199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98298213" y3="-0.84991973" z3="2.45955521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.28165548" y3="-1.56260389" z3="0.99091639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21259428" y3="-0.87345223" z3="2.24049059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.05922321" y3="-2.81726544" z3="2.76131374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.27934021" y3="-3.42336648" z3="2.26647369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.00984558" y3="-3.36288076" z3="2.61538776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.73561918" y3="-2.75586325" z3="4.25520438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.75978991" y3="-2.25496577" z3="4.40058156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.61748352" y3="-3.78300658" z3="4.64404247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.79517434" y3="-2.03016102" z3="5.10174828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77997744" y3="-2.51110294" z3="4.9820567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.88056094" y3="-0.97831085" z3="4.77571753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.41243312" y3="-2.05362694" z3="6.55385366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52136785" y3="-1.66305816" z3="8.19173419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.29368498" y3="-2.73673525" z3="8.04789485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03879392" y3="-1.60557469" z3="9.16711555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.21136791" y3="-0.87469872" z3="8.24231407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64332501" y3="-1.18442965" z3="9.13869284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.44129559" y3="0.19584842" z3="8.38254365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.32283321" y3="-1.0565297" z3="7.0100226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.89968382" y3="-0.83794847" z3="6.09108423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.03314728" y3="-2.12136591" z3="6.93710262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.9358858" y3="-0.1847985" z3="7.01158963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.57774572" y3="-0.48918213" z3="6.16533028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.52078813" y3="-0.38752135" z3="7.92833643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.65487424" y3="1.31432251" z3="6.90494126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.10034265" y3="1.69660019" z3="7.77945538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.59305823" y3="1.89082306" z3="6.83401443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.05356993" y3="1.54011687" z3="6.00513031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.0535452" y3="-2.86218973" z3="7.33801762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.22862777" y3="-2.28986141" z3="8.24924888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.44267541" y3="-1.20079993" z3="7.07585274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.02257063" y3="-0.49596302" z3="6.35049277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.02989885" y3="3.22666906" z3="8.42094977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78208535" y3="3.75299532" z3="9.03506885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63840028" y3="3.94300785" z3="7.67879197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.19496876" y3="2.94398027" z3="9.08703236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.62784692" y3="1.99574331" z3="7.74332068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43528897" y3="2.30634962" z3="7.05414106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.85250243" y3="1.52331332" z3="7.11585393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17712452" y3="0.98778061" z3="8.74901895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91391263" y3="1.4963432" z3="9.40207406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38922857" y3="0.62401432" z3="9.43045001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93929208" y3="-0.19785514" z3="8.19026235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.3200766" y3="-1.10798072" z3="8.98329191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59355548" y3="0.06727162" z3="7.32740771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.14,-1.4528,2.0794;-4.983,-.8499,2.4596;-4.2817,-1.5626,.9909;-3.2126,-.8735,2.2405;-4.0592,-2.8173,2.7613;-3.2793,-3.4234,2.2665;-5.0098,-3.3629,2.6154;-3.7356,-2.7559,4.2552;-2.7598,-2.255,4.4006;-3.6175,-3.783,4.644;-4.7952,-2.0302,5.1017;-5.78,-2.5111,4.9821;-4.8806,-.9783,4.7757;-4.4124,-2.0536,6.5539;-2.5214,-1.6631,8.1917;-2.2937,-2.7367,8.0479;-3.0388,-1.6056,9.1671;-1.2114,-.8747,8.2423;-.6433,-1.1844,9.1387;-1.4413,.1958,8.3825;-.3228,-1.0565,7.01;-.8997,-.8379,6.0911;-.0331,-2.1214,6.9371;.9359,-.1848,7.0116;1.5777,-.4892,6.1653;1.5208,-.3875,7.9283;.6549,1.3143,6.9049;.1003,1.6966,7.7795;1.5931,1.8908,6.834;.0536,1.5401,6.0051;-5.0535,-2.8622,7.338;-5.2286,-2.2899,8.2492;-3.4427,-1.2008,7.0759;-3.0226,-.496,6.3505;-3.0299,3.2267,8.4209;-3.7821,3.753,9.0351;-2.6384,3.943,7.6788;-2.195,2.944,9.087;-3.6278,1.9957,7.7433;-4.4353,2.3063,7.0541;-2.8525,1.5233,7.1159;-4.1771,.9878,8.749;-4.9139,1.4963,9.4021;-3.3892,.624,9.4305;-4.9393,-.1979,8.1903;-5.3201,-1.108,8.9833;-5.5936,.0673,7.3274;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262749700014</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">0.000945706704 0.000229483119 0.025944540171 0.008421221535</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">-0.116528561 0.000029039 0.000042237 0.000071066 0.000136793 0.000158906 0.000323009 0.000714533 0.000925418 0.001019067 0.001689418 0.002145686 0.002770818 0.003341842 0.003505385 0.004380635 0.005364572 0.006321639 0.006681041 0.006848645 0.008203738 0.010283415 0.012157072 0.013599587 0.017044883 0.018646279 0.020222111 0.022669764 0.022938510 0.029263109 0.032666174 0.033068415 0.034998933 0.035644288 0.039260526 0.041449060 0.043277233 0.046361474 0.046760158 0.047672548 0.051150440 0.051647312 0.052266093 0.053147626 0.053447275 0.053801192 0.056678057 0.057477142 0.061656507 0.065969756 0.068059729 0.070139131 0.070958589 0.075606518 0.076009875 0.077092528 0.078321285 0.080730355 0.083924635 0.084704457 0.092978220 0.093932680 0.098620381 0.101735136 0.107605018 0.110424046 0.112439598 0.113321970 0.116245803 0.118097221 0.127254771 0.130068872 0.133136117 0.136306557 0.138039782 0.142760174 0.145231046 0.147555050 0.154669928 0.166804560 0.170905921 0.176626813 0.178347172 0.187846591 0.193158535 0.203443641 0.206267770 0.215407709 0.222447497 0.234302779 0.241981202 0.283628243 0.300424288 0.314563012 0.342368365 0.373235621 0.391117604 0.422711275 0.459486869 0.525731025 0.552677262 0.586536828 0.602371737 0.608965286 0.637148501 0.694414966 0.745304490 0.751853848 0.764320128 0.770676535 0.777407080 0.781976398 0.784729175 0.791463286 0.793832226 0.794735708 0.816796076 0.822052826 0.825732812 0.826632512 0.833899376 0.851214595 0.858002194 0.875383764 0.879738938 0.899022199 0.901413540 0.907576942 0.917802119 0.920304038 0.929287395 0.934686593 1.054477023 1.078138350 1.292827953</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="-4.14858971" y3="-1.45102809" z3="2.07455958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98686038" y3="-0.84205418" z3="2.45563486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.29230788" y3="-1.55971742" z3="0.98616905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21681504" y3="-0.87837148" z3="2.23436449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.076825" y3="-2.81631033" z3="2.75595355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.30528475" y3="-3.42954027" z3="2.25665919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.03330175" y3="-3.35306082" z3="2.6146437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.7439948" y3="-2.75930861" z3="4.24829572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76183076" y3="-2.26907565" z3="4.38823873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.63513641" y3="-3.7881921" z3="4.63526506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.79078607" y3="-2.02306552" z3="5.1016578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78137253" y3="-2.4930851" z3="4.98566704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.86607131" y3="-0.96965968" z3="4.77798808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.40402742" y3="-2.05404722" z3="6.55292309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51523307" y3="-1.65696359" z3="8.19625229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.28739455" y3="-2.73091864" z3="8.0593743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03506321" y3="-1.59369784" z3="9.16960946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20559682" y3="-0.86706983" z3="8.24730408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64257599" y3="-1.16892252" z3="9.14972054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.43747561" y3="0.20446903" z3="8.37786974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.3085957" y3="-1.05784837" z3="7.02223031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.88014854" y3="-0.84973028" z3="6.09745234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-0.01489205" y3="-2.12245866" z3="6.96126651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.94793855" y3="-0.18258633" z3="7.02241283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.59228452" y3="-0.48994527" z3="6.17905949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.53182777" y3="-0.37874869" z3="7.94127709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.66350993" y3="1.31529775" z3="6.90703606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.10971806" y3="1.70170774" z3="7.7801764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.60027947" y3="1.89348973" z3="6.83098374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.0601699" y3="1.5342853" z3="6.00685757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.04487608" y3="-2.86386715" z3="7.33391551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.22709167" y3="-2.28932813" z3="8.24635827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.43626698" y3="-1.19985893" z3="7.07806943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.01371327" y3="-0.49788111" z3="6.35064537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.03420744" y3="3.22059776" z3="8.41731324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78258547" y3="3.7504483" z3="9.03294455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.64112687" y3="3.93462627" z3="7.67387016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.19907135" y3="2.93392908" z3="9.08144161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63877066" y3="1.99252126" z3="7.74109229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44906761" y3="2.30576904" z3="7.05644017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.86808569" y3="1.51862826" z3="7.1092996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18507348" y3="0.98353602" z3="8.74670555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92444145" y3="1.48810176" z3="9.39988984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39638961" y3="0.62125796" z3="9.42799356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93902714" y3="-0.20550877" z3="8.18362399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.31981503" y3="-1.11584756" z3="8.97820084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59342307" y3="0.05837014" z3="7.32064514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1486,-1.451,2.0746;-4.9869,-.8421,2.4556;-4.2923,-1.5597,.9862;-3.2168,-.8784,2.2344;-4.0768,-2.8163,2.756;-3.3053,-3.4295,2.2567;-5.0333,-3.3531,2.6146;-3.744,-2.7593,4.2483;-2.7618,-2.2691,4.3882;-3.6351,-3.7882,4.6353;-4.7908,-2.0231,5.1017;-5.7814,-2.4931,4.9857;-4.8661,-.9697,4.778;-4.404,-2.054,6.5529;-2.5152,-1.657,8.1963;-2.2874,-2.7309,8.0594;-3.0351,-1.5937,9.1696;-1.2056,-.8671,8.2473;-.6426,-1.1689,9.1497;-1.4375,.2045,8.3779;-.3086,-1.0578,7.0222;-.8801,-.8497,6.0975;-.0149,-2.1225,6.9613;.9479,-.1826,7.0224;1.5923,-.4899,6.1791;1.5318,-.3787,7.9413;.6635,1.3153,6.907;.1097,1.7017,7.7802;1.6003,1.8935,6.831;.0602,1.5343,6.0069;-5.0449,-2.8639,7.3339;-5.2271,-2.2893,8.2464;-3.4363,-1.1999,7.0781;-3.0137,-.4979,6.3506;-3.0342,3.2206,8.4173;-3.7826,3.7504,9.0329;-2.6411,3.9346,7.6739;-2.1991,2.9339,9.0814;-3.6388,1.9925,7.7411;-4.4491,2.3058,7.0564;-2.8681,1.5186,7.1093;-4.1851,.9835,8.7467;-4.9244,1.4881,9.3999;-3.3964,.6213,9.428;-4.939,-.2055,8.1836;-5.3198,-1.1158,8.9782;-5.5934,.0584,7.3206;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262851650638</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">0.000546920615 0.000147510886 0.027680968867 0.008422526026</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">-0.116578456 0.000035407 0.000047995 0.000070856 0.000157398 0.000214893 0.000363010 0.000718322 0.000926091 0.001018267 0.001671178 0.002184600 0.002772299 0.003334298 0.003497417 0.004380063 0.005367878 0.006327438 0.006669885 0.006855235 0.008204013 0.010287015 0.012162193 0.013596178 0.017047858 0.018642441 0.020221577 0.022671824 0.022940419 0.029263944 0.032666093 0.033068512 0.035001407 0.035644250 0.039260774 0.041473943 0.043281323 0.046364472 0.046760773 0.047685044 0.051150439 0.051648001 0.052266094 0.053147774 0.053447608 0.053801966 0.056677982 0.057478754 0.061657347 0.065970220 0.068062161 0.070139669 0.070959785 0.075607200 0.076009648 0.077092489 0.078321268 0.080730422 0.083924987 0.084704883 0.092984548 0.093935102 0.098620264 0.101738756 0.107604913 0.110423885 0.112439573 0.113324168 0.116246654 0.118097795 0.127266566 0.130081996 0.133136368 0.136306370 0.138041151 0.142762227 0.145242791 0.147558212 0.154670744 0.166804936 0.170906380 0.176626904 0.178347962 0.187847147 0.193162759 0.203444576 0.206269048 0.215420650 0.222447186 0.234303646 0.241981560 0.283627645 0.300445128 0.314563450 0.342378601 0.373253895 0.391123587 0.422711616 0.459488983 0.525731501 0.552678284 0.586536887 0.602375267 0.608967797 0.637149108 0.694430746 0.745304510 0.751854218 0.764322775 0.770685558 0.777406964 0.781976344 0.784733518 0.791463155 0.793832225 0.794737449 0.816796645 0.822055061 0.825735802 0.826634570 0.833902495 0.851214994 0.858004236 0.875384062 0.879739977 0.899029576 0.901422636 0.907578772 0.917803030 0.920306500 0.929289052 0.934707369 1.054497057 1.078142307 1.292836872</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="-4.15776485" y3="-1.44906408" z3="2.07133261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98889929" y3="-0.83292071" z3="2.45667286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.30739538" y3="-1.5556354" z3="0.98348842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22018204" y3="-0.88478902" z3="2.22732849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.09512391" y3="-2.8155915" z3="2.75120736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.33296572" y3="-3.43610896" z3="2.24640149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.05791075" y3="-3.34256279" z3="2.61544394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.75256678" y3="-2.76356815" z3="4.24164574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76417032" y3="-2.28436421" z3="4.37631362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.65311546" y3="-3.7940151" z3="4.62699195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78610553" y3="-2.01633277" z3="5.10133374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78274466" y3="-2.47443039" z3="4.98887884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.8499898" y3="-0.96154164" z3="4.77965607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.39355662" y3="-2.05504953" z3="6.55115479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50866659" y3="-1.65344215" z3="8.19994837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.27864345" y3="-2.72755417" z3="8.06778256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.03201041" y3="-1.58818103" z3="9.1712781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.20087281" y3="-0.86052704" z3="8.25326683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64255133" y3="-1.15389258" z3="9.16138087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.43602865" y3="0.21155707" z3="8.37383191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.29646565" y3="-1.05902226" z3="7.03493228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.86378855" y3="-0.8602943" z3="6.10546892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.00029957" y3="-2.12331239" z3="6.98464963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.95827138" y3="-0.18109349" z3="7.03460028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.60641917" y3="-0.4924783" z3="6.19559598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.53915422" y3="-0.3705054" z3="7.95682114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.67180612" y3="1.31560596" z3="6.90908088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.11731437" y3="1.70721709" z3="7.77946573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.60784766" y3="1.89446903" z3="6.82946342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.06855494" y3="1.52781163" z3="6.00723028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.03147612" y3="-2.86872679" z3="7.33031391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.22078017" y3="-2.29143006" z3="8.24360237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.42564657" y3="-1.20102632" z3="7.07674996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-3.00320394" y3="-0.49708968" z3="6.35120385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.03988246" y3="3.21701887" z3="8.41450323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78504174" y3="3.74663461" z3="9.03411469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.64807678" y3="3.93210942" z3="7.67148882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20292951" y3="2.92696551" z3="9.07488191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6487091" y3="1.99183547" z3="7.73708919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.46173958" y3="2.30792501" z3="7.05700318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.88127628" y3="1.51931385" z3="7.10049827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19130083" y3="0.98007479" z3="8.74188764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93317416" y3="1.48128857" z3="9.3950837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4012749" y3="0.62093041" z3="9.42332962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.939655" y3="-0.21156177" z3="8.17747731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.3186749" y3="-1.12348521" z3="8.97131886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59279085" y3="0.04817717" z3="7.31215824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1578,-1.4491,2.0713;-4.9889,-.8329,2.4567;-4.3074,-1.5556,.9835;-3.2202,-.8848,2.2273;-4.0951,-2.8156,2.7512;-3.333,-3.4361,2.2464;-5.0579,-3.3426,2.6154;-3.7526,-2.7636,4.2416;-2.7642,-2.2844,4.3763;-3.6531,-3.794,4.627;-4.7861,-2.0163,5.1013;-5.7827,-2.4744,4.9889;-4.85,-.9615,4.7797;-4.3936,-2.055,6.5512;-2.5087,-1.6534,8.1999;-2.2786,-2.7276,8.0678;-3.032,-1.5882,9.1713;-1.2009,-.8605,8.2533;-.6426,-1.1539,9.1614;-1.436,.2116,8.3738;-.2965,-1.059,7.0349;-.8638,-.8603,6.1055;.0003,-2.1233,6.9846;.9583,-.1811,7.0346;1.6064,-.4925,6.1956;1.5392,-.3705,7.9568;.6718,1.3156,6.9091;.1173,1.7072,7.7795;1.6078,1.8945,6.8295;.0686,1.5278,6.0072;-5.0315,-2.8687,7.3303;-5.2208,-2.2914,8.2436;-3.4256,-1.201,7.0767;-3.0032,-.4971,6.3512;-3.0399,3.217,8.4145;-3.785,3.7466,9.0341;-2.6481,3.9321,7.6715;-2.2029,2.927,9.0749;-3.6487,1.9918,7.7371;-4.4617,2.3079,7.057;-2.8813,1.5193,7.1005;-4.1913,.9801,8.7419;-4.9332,1.4813,9.3951;-3.4013,.6209,9.4233;-4.9397,-.2116,8.1775;-5.3187,-1.1235,8.9713;-5.5928,.0482,7.3122;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262931196525</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">0.000507304017 0.000092916911 0.028661468519 0.008421105592</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">-0.116571490 0.000035300 0.000044085 0.000070410 0.000156659 0.000207011 0.000355456 0.000723770 0.000925431 0.001012244 0.001674318 0.002177446 0.002771877 0.003333379 0.003497797 0.004379651 0.005372372 0.006327738 0.006675514 0.006853805 0.008204012 0.010284963 0.012162398 0.013601502 0.017047351 0.018651412 0.020223684 0.022671323 0.022940688 0.029264271 0.032666055 0.033068517 0.035001396 0.035644230 0.039260865 0.041474738 0.043281447 0.046364981 0.046760928 0.047684593 0.051150455 0.051648358 0.052266090 0.053147516 0.053447456 0.053801752 0.056677941 0.057478681 0.061658465 0.065970355 0.068062785 0.070139585 0.070958842 0.075607136 0.076009524 0.077092571 0.078321177 0.080730465 0.083925012 0.084704801 0.092983769 0.093935121 0.098620280 0.101738421 0.107604801 0.110423850 0.112439547 0.113324496 0.116246764 0.118097823 0.127267826 0.130082031 0.133136529 0.136306379 0.138041416 0.142761902 0.145244771 0.147557597 0.154670919 0.166804900 0.170906262 0.176627811 0.178347616 0.187846942 0.193162030 0.203444721 0.206268898 0.215418178 0.222447444 0.234300911 0.241981183 0.283629077 0.300444973 0.314564571 0.342378875 0.373254176 0.391123437 0.422712558 0.459488871 0.525731966 0.552678382 0.586536813 0.602375216 0.608967804 0.637148899 0.694430438 0.745304580 0.751854096 0.764322693 0.770686115 0.777406951 0.781976214 0.784733484 0.791462951 0.793832123 0.794737772 0.816796539 0.822055009 0.825736084 0.826634419 0.833902025 0.851215353 0.858004221 0.875384084 0.879740452 0.899029799 0.901422808 0.907579348 0.917802919 0.920306411 0.929289687 0.934707328 1.054496621 1.078143108 1.292837666</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="-4.16691545" y3="-1.44786886" z3="2.06802093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98982252" y3="-0.8239103" z3="2.45855267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.32377362" y3="-1.5519972" z3="0.98091719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22293976" y3="-0.89292484" z3="2.21916433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.11390012" y3="-2.81563284" z3="2.7463213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.36162719" y3="-3.44360464" z3="2.23591366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.08306658" y3="-3.33235469" z3="2.61639858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.76127356" y3="-2.76880156" z3="4.23466772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76673089" y3="-2.30084173" z3="4.36375856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.67150419" y3="-3.80063564" z3="4.61861781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.78124298" y3="-2.01046545" z3="5.10061261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78368172" y3="-2.45677025" z3="4.99198246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.83397452" y3="-0.95464387" z3="4.78048048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.38378087" y3="-2.05560832" z3="6.54889086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5024304" y3="-1.65069079" z3="8.20156063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26958161" y3="-2.72426974" z3="8.07067893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02888161" y3="-1.58650407" z3="9.17122463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19685545" y3="-0.85423943" z3="8.25834144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64381411" y3="-1.13954618" z3="9.17224966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.43545753" y3="0.21815106" z3="8.36942877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2841197" y3="-1.05985655" z3="7.04742043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.84612816" y3="-0.86969045" z3="6.11291109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.01521458" y3="-2.12385224" z3="7.007419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.96906016" y3="-0.17969851" z3="7.04801684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.62199635" y3="-0.49547573" z3="6.21434143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.54561069" y3="-0.36223309" z3="7.9743737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.6809556" y3="1.31573033" z3="6.91143418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1241053" y3="1.7127724" z3="7.77785654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.61646357" y3="1.89517074" z3="6.82985823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.07948881" y3="1.52090175" z3="6.0067492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.01863545" y3="-2.87321723" z3="7.32631438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.21291462" y3="-2.29603094" z3="8.24017473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.41760237" y3="-1.20081953" z3="7.07633232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9959369" y3="-0.49433599" z3="6.35279347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.04655075" y3="3.21528907" z3="8.41210788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.78914258" y3="3.74322935" z3="9.03623584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.65761231" y3="3.93236326" z3="7.66945385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.20698328" y3="2.92313532" z3="9.06822303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65800193" y3="1.99203567" z3="7.73371025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.47370066" y3="2.30981061" z3="7.05765549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.89295673" y3="1.521405" z3="7.09285423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19650297" y3="0.97737427" z3="8.73776918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94099735" y3="1.47477439" z3="9.39089972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40514472" y3="0.6214457" z3="9.41938842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93869037" y3="-0.21725645" z3="8.17186866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.31623214" y3="-1.13022708" z3="8.96578567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.59127141" y3="0.03975254" z3="7.30562083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1669,-1.4479,2.068;-4.9898,-.8239,2.4586;-4.3238,-1.552,.9809;-3.2229,-.8929,2.2192;-4.1139,-2.8156,2.7463;-3.3616,-3.4436,2.2359;-5.0831,-3.3324,2.6164;-3.7613,-2.7688,4.2347;-2.7667,-2.3008,4.3638;-3.6715,-3.8006,4.6186;-4.7812,-2.0105,5.1006;-5.7837,-2.4568,4.992;-4.834,-.9546,4.7805;-4.3838,-2.0556,6.5489;-2.5024,-1.6507,8.2016;-2.2696,-2.7243,8.0707;-3.0289,-1.5865,9.1712;-1.1969,-.8542,8.2583;-.6438,-1.1395,9.1722;-1.4355,.2182,8.3694;-.2841,-1.0599,7.0474;-.8461,-.8697,6.1129;.0152,-2.1239,7.0074;.9691,-.1797,7.048;1.622,-.4955,6.2143;1.5456,-.3622,7.9744;.681,1.3157,6.9114;.1241,1.7128,7.7779;1.6165,1.8952,6.8299;.0795,1.5209,6.0067;-5.0186,-2.8732,7.3263;-5.2129,-2.296,8.2402;-3.4176,-1.2008,7.0763;-2.9959,-.4943,6.3528;-3.0466,3.2153,8.4121;-3.7891,3.7432,9.0362;-2.6576,3.9324,7.6695;-2.207,2.9231,9.0682;-3.658,1.992,7.7337;-4.4737,2.3098,7.0577;-2.893,1.5214,7.0929;-4.1965,.9774,8.7378;-4.941,1.4748,9.3909;-3.4051,.6214,9.4194;-4.9387,-.2173,8.1719;-5.3162,-1.1302,8.9658;-5.5913,.0398,7.3056;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262997724437</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">0.000454251075 0.000087446014 0.029325372554 0.008420908710</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">-0.116570337 0.000035385 0.000044507 0.000071831 0.000156143 0.000211631 0.000355053 0.000723568 0.000925196 0.001004418 0.001675182 0.002180871 0.002772235 0.003333045 0.003498097 0.004380169 0.005373320 0.006327860 0.006675170 0.006853383 0.008204313 0.010284630 0.012162414 0.013602233 0.017047023 0.018653820 0.020223720 0.022671139 0.022940784 0.029264280 0.032665963 0.033068517 0.035001430 0.035644194 0.039260837 0.041474877 0.043281863 0.046364700 0.046760888 0.047684873 0.051150641 0.051648494 0.052266059 0.053147203 0.053447365 0.053801548 0.056677631 0.057478487 0.061658349 0.065970225 0.068062785 0.070139305 0.070957857 0.075606668 0.076008758 0.077092636 0.078321188 0.080730231 0.083924661 0.084704948 0.092983721 0.093935062 0.098620269 0.101738270 0.107604434 0.110423743 0.112439469 0.113324619 0.116246824 0.118097863 0.127268057 0.130082407 0.133136639 0.136306303 0.138041241 0.142761748 0.145244975 0.147557340 0.154670959 0.166805003 0.170906072 0.176625973 0.178347764 0.187846910 0.193161546 0.203444269 0.206268768 0.215414507 0.222444408 0.234297218 0.241978664 0.283629098 0.300446025 0.314564101 0.342378863 0.373254437 0.391123261 0.422712356 0.459488751 0.525731938 0.552678291 0.586536799 0.602375284 0.608967955 0.637148852 0.694430514 0.745304652 0.751853961 0.764322649 0.770686315 0.777407063 0.781976049 0.784733668 0.791462702 0.793832009 0.794737324 0.816796459 0.822055093 0.825736078 0.826634273 0.833901414 0.851215302 0.858004241 0.875383898 0.879739896 0.899029991 0.901422961 0.907579281 0.917802700 0.920306436 0.929289567 0.934707420 1.054496829 1.078143755 1.292837429</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="-4.17610751" y3="-1.4472995" z3="2.06462314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98995516" y3="-0.81512883" z3="2.46098463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.34113819" y3="-1.54881887" z3="0.97845966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22543688" y3="-0.90230763" z3="2.21009672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.1330212" y3="-2.81620152" z3="2.74139515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.39095256" y3="-3.4516957" z3="2.22539516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.10854979" y3="-3.32235338" z3="2.61744963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.77048527" y3="-2.77466173" z3="4.22757467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.76990717" y3="-2.31814696" z3="4.35109128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.69050747" y3="-3.80775052" z3="4.61026482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.77679292" y3="-2.00514829" z3="5.09942139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78487197" y3="-2.43960383" z3="4.99468542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.81828178" y3="-0.94852049" z3="4.78052286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.37419182" y3="-2.05654903" z3="6.54613279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49613669" y3="-1.64848663" z3="8.20291536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.26029494" y3="-2.72175333" z3="8.07371526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02587551" y3="-1.5849036" z3="9.17094069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.19297423" y3="-0.8483366" z3="8.26298033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64500369" y3="-1.12577533" z3="9.1823207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.4351681" y3="0.22422398" z3="8.36493141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2722094" y3="-1.06024746" z3="7.05933183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.82877983" y3="-0.87766566" z3="6.12006679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.02927719" y3="-2.12390019" z3="7.02867995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.97962525" y3="-0.17816023" z3="7.06184767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.63804735" y3="-0.49837265" z3="6.23417819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.55085625" y3="-0.35398367" z3="7.99281241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.69045413" y3="1.31597739" z3="6.91403388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1296226" y3="1.71827729" z3="7.77547155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.62570594" y3="1.895811" z3="6.83246155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.09260672" y3="1.51443461" z3="6.00546017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-5.00612827" y3="-2.87744196" z3="7.32231918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.20553922" y3="-2.29863943" z3="8.23672283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.40879289" y3="-1.20146664" z3="7.07461524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98773726" y3="-0.4925217" z3="6.35310469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.05430481" y3="3.21474259" z3="8.41067234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.79531541" y3="3.73945084" z3="9.03936271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.66949981" y3="3.93478868" z3="7.66873263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21167709" y3="2.92187722" z3="9.0625196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6662781" y3="1.99257296" z3="7.73088189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.48445212" y3="2.31106835" z3="7.05820149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.90259674" y3="1.52458994" z3="7.08652091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20043577" y3="0.97464592" z3="8.73395956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9469555" y3="1.46824484" z3="9.38764175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40752666" y3="0.62134475" z3="9.41514243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93739852" y3="-0.22224106" z3="8.16649713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.3135364" y3="-1.13665124" z3="8.95961999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58886282" y3="0.03202057" z3="7.29859236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1761,-1.4473,2.0646;-4.99,-.8151,2.461;-4.3411,-1.5488,.9785;-3.2254,-.9023,2.2101;-4.133,-2.8162,2.7414;-3.391,-3.4517,2.2254;-5.1085,-3.3224,2.6174;-3.7705,-2.7747,4.2276;-2.7699,-2.3181,4.3511;-3.6905,-3.8078,4.6103;-4.7768,-2.0051,5.0994;-5.7849,-2.4396,4.9947;-4.8183,-.9485,4.7805;-4.3742,-2.0565,6.5461;-2.4961,-1.6485,8.2029;-2.2603,-2.7218,8.0737;-3.0259,-1.5849,9.1709;-1.193,-.8483,8.263;-.645,-1.1258,9.1823;-1.4352,.2242,8.3649;-.2722,-1.0602,7.0593;-.8288,-.8777,6.1201;.0293,-2.1239,7.0287;.9796,-.1782,7.0618;1.638,-.4984,6.2342;1.5509,-.354,7.9928;.6905,1.316,6.914;.1296,1.7183,7.7755;1.6257,1.8958,6.8325;.0926,1.5144,6.0055;-5.0061,-2.8774,7.3223;-5.2055,-2.2986,8.2367;-3.4088,-1.2015,7.0746;-2.9877,-.4925,6.3531;-3.0543,3.2147,8.4107;-3.7953,3.7395,9.0394;-2.6695,3.9348,7.6687;-2.2117,2.9219,9.0625;-3.6663,1.9926,7.7309;-4.4845,2.3111,7.0582;-2.9026,1.5246,7.0865;-4.2004,.9746,8.734;-4.947,1.4682,9.3876;-3.4075,.6213,9.4151;-4.9374,-.2222,8.1665;-5.3135,-1.1367,8.9596;-5.5889,.032,7.2986;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263054408190</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">0.000380887344 0.000077542728 0.030226105713 0.008422553095</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">-0.116570591 0.000033912 0.000038618 0.000071404 0.000155933 0.000205626 0.000364188 0.000724009 0.000924895 0.001006815 0.001674082 0.002180387 0.002772196 0.003333023 0.003498321 0.004380176 0.005373876 0.006327989 0.006675946 0.006853537 0.008204119 0.010284861 0.012162424 0.013602350 0.017046759 0.018653822 0.020223806 0.022671443 0.022940967 0.029264334 0.032665890 0.033068517 0.035001415 0.035644285 0.039260833 0.041475101 0.043282441 0.046364429 0.046760877 0.047685147 0.051150444 0.051648531 0.052266017 0.053146681 0.053447311 0.053801337 0.056677336 0.057478178 0.061658152 0.065970090 0.068062881 0.070138901 0.070956434 0.075606152 0.076007736 0.077092707 0.078321168 0.080729968 0.083924339 0.084704582 0.092983721 0.093935086 0.098620259 0.101738066 0.107604091 0.110423435 0.112439335 0.113324625 0.116246944 0.118097892 0.127268253 0.130082656 0.133136619 0.136306261 0.138041072 0.142761566 0.145245274 0.147556592 0.154671031 0.166804853 0.170905827 0.176624479 0.178347937 0.187846862 0.193161066 0.203443777 0.206268616 0.215407780 0.222440424 0.234289910 0.241975853 0.283629063 0.300445718 0.314563023 0.342378895 0.373254347 0.391123111 0.422712256 0.459488549 0.525731090 0.552678245 0.586536668 0.602375305 0.608967952 0.637148724 0.694430560 0.745304626 0.751853818 0.764322679 0.770686150 0.777407104 0.781975799 0.784733764 0.791462210 0.793831797 0.794735372 0.816796365 0.822054834 0.825736033 0.826633844 0.833900563 0.851215254 0.858004238 0.875383199 0.879739027 0.899029949 0.901422924 0.907579110 0.917802458 0.920306179 0.929289205 0.934707248 1.054496764 1.078143622 1.292836645</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="-4.18472515" y3="-1.44804584" z3="2.06050148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98895108" y3="-0.80697352" z3="2.46223898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.3578964" y3="-1.54733312" z3="0.97540409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22711701" y3="-0.91367636" z3="2.19997566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.15261173" y3="-2.81765064" z3="2.73658625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.42117867" y3="-3.46132953" z3="2.21552269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.13466637" y3="-3.31264071" z3="2.61882153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.78033583" y3="-2.78089549" z3="4.22054895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.77354611" y3="-2.33649008" z3="4.33821606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.71096444" y3="-3.81499535" z3="4.60262406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.77243119" y3="-1.9991472" z3="5.09777192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78630888" y3="-2.42113161" z3="4.9970104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.80190124" y3="-0.94193699" z3="4.77958324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.36522168" y3="-2.05653307" z3="6.54297484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48999353" y3="-1.64665817" z3="8.20312294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.25118507" y3="-2.71915586" z3="8.07391671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.02258832" y3="-1.58516023" z3="9.16960836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18916179" y3="-0.84298985" z3="8.26712527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64627551" y3="-1.11359339" z3="9.19145831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.43461029" y3="0.22957278" z3="8.3610786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.26059705" y3="-1.06006098" z3="7.0704991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.8120351" y3="-0.88397721" z3="6.12693897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.04275015" y3="-2.1233552" z3="7.0480731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="0.99005588" y3="-0.1763004" z3="7.07580673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.65434042" y3="-0.50067036" z3="6.25446174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.55537651" y3="-0.34587157" z3="8.01154504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.70019065" y3="1.31655711" z3="6.91721831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13387143" y3="1.72347464" z3="7.77290372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.63533953" y3="1.89684694" z3="6.83763643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.10754602" y3="1.50882222" z3="6.00391098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.99451078" y3="-2.88084909" z3="7.31739591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.19790556" y3="-2.30225024" z3="8.23282915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.4009894" y3="-1.20107615" z3="7.07326254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.98024196" y3="-0.48998082" z3="6.35361162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.06287534" y3="3.21527988" z3="8.40958137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.80322868" y3="3.73641555" z3="9.04200292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.68245463" y3="3.93819318" z3="7.66815073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.21732859" y3="2.92300663" z3="9.05787092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.67375905" y3="1.99314138" z3="7.72881833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4942293" y3="2.31111234" z3="7.05871259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.91057298" y3="1.52802246" z3="7.08179263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20336204" y3="0.97203088" z3="8.73104622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95197865" y3="1.46164093" z3="9.3852903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40887532" y3="0.62141118" z3="9.41175006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.93482992" y3="-0.22727635" z3="8.16189674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.30932273" y3="-1.1431579" z3="8.95472662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58618729" y3="0.0249725" z3="7.29352873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1847,-1.448,2.0605;-4.989,-.807,2.4622;-4.3579,-1.5473,.9754;-3.2271,-.9137,2.2;-4.1526,-2.8177,2.7366;-3.4212,-3.4613,2.2155;-5.1347,-3.3126,2.6188;-3.7803,-2.7809,4.2205;-2.7735,-2.3365,4.3382;-3.711,-3.815,4.6026;-4.7724,-1.9991,5.0978;-5.7863,-2.4211,4.997;-4.8019,-.9419,4.7796;-4.3652,-2.0565,6.543;-2.49,-1.6467,8.2031;-2.2512,-2.7192,8.0739;-3.0226,-1.5852,9.1696;-1.1892,-.843,8.2671;-.6463,-1.1136,9.1915;-1.4346,.2296,8.3611;-.2606,-1.0601,7.0705;-.812,-.884,6.1269;.0428,-2.1234,7.0481;.9901,-.1763,7.0758;1.6543,-.5007,6.2545;1.5554,-.3459,8.0115;.7002,1.3166,6.9172;.1339,1.7235,7.7729;1.6353,1.8968,6.8376;.1075,1.5088,6.0039;-4.9945,-2.8808,7.3174;-5.1979,-2.3023,8.2328;-3.401,-1.2011,7.0733;-2.9802,-.49,6.3536;-3.0629,3.2153,8.4096;-3.8032,3.7364,9.042;-2.6825,3.9382,7.6682;-2.2173,2.923,9.0579;-3.6738,1.9931,7.7288;-4.4942,2.3111,7.0587;-2.9106,1.528,7.0818;-4.2034,.972,8.731;-4.952,1.4616,9.3853;-3.4089,.6214,9.4118;-4.9348,-.2273,8.1619;-5.3093,-1.1432,8.9547;-5.5862,.025,7.2935;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263102522506</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">0.000349329344 0.000085632232 0.030843045106 0.008422248035</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">-0.116570463 0.000035258 0.000043004 0.000074014 0.000155157 0.000203295 0.000354104 0.000722522 0.000924935 0.001006344 0.001673645 0.002181223 0.002772181 0.003333002 0.003498347 0.004380087 0.005374201 0.006328031 0.006676291 0.006853449 0.008203901 0.010284970 0.012162458 0.013602664 0.017046409 0.018654257 0.020223523 0.022671316 0.022941054 0.029264379 0.032665695 0.033068504 0.035001438 0.035644245 0.039260832 0.041474696 0.043282397 0.046364204 0.046760804 0.047685416 0.051150235 0.051648596 0.052265928 0.053146047 0.053447310 0.053801139 0.056676977 0.057477893 0.061657893 0.065969901 0.068062766 0.070138519 0.070954513 0.075605739 0.076006590 0.077092702 0.078321159 0.080729408 0.083924018 0.084704311 0.092983529 0.093934978 0.098620258 0.101737887 0.107603720 0.110423166 0.112439150 0.113324665 0.116246970 0.118097911 0.127268124 0.130082761 0.133136584 0.136306258 0.138040901 0.142761298 0.145245095 0.147555738 0.154671085 0.166804735 0.170905499 0.176622399 0.178348049 0.187846849 0.193160733 0.203442853 0.206268394 0.215400153 0.222435493 0.234280914 0.241972817 0.283628808 0.300445688 0.314561204 0.342378942 0.373254267 0.391123016 0.422712207 0.459488318 0.525730304 0.552678213 0.586536332 0.602375324 0.608967939 0.637148640 0.694430563 0.745304608 0.751853708 0.764322695 0.770685984 0.777407168 0.781975514 0.784733797 0.791461584 0.793831651 0.794732859 0.816796302 0.822054611 0.825735969 0.826633228 0.833899522 0.851215245 0.858004222 0.875382021 0.879738080 0.899029857 0.901422752 0.907578934 0.917802273 0.920305820 0.929288849 0.934706871 1.054496229 1.078143495 1.292835619</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="-4.19337359" y3="-1.44984336" z3="2.0558154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98749941" y3="-0.79953663" z3="2.46280523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.37495377" y3="-1.54722164" z3="0.9719093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22879315" y3="-0.9264618" z3="2.1888092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.17254575" y3="-2.819686" z3="2.73187719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.45202171" y3="-3.47177682" z3="2.20611841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.16101585" y3="-3.30326971" z3="2.620528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.79063936" y3="-2.78725063" z3="4.21354922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.7778055" y3="-2.35519974" z3="4.32514442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.73202518" y3="-3.822005" z3="4.59555605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.76809383" y3="-1.99292582" z3="5.0957567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78766224" y3="-2.40207691" z3="4.9990611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.78524139" y3="-0.93542369" z3="4.77792127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.3562342" y3="-2.05626018" z3="6.53945246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48376999" y3="-1.64510965" z3="8.20322978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.24229367" y3="-2.71715177" z3="8.07448789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01935338" y3="-1.58515272" z3="9.16821583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18508558" y3="-0.83832138" z3="8.27116002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6469526" y3="-1.10313856" z3="9.19988069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.43342429" y3="0.23417887" z3="8.35829305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.24935511" y3="-1.05941287" z3="7.08097561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.79590959" y3="-0.88857971" z3="6.13359556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.05552862" y3="-2.12234222" z3="7.06540883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.00022792" y3="-0.17415548" z3="7.08969691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.67048953" y3="-0.50228784" z3="6.27474068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.55933744" y3="-0.33797708" z3="8.03018786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.70994905" y3="1.31747135" z3="6.92098562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13692907" y3="1.72834554" z3="7.77033769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.64508723" y3="1.89831154" z3="6.84513886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.12386067" y3="1.50415625" z3="6.00230216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.98305707" y3="-2.88380732" z3="7.31223055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.19063866" y3="-2.30467298" z3="8.22870367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.39263787" y3="-1.20094114" z3="7.07118246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.97218856" y3="-0.48750519" z3="6.35361747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.07200233" y3="3.21637659" z3="8.40915215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.81244254" y3="3.73339593" z3="9.04484141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.69620193" y3="3.94240037" z3="7.66841063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.22363328" y3="2.9254935" z3="9.05437156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6804958" y3="1.99373685" z3="7.72715495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.503073" y3="2.31057246" z3="7.05909638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.91713339" y3="1.53192861" z3="7.07796131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20552211" y3="0.96929958" z3="8.72838119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9559569" y3="1.45503474" z3="9.38340796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40941549" y3="0.62110876" z3="9.40842387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.9321848" y3="-0.23195611" z3="8.15758454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.3050929" y3="-1.14942503" z3="8.94952993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58316778" y3="0.0184013" z3="7.28836079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.1934,-1.4498,2.0558;-4.9875,-.7995,2.4628;-4.375,-1.5472,.9719;-3.2288,-.9265,2.1888;-4.1725,-2.8197,2.7319;-3.452,-3.4718,2.2061;-5.161,-3.3033,2.6205;-3.7906,-2.7873,4.2135;-2.7778,-2.3552,4.3251;-3.732,-3.822,4.5956;-4.7681,-1.9929,5.0958;-5.7877,-2.4021,4.9991;-4.7852,-.9354,4.7779;-4.3562,-2.0563,6.5395;-2.4838,-1.6451,8.2032;-2.2423,-2.7172,8.0745;-3.0194,-1.5852,9.1682;-1.1851,-.8383,8.2712;-.647,-1.1031,9.1999;-1.4334,.2342,8.3583;-.2494,-1.0594,7.081;-.7959,-.8886,6.1336;.0555,-2.1223,7.0654;1.0002,-.1742,7.0897;1.6705,-.5023,6.2747;1.5593,-.338,8.0302;.7099,1.3175,6.921;.1369,1.7283,7.7703;1.6451,1.8983,6.8451;.1239,1.5042,6.0023;-4.9831,-2.8838,7.3122;-5.1906,-2.3047,8.2287;-3.3926,-1.2009,7.0712;-2.9722,-.4875,6.3536;-3.072,3.2164,8.4092;-3.8124,3.7334,9.0448;-2.6962,3.9424,7.6684;-2.2236,2.9255,9.0544;-3.6805,1.9937,7.7272;-4.5031,2.3106,7.0591;-2.9171,1.5319,7.078;-4.2055,.9693,8.7284;-4.956,1.455,9.3834;-3.4094,.6211,9.4084;-4.9322,-.232,8.1576;-5.3051,-1.1494,8.9495;-5.5832,.0184,7.2884;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263143667513</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">0.000301960986 0.000077317481 0.031390521102 0.008420124398</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">-0.116570204 0.000024888 0.000041015 0.000072395 0.000154618 0.000199497 0.000353335 0.000722388 0.000925109 0.001008554 0.001673489 0.002181748 0.002772163 0.003333051 0.003498350 0.004380073 0.005374555 0.006328055 0.006676549 0.006853350 0.008203822 0.010285076 0.012162459 0.013602967 0.017046011 0.018654161 0.020223295 0.022671242 0.022941127 0.029264376 0.032665466 0.033068486 0.035001421 0.035644227 0.039260823 0.041474138 0.043282525 0.046363932 0.046760733 0.047685266 0.051150045 0.051648594 0.052265837 0.053145242 0.053447255 0.053800953 0.056676496 0.057477484 0.061657512 0.065969676 0.068062696 0.070138032 0.070951819 0.075605368 0.076005341 0.077092689 0.078321043 0.080728841 0.083923592 0.084704048 0.092983316 0.093934819 0.098620250 0.101737735 0.107603355 0.110422734 0.112438909 0.113324694 0.116246998 0.118097913 0.127268013 0.130082771 0.133136543 0.136306267 0.138040765 0.142760945 0.145244894 0.147554136 0.154671136 0.166804452 0.170905142 0.176619147 0.178348118 0.187846845 0.193160331 0.203441508 0.206268073 0.215388414 0.222428582 0.234265777 0.241969730 0.283628090 0.300445317 0.314557539 0.342378955 0.373254086 0.391122947 0.422712202 0.459488039 0.525729074 0.552678172 0.586535363 0.602375330 0.608967858 0.637148422 0.694430446 0.745304459 0.751853608 0.764322639 0.770685825 0.777407223 0.781975140 0.784733769 0.791460561 0.793831490 0.794727702 0.816796225 0.822054512 0.825735652 0.826632344 0.833898139 0.851215149 0.858004155 0.875379963 0.879736583 0.899029656 0.901422335 0.907578569 0.917802113 0.920304737 0.929287633 0.934706096 1.054496131 1.078142811 1.292834703</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="-4.20076313" y3="-1.45344009" z3="2.05044716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98455204" y3="-0.79320213" z3="2.46149504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.38992523" y3="-1.54946748" z3="0.96775429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22912777" y3="-0.9416459" z3="2.17725429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.19268231" y3="-2.82298363" z3="2.72759021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.48341223" y3="-3.4843821" z3="2.19808243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.1877726" y3="-3.29441144" z3="2.62256852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.80185835" y3="-2.79420189" z3="4.20703588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78260174" y3="-2.37563381" z3="4.31258685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.75540813" y3="-3.82934701" z3="4.58988377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.76400965" y3="-1.98554643" z3="5.09319738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78966028" y3="-2.38065037" z3="5.00045844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.76730139" y3="-0.92797774" z3="4.77505182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.34804209" y3="-2.05477142" z3="6.53542851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47774451" y3="-1.64395719" z3="8.20204278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.23387919" y3="-2.71519886" z3="8.07208879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01579961" y3="-1.58683868" z3="9.16572488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.18097924" y3="-0.83446494" z3="8.27448995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64735448" y3="-1.09506776" z3="9.20694357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.43177047" y3="0.23784894" z3="8.35658439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.23849636" y3="-1.05805004" z3="7.09018785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.78029424" y3="-0.89117509" z3="6.13934583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.06783042" y3="-2.12060186" z3="7.07999737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.01002931" y3="-0.17133287" z3="7.10311328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.68619118" y3="-0.50240158" z3="6.29427556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.56291618" y3="-0.33027649" z3="8.04809469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.71937707" y3="1.31914337" z3="6.92568148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.13914703" y3="1.7329552" z3="7.76869224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.65444295" y3="1.90076683" z3="6.8547311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.1404221" y3="1.50109998" z3="6.00156771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.97242402" y3="-2.88594127" z3="7.30610686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.18311081" y3="-2.30780338" z3="8.22411449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.38513307" y3="-1.19974315" z3="7.06915533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.96504483" y3="-0.48385937" z3="6.35376195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.08126099" y3="3.21807573" z3="8.40938958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.82232979" y3="3.73109832" z3="9.0475742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70981238" y3="3.94689204" z3="7.66920425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23042451" y3="2.92920059" z3="9.05223686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.68658366" y3="1.99442629" z3="7.72639762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51115063" y3="2.30951021" z3="7.05995706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.92263022" y3="1.536077" z3="7.07542311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20696206" y3="0.966711" z3="8.72668079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95901084" y3="1.44859254" z3="9.38269558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40916347" y3="0.62069774" z3="9.40584385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92903239" y3="-0.23635152" z3="8.15412869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.29994217" y3="-1.15577615" z3="8.94529157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.58038941" y3="0.01274313" z3="7.284994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2008,-1.4534,2.0504;-4.9846,-.7932,2.4615;-4.3899,-1.5495,.9678;-3.2291,-.9416,2.1773;-4.1927,-2.823,2.7276;-3.4834,-3.4844,2.1981;-5.1878,-3.2944,2.6226;-3.8019,-2.7942,4.207;-2.7826,-2.3756,4.3126;-3.7554,-3.8293,4.5899;-4.764,-1.9855,5.0932;-5.7897,-2.3807,5.0005;-4.7673,-.928,4.7751;-4.348,-2.0548,6.5354;-2.4777,-1.644,8.202;-2.2339,-2.7152,8.0721;-3.0158,-1.5868,9.1657;-1.181,-.8345,8.2745;-.6474,-1.0951,9.2069;-1.4318,.2378,8.3566;-.2385,-1.0581,7.0902;-.7803,-.8912,6.1393;.0678,-2.1206,7.08;1.01,-.1713,7.1031;1.6862,-.5024,6.2943;1.5629,-.3303,8.0481;.7194,1.3191,6.9257;.1391,1.733,7.7687;1.6544,1.9008,6.8547;.1404,1.5011,6.0016;-4.9724,-2.8859,7.3061;-5.1831,-2.3078,8.2241;-3.3851,-1.1997,7.0692;-2.965,-.4839,6.3538;-3.0813,3.2181,8.4094;-3.8223,3.7311,9.0476;-2.7098,3.9469,7.6692;-2.2304,2.9292,9.0522;-3.6866,1.9944,7.7264;-4.5112,2.3095,7.06;-2.9226,1.5361,7.0754;-4.207,.9667,8.7267;-4.959,1.4486,9.3827;-3.4092,.6207,9.4058;-4.929,-.2364,8.1541;-5.2999,-1.1558,8.9453;-5.5804,.0127,7.285;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263178930406</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">0.000439766568 0.000101067778 0.031318732700 0.008419096619</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">-0.116569925 0.000035488 0.000053202 0.000081369 0.000136682 0.000186770 0.000338953 0.000721898 0.000925806 0.001008398 0.001673831 0.002181898 0.002772143 0.003333095 0.003498559 0.004379965 0.005374694 0.006328129 0.006676884 0.006853315 0.008203519 0.010285171 0.012162468 0.013603052 0.017045491 0.018654089 0.020222911 0.022671137 0.022941185 0.029264389 0.032665212 0.033068456 0.035001452 0.035644213 0.039260803 0.041473449 0.043282417 0.046363675 0.046760609 0.047685343 0.051149890 0.051648572 0.052265747 0.053144326 0.053447238 0.053800833 0.056675891 0.057477190 0.061657149 0.065969358 0.068062519 0.070137678 0.070949085 0.075605050 0.076004102 0.077092641 0.078320923 0.080728243 0.083923083 0.084703795 0.092983080 0.093934646 0.098620253 0.101737582 0.107602994 0.110422376 0.112438671 0.113324713 0.116247002 0.118097913 0.127267876 0.130082816 0.133136478 0.136306300 0.138040689 0.142760506 0.145244531 0.147552779 0.154671178 0.166804205 0.170904913 0.176615912 0.178348258 0.187846845 0.193159760 0.203440075 0.206267623 0.215378232 0.222422855 0.234251454 0.241967213 0.283627215 0.300445172 0.314554364 0.342379041 0.373253934 0.391122900 0.422712204 0.459487760 0.525728045 0.552678130 0.586534905 0.602375318 0.608967802 0.637148202 0.694430248 0.745304419 0.751853524 0.764322673 0.770685699 0.777407259 0.781974796 0.784733588 0.791459638 0.793831286 0.794724135 0.816796168 0.822054396 0.825735432 0.826631359 0.833896448 0.851214952 0.858004132 0.875377678 0.879735782 0.899029429 0.901422076 0.907578298 0.917801980 0.920304126 0.929287037 0.934705271 1.054495264 1.078142477 1.292833326</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="-4.20956051" y3="-1.45807289" z3="2.04413993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98289707" y3="-0.78826751" z3="2.45937947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.40696468" y3="-1.55345561" z3="0.96281453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23132336" y3="-0.95740627" z3="2.16380655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.21289611" y3="-2.82649581" z3="2.72328154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.51473097" y3="-3.49665894" z3="2.19026189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.21388755" y3="-3.28651344" z3="2.62519575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.81280966" y3="-2.80023766" z3="4.20035857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.78823527" y3="-2.39386067" z3="4.29931827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.77683841" y3="-3.83501173" z3="4.58467902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.759926" y3="-1.9787261" z3="5.09037022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79068314" y3="-2.36080646" z3="5.00183573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.75085099" y3="-0.92166792" z3="4.77164743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.33974315" y3="-2.0532929" z3="6.53112303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47172905" y3="-1.64265224" z3="8.20078493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.22565049" y3="-2.71341559" z3="8.07020186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.01240787" y3="-1.58777128" z3="9.16319827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17672514" y3="-0.83077332" z3="8.27771647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6476144" y3="-1.08760354" z3="9.21384253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.42972294" y3="0.24146806" z3="8.35511556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.2274747" y3="-1.0566234" z3="7.09923191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.76413908" y3="-0.89302036" z3="6.14484668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.07997284" y3="-2.11891028" z3="7.09391912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02021377" y3="-0.16878001" z3="7.11700988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.70244328" y3="-0.50274355" z3="6.31444704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.56646979" y3="-0.32324444" z3="8.0666223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.72971913" y3="1.32070156" z3="6.93111329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14199949" y3="1.73738499" z3="7.76754906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.66484532" y3="1.90290228" z3="6.86570209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.15849512" y3="1.49834942" z3="6.00135776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.9617221" y3="-2.88781904" z3="7.29995406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.1759046" y3="-2.30992732" z3="8.21928973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37745142" y3="-1.19856871" z3="7.0664864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9578504" y3="-0.4800384" z3="6.35342604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.09082357" y3="3.22004578" z3="8.41033182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.83280583" y3="3.72880815" z3="9.05088315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72364476" y3="3.9518728" z3="7.67099104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.23769403" y3="2.93322619" z3="9.05106541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.69256688" y3="1.99544211" z3="7.7258784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51909449" y3="2.30880903" z3="7.06104306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.92788828" y3="1.54087937" z3="7.07306981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2082315" y3="0.96415822" z3="8.72491976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96172958" y3="1.4420846" z3="9.38214388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40870303" y3="0.62011738" z3="9.40303091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92605472" y3="-0.24040126" z3="8.15049268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.29520662" y3="-1.1616652" z3="8.94046772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57746042" y3="0.00751921" z3="7.28100732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2096,-1.4581,2.0441;-4.9829,-.7883,2.4594;-4.407,-1.5535,.9628;-3.2313,-.9574,2.1638;-4.2129,-2.8265,2.7233;-3.5147,-3.4967,2.1903;-5.2139,-3.2865,2.6252;-3.8128,-2.8002,4.2004;-2.7882,-2.3939,4.2993;-3.7768,-3.835,4.5847;-4.7599,-1.9787,5.0904;-5.7907,-2.3608,5.0018;-4.7509,-.9217,4.7716;-4.3397,-2.0533,6.5311;-2.4717,-1.6427,8.2008;-2.2257,-2.7134,8.0702;-3.0124,-1.5878,9.1632;-1.1767,-.8308,8.2777;-.6476,-1.0876,9.2138;-1.4297,.2415,8.3551;-.2275,-1.0566,7.0992;-.7641,-.893,6.1448;.08,-2.1189,7.0939;1.0202,-.1688,7.117;1.7024,-.5027,6.3144;1.5665,-.3232,8.0666;.7297,1.3207,6.9311;.142,1.7374,7.7675;1.6648,1.9029,6.8657;.1585,1.4983,6.0014;-4.9617,-2.8878,7.3;-5.1759,-2.3099,8.2193;-3.3775,-1.1986,7.0665;-2.9579,-.48,6.3534;-3.0908,3.22,8.4103;-3.8328,3.7288,9.0509;-2.7236,3.9519,7.671;-2.2377,2.9332,9.0511;-3.6926,1.9954,7.7259;-4.5191,2.3088,7.061;-2.9279,1.5409,7.0731;-4.2082,.9642,8.7249;-4.9617,1.4421,9.3821;-3.4087,.6201,9.403;-4.9261,-.2404,8.1505;-5.2952,-1.1617,8.9405;-5.5775,.0075,7.281;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263209954478</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">0.000221320882 0.000058884840 0.031450777797 0.008421751070</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002033246911 0.001355497941</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.116569655 -0.000051523 0.000042033 0.000068706 0.000160479 0.000219266 0.000373754 0.000721585 0.000931730 0.001008674 0.001677300 0.002181940 0.002772152 0.003333601 0.003498609 0.004379835 0.005374913 0.006328113 0.006677151 0.006853324 0.008203235 0.010285265 0.012162470 0.013603455 0.017044944 0.018653905 0.020222558 0.022671051 0.022941287 0.029264389 0.032664919 0.033068416 0.035001438 0.035644170 0.039260792 0.041472711 0.043282409 0.046363435 0.046760482 0.047685227 0.051149753 0.051648501 0.052265601 0.053143281 0.053447192 0.053800735 0.056675262 0.057476727 0.061656805 0.065968991 0.068062329 0.070137169 0.070946012 0.075604682 0.076002989 0.077092564 0.078320709 0.080727651 0.083922516 0.084703513 0.092982802 0.093934432 0.098620273 0.101737413 0.107602646 0.110421897 0.112438418 0.113324713 0.116247018 0.118097907 0.127267782 0.130082826 0.133136377 0.136306334 0.138040618 0.142760004 0.145244237 0.147551171 0.154671202 0.166803790 0.170904604 0.176613437 0.178348334 0.187846874 0.193159015 0.203439046 0.206267108 0.215366995 0.222415613 0.234236098 0.241964233 0.283626335 0.300444506 0.314551052 0.342379022 0.373253759 0.391122858 0.422712016 0.459487427 0.525726626 0.552678081 0.586534176 0.602375146 0.608967733 0.637147756 0.694429954 0.745304196 0.751853442 0.764322535 0.770685552 0.777407307 0.781973842 0.784733413 0.791458915 0.793831140 0.794719574 0.816796031 0.822054272 0.825735294 0.826630732 0.833894916 0.851214914 0.858004068 0.875375655 0.879734154 0.899029005 0.901421661 0.907577549 0.917801865 0.920302777 0.929285604 0.934704721 1.054495292 1.078141421 1.292832258</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="-4.21181523" y3="-1.46492198" z3="2.03860157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.9741645" y3="-0.78320788" z3="2.45544122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.41475289" y3="-1.55933732" z3="0.95833539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22583603" y3="-0.97785562" z3="2.15363159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.23228179" y3="-2.83261148" z3="2.72013883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.54618174" y3="-3.5143653" z3="2.1853568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.24085023" y3="-3.27805077" z3="2.62718169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.82555975" y3="-2.80987522" z3="4.19541869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.79294317" y3="-2.42066867" z3="4.2894758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.80624795" y3="-3.84506492" z3="4.58188025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75584177" y3="-1.96920088" z3="5.0868875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79419212" y3="-2.33367196" z3="5.00160963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.7283944" y3="-0.91225452" z3="4.76655344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.33278212" y3="-2.04980136" z3="6.52640874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.46623352" y3="-1.64169966" z3="8.19836267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.21890448" y3="-2.7117512" z3="8.06539612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00832173" y3="-1.59000662" z3="9.16004733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.17234594" y3="-0.82846887" z3="8.27926362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64600832" y3="-1.08469452" z3="9.21680939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.42643652" y3="0.24338401" z3="8.35581496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.21917639" y3="-1.05347137" z3="7.1041413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.75259204" y3="-0.89027139" z3="6.14813301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.08876436" y3="-2.11541999" z3="7.09997782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.02793624" y3="-0.16490994" z3="7.12628866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.71388768" y3="-0.49933823" z3="6.32743072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.56986539" y3="-0.31786199" z3="8.07833715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.73768816" y3="1.32394854" z3="6.93723865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14497121" y3="1.74088892" z3="7.76969335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.67273466" y3="1.90679749" z3="6.87656569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.17178755" y3="1.50013172" z3="6.00425125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.95259005" y3="-2.88834966" z3="7.29252226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.16899725" y3="-2.31265201" z3="8.21394924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.37107201" y3="-1.19593494" z3="7.06439183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.95212418" y3="-0.47444726" z3="6.35390077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10041666" y3="3.22264308" z3="8.41315068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.84445647" y3="3.72773475" z3="9.05412223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73618208" y3="3.95669465" z3="7.67460255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.24623342" y3="2.93865322" z3="9.05362676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.69723772" y3="1.9963822" z3="7.72741535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.52505741" y3="2.30720249" z3="7.0630328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93089665" y3="1.54561554" z3="7.07397087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20881151" y3="0.96179774" z3="8.72513636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96353282" y3="1.43608091" z3="9.38358163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40774937" y3="0.61916176" z3="9.40213875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92290466" y3="-0.24383392" z3="8.14849008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.28998475" y3="-1.16764698" z3="8.93699607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57500967" y3="0.00386673" z3="7.27965078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2118,-1.4649,2.0386;-4.9742,-.7832,2.4554;-4.4148,-1.5593,.9583;-3.2258,-.9779,2.1536;-4.2323,-2.8326,2.7201;-3.5462,-3.5144,2.1854;-5.2409,-3.2781,2.6272;-3.8256,-2.8099,4.1954;-2.7929,-2.4207,4.2895;-3.8062,-3.8451,4.5819;-4.7558,-1.9692,5.0869;-5.7942,-2.3337,5.0016;-4.7284,-.9123,4.7666;-4.3328,-2.0498,6.5264;-2.4662,-1.6417,8.1984;-2.2189,-2.7118,8.0654;-3.0083,-1.59,9.16;-1.1723,-.8285,8.2793;-.646,-1.0847,9.2168;-1.4264,.2434,8.3558;-.2192,-1.0535,7.1041;-.7526,-.8903,6.1481;.0888,-2.1154,7.1;1.0279,-.1649,7.1263;1.7139,-.4993,6.3274;1.5699,-.3179,8.0783;.7377,1.3239,6.9372;.145,1.7409,7.7697;1.6727,1.9068,6.8766;.1718,1.5001,6.0043;-4.9526,-2.8883,7.2925;-5.169,-2.3127,8.2139;-3.3711,-1.1959,7.0644;-2.9521,-.4744,6.3539;-3.1004,3.2226,8.4132;-3.8445,3.7277,9.0541;-2.7362,3.9567,7.6746;-2.2462,2.9387,9.0536;-3.6972,1.9964,7.7274;-4.5251,2.3072,7.063;-2.9309,1.5456,7.074;-4.2088,.9618,8.7251;-4.9635,1.4361,9.3836;-3.4077,.6192,9.4021;-4.9229,-.2438,8.1485;-5.29,-1.1676,8.937;-5.575,.0039,7.2797;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263233932656</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">0.001208675609 0.000248833434 0.027554294319 0.008419606500</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">-0.116569363 -0.000233240 0.000047659 0.000071283 0.000163687 0.000294647 0.000443872 0.000727600 0.000974584 0.001009332 0.001730779 0.002184011 0.002772178 0.003341847 0.003499775 0.004379712 0.005375045 0.006328102 0.006677630 0.006854137 0.008202930 0.010285568 0.012162559 0.013605316 0.017044801 0.018654308 0.020223573 0.022671450 0.022942103 0.029264396 0.032665262 0.033068387 0.035001916 0.035644169 0.039260755 0.041472432 0.043282431 0.046363429 0.046760812 0.047685725 0.051149618 0.051648439 0.052265701 0.053142252 0.053447231 0.053800890 0.056674312 0.057476752 0.061658004 0.065969339 0.068064286 0.070148787 0.070950692 0.075604886 0.076003478 0.077092966 0.078320699 0.080727350 0.083922128 0.084703371 0.092982889 0.093934201 0.098621143 0.101737743 0.107602343 0.110423991 0.112438507 0.113325206 0.116247087 0.118097980 0.127267917 0.130083291 0.133136385 0.136306397 0.138041335 0.142763732 0.145249502 0.147556862 0.154671213 0.166803575 0.170908062 0.176645682 0.178349238 0.187847740 0.193159339 0.203462589 0.206270493 0.215383969 0.222423011 0.234307870 0.241982579 0.283639115 0.300445053 0.314565160 0.342384758 0.373253788 0.391122878 0.422714483 0.459487207 0.525729375 0.552678147 0.586536127 0.602375129 0.608967809 0.637149103 0.694431134 0.745304273 0.751853569 0.764322624 0.770685567 0.777408129 0.781982173 0.784733629 0.791465400 0.793836737 0.794737547 0.816795971 0.822059052 0.825739372 0.826639042 0.833909882 0.851219762 0.858005634 0.875394090 0.879736475 0.899029137 0.901421809 0.907577774 0.917802604 0.920303614 0.929286730 0.934714477 1.054506402 1.078141782 1.292834276</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="-4.22590388" y3="-1.47147" z3="2.02960883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98014582" y3="-0.78407838" z3="2.44961329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.43641716" y3="-1.56757554" z3="0.95080723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23674968" y3="-0.99126097" z3="2.13666036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.25100182" y3="-2.83535907" z3="2.71574729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.57373604" y3="-3.52227007" z3="2.17841252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.26193961" y3="-3.27411118" z3="2.63102967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.83461137" y3="-2.81070443" z3="4.18840297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80176843" y3="-2.42651191" z3="4.27441413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.81746522" y3="-3.8427531" z3="4.57810099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.75298306" y3="-1.96513656" z3="5.08362537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79178301" y3="-2.32316208" z3="5.00335628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.72149448" y3="-0.91075404" z3="4.76202856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.32529939" y3="-2.04839375" z3="6.52165429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.46077999" y3="-1.64002764" z3="8.19597387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.21086216" y3="-2.70953179" z3="8.06211529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00575388" y3="-1.59091183" z3="9.15630655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1687585" y3="-0.82424332" z3="8.28212743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64795871" y3="-1.07546767" z3="9.22494104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.42558493" y3="0.24801161" z3="8.35220377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20697391" y3="-1.05328096" z3="7.11397444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.73409354" y3="-0.89403515" z3="6.15302411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.10208544" y3="-2.11543872" z3="7.11622617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.03974205" y3="-0.16421911" z3="7.1425154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73352361" y3="-0.50308659" z3="6.35146959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57307651" y3="-0.31204181" z3="8.1009842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.7506087" y3="1.32406724" z3="6.94279476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.14827032" y3="1.74534964" z3="7.76700017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.68623117" y3="1.90678757" z3="6.88966034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.1949234" y3="1.49548407" z3="6.0020712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.94251776" y3="-2.88959889" z3="7.28673335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.16203157" y3="-2.31369582" z3="8.2090957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3641185" y3="-1.19429208" z3="7.06046342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.94544587" y3="-0.4704923" z3="6.35214761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11005929" y3="3.22536273" z3="8.41550702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.85548309" y3="3.72587952" z3="9.05864439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74985173" y3="3.96270292" z3="7.67818307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.253846" y3="2.94339669" z3="9.0543206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70273308" y3="1.99827043" z3="7.72758609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.5323312" y3="2.30743024" z3="7.06457038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93533362" y3="1.55156709" z3="7.07246213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20974178" y3="0.95977572" z3="8.72356064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96568701" y3="1.42996877" z3="9.38355075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4069939" y3="0.61858474" z3="9.39929061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.92007409" y3="-0.24688453" z3="8.14474517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.28532138" y3="-1.17246848" z3="8.93197104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.57231079" y3="-0.00004393" z3="7.27566972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2259,-1.4715,2.0296;-4.9801,-.7841,2.4496;-4.4364,-1.5676,.9508;-3.2367,-.9913,2.1367;-4.251,-2.8354,2.7157;-3.5737,-3.5223,2.1784;-5.2619,-3.2741,2.631;-3.8346,-2.8107,4.1884;-2.8018,-2.4265,4.2744;-3.8175,-3.8428,4.5781;-4.753,-1.9651,5.0836;-5.7918,-2.3232,5.0034;-4.7215,-.9108,4.762;-4.3253,-2.0484,6.5217;-2.4608,-1.64,8.196;-2.2109,-2.7095,8.0621;-3.0058,-1.5909,9.1563;-1.1688,-.8242,8.2821;-.648,-1.0755,9.2249;-1.4256,.248,8.3522;-.207,-1.0533,7.114;-.7341,-.894,6.153;.1021,-2.1154,7.1162;1.0397,-.1642,7.1425;1.7335,-.5031,6.3515;1.5731,-.312,8.101;.7506,1.3241,6.9428;.1483,1.7453,7.767;1.6862,1.9068,6.8897;.1949,1.4955,6.0021;-4.9425,-2.8896,7.2867;-5.162,-2.3137,8.2091;-3.3641,-1.1943,7.0605;-2.9454,-.4705,6.3521;-3.1101,3.2254,8.4155;-3.8555,3.7259,9.0586;-2.7499,3.9627,7.6782;-2.2538,2.9434,9.0543;-3.7027,1.9983,7.7276;-4.5323,2.3074,7.0646;-2.9353,1.5516,7.0725;-4.2097,.9598,8.7236;-4.9657,1.43,9.3836;-3.407,.6186,9.3993;-4.9201,-.2469,8.1447;-5.2853,-1.1725,8.932;-5.5723,0,7.2757;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263249090168</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">0.001446649121 0.000330287546 0.031956786388 0.008423862215</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">-0.116569054 -0.000781491 0.000046707 0.000071798 0.000166365 0.000303476 0.000647384 0.000781461 0.001005035 0.001099349 0.002052716 0.002340684 0.002772434 0.003409202 0.003528198 0.004381082 0.005375115 0.006328249 0.006679761 0.006860355 0.008203865 0.010286466 0.012163576 0.013615239 0.017046501 0.018654087 0.020233941 0.022674447 0.022945895 0.029264476 0.032666527 0.033068345 0.035003331 0.035644724 0.039260833 0.041476372 0.043283578 0.046363230 0.046762528 0.047688054 0.051149813 0.051649523 0.052266624 0.053142008 0.053448000 0.053801196 0.056674228 0.057476068 0.061666382 0.065973933 0.068073943 0.070218506 0.070981042 0.075607637 0.076019447 0.077098364 0.078321159 0.080728179 0.083922093 0.084703412 0.092983552 0.093933928 0.098629849 0.101740508 0.107602026 0.110432410 0.112439292 0.113327727 0.116247214 0.118098079 0.127271111 0.130087674 0.133136455 0.136306465 0.138046299 0.142794137 0.145279021 0.147580230 0.154671213 0.166803468 0.170928257 0.176800536 0.178356501 0.187853567 0.193160306 0.203609066 0.206299121 0.215457883 0.222451692 0.234683108 0.242153635 0.283726414 0.300460385 0.314617562 0.342422089 0.373258007 0.391122856 0.422730028 0.459486925 0.525734303 0.552678775 0.586550656 0.602375156 0.608967833 0.637158221 0.694433246 0.745309837 0.751853635 0.764323888 0.770685532 0.777410760 0.782054115 0.784735190 0.791498859 0.793875800 0.794811406 0.816796192 0.822091674 0.825760913 0.826692945 0.834016607 0.851243490 0.858019342 0.875468328 0.879772724 0.899032924 0.901422518 0.907585964 0.917805943 0.920303650 0.929287596 0.934760488 1.054539034 1.078141397 1.292838066</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="-4.22764766" y3="-1.47869957" z3="2.0246523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96960892" y3="-0.77815045" z3="2.44876817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.44796869" y3="-1.57469326" z3="0.94754574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22930454" y3="-1.01230826" z3="2.12330094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.26804519" y3="-2.84248377" z3="2.7132776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.60255599" y3="-3.54124832" z3="2.17373706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.28711211" y3="-3.26701402" z3="2.63431201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.84431474" y3="-2.82176978" z3="4.18400878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.80072677" y3="-2.45689183" z3="4.26509206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.84615701" y3="-3.85583637" z3="4.57549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.74608769" y3="-1.9539694" z3="5.08010486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79533499" y3="-2.2912053" z3="5.00164541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.69189271" y3="-0.89788426" z3="4.75777819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.31748631" y3="-2.04471933" z3="6.51732367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45592178" y3="-1.63883012" z3="8.1955238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.2056358" y3="-2.70793987" z3="8.06002507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-3.00207747" y3="-1.59184601" z3="9.15517056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16448469" y3="-0.82271164" z3="8.28433085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64458553" y3="-1.07597991" z3="9.22583808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.42096036" y3="0.24872654" z3="8.35668291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.20262364" y3="-1.04861833" z3="7.11702752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.72900033" y3="-0.88656147" z3="6.15731916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.10496101" y3="-2.11040315" z3="7.11664896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0444318" y3="-0.16031924" z3="7.14810352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.73846229" y3="-0.49802464" z3="6.35817733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.57610315" y3="-0.309604" z3="8.10608721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.75715844" y3="1.32758836" z3="6.94982333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15340108" y3="1.74721838" z3="7.77245358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.69285638" y3="1.91033358" z3="6.89970805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.20421526" y3="1.50034385" z3="6.00893121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.93363843" y3="-2.88995511" z3="7.27880213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.15624398" y3="-2.31639998" z3="8.20321547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35772766" y3="-1.19155608" z3="7.05985813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9393592" y3="-0.4650653" z3="6.35412305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11878254" y3="3.22749" z3="8.41848704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.86662066" y3="3.72483417" z3="9.06109611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76059842" y3="3.96657018" z3="7.68202804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.26223206" y3="2.94834143" z3="9.05791527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70627847" y3="1.99868218" z3="7.72925275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53610477" y3="2.30524581" z3="7.06542317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.9365383" y3="1.55508512" z3="7.07490563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21089807" y3="0.95774968" z3="8.72383271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96851591" y3="1.42503414" z3="9.38387034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40753357" y3="0.61800068" z3="9.39949455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.91735351" y3="-0.24999839" z3="8.14261122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.28157725" y3="-1.1779143" z3="8.92805142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56953774" y3="-0.00330536" z3="7.27349685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2276,-1.4787,2.0247;-4.9696,-.7782,2.4488;-4.448,-1.5747,.9475;-3.2293,-1.0123,2.1233;-4.268,-2.8425,2.7133;-3.6026,-3.5412,2.1737;-5.2871,-3.267,2.6343;-3.8443,-2.8218,4.184;-2.8007,-2.4569,4.2651;-3.8462,-3.8558,4.5755;-4.7461,-1.954,5.0801;-5.7953,-2.2912,5.0016;-4.6919,-.8979,4.7578;-4.3175,-2.0447,6.5173;-2.4559,-1.6388,8.1955;-2.2056,-2.7079,8.06;-3.0021,-1.5918,9.1552;-1.1645,-.8227,8.2843;-.6446,-1.076,9.2258;-1.421,.2487,8.3567;-.2026,-1.0486,7.117;-.729,-.8866,6.1573;.105,-2.1104,7.1166;1.0444,-.1603,7.1481;1.7385,-.498,6.3582;1.5761,-.3096,8.1061;.7572,1.3276,6.9498;.1534,1.7472,7.7725;1.6929,1.9103,6.8997;.2042,1.5003,6.0089;-4.9336,-2.89,7.2788;-5.1562,-2.3164,8.2032;-3.3577,-1.1916,7.0599;-2.9394,-.4651,6.3541;-3.1188,3.2275,8.4185;-3.8666,3.7248,9.0611;-2.7606,3.9666,7.682;-2.2622,2.9483,9.0579;-3.7063,1.9987,7.7293;-4.5361,2.3052,7.0654;-2.9365,1.5551,7.0749;-4.2109,.9577,8.7238;-4.9685,1.425,9.3839;-3.4075,.618,9.3995;-4.9174,-.25,8.1426;-5.2816,-1.1779,8.9281;-5.5695,-.0033,7.2735;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263264186482</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">0.002276656560 0.000490103098 0.032476032549 0.008422435697</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">-0.116568764 -0.000595076 0.000046903 0.000075989 0.000169548 0.000305389 0.000647745 0.000809964 0.001005215 0.001100950 0.002089782 0.002581961 0.002772833 0.003462119 0.003757633 0.004382454 0.005375463 0.006329487 0.006679692 0.006873703 0.008208296 0.010288414 0.012165974 0.013630334 0.017048424 0.018655252 0.020264623 0.022683210 0.022954638 0.029264480 0.032667856 0.033068403 0.035006560 0.035646443 0.039261321 0.041485508 0.043284833 0.046363044 0.046766486 0.047689265 0.051150303 0.051651678 0.052268988 0.053140809 0.053448891 0.053802417 0.056675749 0.057476369 0.061688013 0.065988245 0.068100621 0.070319795 0.071043914 0.075616152 0.076050786 0.077107875 0.078321730 0.080729331 0.083922157 0.084704294 0.092985006 0.093933703 0.098645918 0.101746252 0.107602229 0.110437996 0.112439722 0.113330031 0.116247234 0.118098065 0.127289190 0.130099057 0.133137291 0.136310285 0.138059549 0.142853495 0.145330954 0.147631789 0.154671191 0.166804662 0.170957631 0.177045029 0.178384020 0.187862841 0.193166515 0.203866080 0.206365429 0.215640977 0.222545303 0.235505852 0.242474198 0.283946471 0.300480195 0.314759810 0.342452060 0.373274081 0.391122923 0.422736203 0.459489595 0.525770542 0.552678996 0.586632197 0.602378744 0.608967805 0.637186335 0.694439822 0.745408249 0.751853687 0.764323970 0.770686169 0.777413308 0.782111547 0.784740287 0.791558991 0.793921576 0.795130433 0.816796173 0.822141672 0.825802329 0.826829517 0.834121365 0.851276868 0.858039274 0.875610575 0.879817224 0.899037301 0.901422704 0.907586819 0.917816599 0.920310858 0.929304058 0.934863026 1.054577825 1.078149145 1.292846922</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="-4.2354945" y3="-1.48908087" z3="2.01565868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.97090414" y3="-0.7823445" z3="2.43540975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.45442779" y3="-1.58514887" z3="0.9393509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23533874" y3="-1.03146704" z3="2.11435599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.28915264" y3="-2.84915582" z3="2.70989122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.63503202" y3="-3.55733354" z3="2.17031672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.31268503" y3="-3.26209847" z3="2.63759604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.85793711" y3="-2.82675855" z3="4.17815394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81343972" y3="-2.47138034" z3="4.25245157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.8676592" y3="-3.85693898" z3="4.57487993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.74409481" y3="-1.94776094" z3="5.075299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79380658" y3="-2.27532708" z3="5.00175997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.68180246" y3="-0.89597033" z3="4.74914691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.31112262" y3="-2.04083305" z3="6.51112233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.45050399" y3="-1.63718538" z3="8.19117398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.19828469" y3="-2.70551245" z3="8.05335797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99860786" y3="-1.59365202" z3="9.1498656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.16049109" y3="-0.81911952" z3="8.28531528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64444701" y3="-1.07041921" z3="9.23052513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.41941338" y3="0.25253228" z3="8.35517907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.19221311" y3="-1.04553685" z3="7.12235484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.71400884" y3="-0.88410282" z3="6.15895643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.11615167" y3="-2.10772259" z3="7.12423106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.05498211" y3="-0.15744979" z3="7.16050086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.7549062" y3="-0.49685369" z3="6.37540575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.5802516" y3="-0.30552789" z3="8.12312094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.76908466" y3="1.33076229" z3="6.95840501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.15762642" y3="1.75176807" z3="7.77574067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70558722" y3="1.91304019" z3="6.91615057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.22436188" y3="1.50267866" z3="6.0116599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.92443704" y3="-2.8894771" z3="7.27095471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.14892011" y3="-2.31746228" z3="8.19687302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.35134323" y3="-1.18827656" z3="7.05538935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.93327901" y3="-0.45865274" z3="6.35262211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12821964" y3="3.23064319" z3="8.42382162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.87912234" y3="3.72360492" z3="9.06632459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77256835" y3="3.97253324" z3="7.68891163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.27114654" y3="2.9543504" z3="9.06383359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70937741" y3="2.00032727" z3="7.73190257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53967713" y3="2.30435467" z3="7.06743726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93687798" y3="1.56091061" z3="7.07788382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21093541" y3="0.955594" z3="8.72405707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97002196" y3="1.41904107" z3="9.38520801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40667883" y3="0.61640888" z3="9.39898545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.91410031" y3="-0.25237997" z3="8.13960792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.27623533" y3="-1.18296864" z3="8.92308927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56662783" y3="-0.00531459" z3="7.27111382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2355,-1.4891,2.0157;-4.9709,-.7823,2.4354;-4.4544,-1.5851,.9394;-3.2353,-1.0315,2.1144;-4.2892,-2.8492,2.7099;-3.635,-3.5573,2.1703;-5.3127,-3.2621,2.6376;-3.8579,-2.8268,4.1782;-2.8134,-2.4714,4.2525;-3.8677,-3.8569,4.5749;-4.7441,-1.9478,5.0753;-5.7938,-2.2753,5.0018;-4.6818,-.896,4.7491;-4.3111,-2.0408,6.5111;-2.4505,-1.6372,8.1912;-2.1983,-2.7055,8.0534;-2.9986,-1.5937,9.1499;-1.1605,-.8191,8.2853;-.6444,-1.0704,9.2305;-1.4194,.2525,8.3552;-.1922,-1.0455,7.1224;-.714,-.8841,6.159;.1162,-2.1077,7.1242;1.055,-.1574,7.1605;1.7549,-.4969,6.3754;1.5803,-.3055,8.1231;.7691,1.3308,6.9584;.1576,1.7518,7.7757;1.7056,1.913,6.9162;.2244,1.5027,6.0117;-4.9244,-2.8895,7.271;-5.1489,-2.3175,8.1969;-3.3513,-1.1883,7.0554;-2.9333,-.4587,6.3526;-3.1282,3.2306,8.4238;-3.8791,3.7236,9.0663;-2.7726,3.9725,7.6889;-2.2711,2.9544,9.0638;-3.7094,2.0003,7.7319;-4.5397,2.3044,7.0674;-2.9369,1.5609,7.0779;-4.2109,.9556,8.7241;-4.97,1.419,9.3852;-3.4067,.6164,9.399;-4.9141,-.2524,8.1396;-5.2762,-1.183,8.9231;-5.5666,-.0053,7.2711;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263291453598</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">0.001737841956 0.000287142327 0.029534977342 0.008421566009</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">-0.116568439 -0.000557389 0.000049712 0.000076344 0.000169845 0.000306408 0.000651127 0.000867370 0.001012343 0.001125229 0.002089664 0.002624500 0.002772816 0.003464857 0.004236953 0.004387044 0.005376342 0.006334270 0.006682992 0.006894045 0.008213206 0.010288456 0.012166937 0.013639977 0.017047747 0.018659899 0.020303096 0.022696054 0.022965532 0.029264477 0.032677097 0.033068718 0.035008126 0.035647732 0.039261782 0.041494039 0.043287746 0.046363665 0.046766318 0.047689299 0.051150985 0.051653620 0.052268958 0.053140492 0.053449773 0.053803101 0.056682975 0.057476672 0.061709342 0.065997871 0.068119777 0.070343205 0.071050634 0.075620909 0.076081927 0.077114462 0.078321558 0.080728702 0.083921943 0.084703817 0.092984526 0.093933362 0.098657266 0.101748005 0.107604596 0.110441068 0.112439640 0.113329840 0.116248305 0.118098569 0.127345176 0.130118112 0.133147913 0.136329426 0.138071933 0.142882207 0.145335915 0.147635501 0.154671166 0.166832275 0.170964185 0.177048682 0.178394080 0.187864775 0.193169519 0.203967117 0.206394892 0.215698753 0.222569593 0.235689046 0.242625706 0.284034148 0.300491781 0.314818025 0.342452122 0.373309537 0.391122947 0.422752588 0.459558987 0.525829192 0.552679043 0.586800618 0.602426473 0.608968445 0.637187313 0.694450405 0.745913563 0.751856148 0.764324243 0.770686843 0.777413429 0.782111672 0.784755968 0.791577303 0.793931769 0.795304050 0.816796110 0.822147460 0.825818858 0.826900063 0.834124887 0.851281342 0.858042208 0.875632200 0.879827992 0.899050280 0.901427363 0.907587591 0.917820181 0.920311381 0.929312606 0.934894837 1.054578505 1.078169670 1.292845354</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="-4.2385982" y3="-1.49919625" z3="2.00828706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95344002" y3="-0.77267911" z3="2.44119394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.48042034" y3="-1.59821435" z3="0.93466491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22344644" y3="-1.06100201" z3="2.08665265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.30574701" y3="-2.85582368" z3="2.7074654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.66219293" y3="-3.57289731" z3="2.16708443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.33413779" y3="-3.25695469" z3="2.64092908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.86803426" y3="-2.83494405" z3="4.1740631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.81642278" y3="-2.49505244" z3="4.24278865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.89114998" y3="-3.86441393" z3="4.57376249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73878338" y3="-1.93999613" z3="5.0715835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79631314" y3="-2.24961975" z3="5.000865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.65868088" y3="-0.88833832" z3="4.74398726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.30457603" y3="-2.03800993" z3="6.5064988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4464022" y3="-1.635725" z3="8.1890287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.19291462" y3="-2.70358353" z3="8.04921856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99588483" y3="-1.59496178" z3="9.14708246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.15743415" y3="-0.81662589" z3="8.2864265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64295302" y3="-1.06883305" z3="9.23173491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.41703803" y3="0.25462277" z3="8.35709371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18712377" y3="-1.04085573" z3="7.12521652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.7069478" y3="-0.87712461" z3="6.16162507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12061544" y3="-2.10299626" z3="7.12549692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.06014433" y3="-0.15317769" z3="7.16770095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76184182" y3="-0.49176543" z3="6.38440483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.58260416" y3="-0.3025466" z3="8.13124792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.77547304" y3="1.33521208" z3="6.96625469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16126243" y3="1.75503387" z3="7.78154158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7119733" y3="1.91762086" z3="6.92828908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.23454252" y3="1.50838528" z3="6.0180607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.91670111" y3="-2.88975681" z3="7.26375312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.14444509" y3="-2.31889402" z3="8.19098896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3463395" y3="-1.1855696" z3="7.05300911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92908152" y3="-0.45357538" z3="6.35239407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13466173" y3="3.23203469" z3="8.4292377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88784395" y3="3.7216602" z3="9.07167216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78044692" y3="3.97620273" z3="7.69595588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.27745222" y3="2.95730312" z3="9.06979346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71129203" y3="2.0011362" z3="7.73454604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.54133601" y3="2.30385394" z3="7.06914459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93652746" y3="1.5647637" z3="7.08114645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21164854" y3="0.95368179" z3="8.72438706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97212565" y3="1.41454515" z3="9.38567003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40730475" y3="0.61486216" z3="9.39936493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.91208787" y3="-0.2544785" z3="8.1371413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.27366707" y3="-1.18697108" z3="8.91854621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56433806" y3="-0.00699836" z3="7.26835139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2386,-1.4992,2.0083;-4.9534,-.7727,2.4412;-4.4804,-1.5982,.9347;-3.2234,-1.061,2.0867;-4.3057,-2.8558,2.7075;-3.6622,-3.5729,2.1671;-5.3341,-3.257,2.6409;-3.868,-2.8349,4.1741;-2.8164,-2.4951,4.2428;-3.8911,-3.8644,4.5738;-4.7388,-1.94,5.0716;-5.7963,-2.2496,5.0009;-4.6587,-.8883,4.744;-4.3046,-2.038,6.5065;-2.4464,-1.6357,8.189;-2.1929,-2.7036,8.0492;-2.9959,-1.595,9.1471;-1.1574,-.8166,8.2864;-.643,-1.0688,9.2317;-1.417,.2546,8.3571;-.1871,-1.0409,7.1252;-.7069,-.8771,6.1616;.1206,-2.103,7.1255;1.0601,-.1532,7.1677;1.7618,-.4918,6.3844;1.5826,-.3025,8.1312;.7755,1.3352,6.9663;.1613,1.755,7.7815;1.712,1.9176,6.9283;.2345,1.5084,6.0181;-4.9167,-2.8898,7.2638;-5.1444,-2.3189,8.191;-3.3463,-1.1856,7.053;-2.9291,-.4536,6.3524;-3.1347,3.232,8.4292;-3.8878,3.7217,9.0717;-2.7804,3.9762,7.696;-2.2775,2.9573,9.0698;-3.7113,2.0011,7.7345;-4.5413,2.3039,7.0691;-2.9365,1.5648,7.0811;-4.2116,.9537,8.7244;-4.9721,1.4145,9.3857;-3.4073,.6149,9.3994;-4.9121,-.2545,8.1371;-5.2737,-1.187,8.9185;-5.5643,-.007,7.2684;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263295971302</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">0.003039441481 0.000625161487 0.028840348429 0.008422776026</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">-0.116568158 -0.001750434 0.000049888 0.000083685 0.000179965 0.000314454 0.000663139 0.000929258 0.001018780 0.001690284 0.002220799 0.002710484 0.002783188 0.003465374 0.004356688 0.005091194 0.005378834 0.006357646 0.006716636 0.006917970 0.008212465 0.010290812 0.012167298 0.013641962 0.017057720 0.018676679 0.020332093 0.022709599 0.022971762 0.029264507 0.032862364 0.033070339 0.035013278 0.035648235 0.039261850 0.041494386 0.043288233 0.046365198 0.046766888 0.047693944 0.051150936 0.051653676 0.052268986 0.053139804 0.053450081 0.053803079 0.056696963 0.057476726 0.061716019 0.066001397 0.068125304 0.070352629 0.071058716 0.075621081 0.076085361 0.077116503 0.078321633 0.080729600 0.083922820 0.084703874 0.092984428 0.093933151 0.098656105 0.101749077 0.107607101 0.110447894 0.112439423 0.113330192 0.116249809 0.118099703 0.127402060 0.130132160 0.133159938 0.136361463 0.138077161 0.142900320 0.145336405 0.147640781 0.154671323 0.166860458 0.170963915 0.177112530 0.178393732 0.187864769 0.193178023 0.204055217 0.206450842 0.215838428 0.222722632 0.236094752 0.242652928 0.284104766 0.300491435 0.314895417 0.342536666 0.373418647 0.391123180 0.422906466 0.459887244 0.526057948 0.552679066 0.587208406 0.602658354 0.608968715 0.637191424 0.694470957 0.746560076 0.751856213 0.764324810 0.770686867 0.777413496 0.782190293 0.784766092 0.791584512 0.793931844 0.795499773 0.816796064 0.822147814 0.825819741 0.826905601 0.834121753 0.851284549 0.858043038 0.875781939 0.879827841 0.899051615 0.901427534 0.907602399 0.917820662 0.920324271 0.929339164 0.934922096 1.054578974 1.078181358 1.292844213</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="-4.24518416" y3="-1.50988939" z3="2.0018514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.96661506" y3="-0.79317284" z3="2.4172708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.46857416" y3="-1.60620966" z3="0.92813377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.24225092" y3="-1.06795502" z3="2.09497201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.32126632" y3="-2.86395793" z3="2.70469847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.68844474" y3="-3.59089908" z3="2.16384874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.35538628" y3="-3.25280056" z3="2.64310568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.87884434" y3="-2.84445708" z3="4.16975091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.82071212" y3="-2.52236232" z3="4.23451121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.91999033" y3="-3.87289661" z3="4.57355606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.73236745" y3="-1.9293141" z3="5.0660478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79504359" y3="-2.22155727" z3="4.99708919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.63386535" y3="-0.87976509" z3="4.73551098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.29754629" y3="-2.03288001" z3="6.50043312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.44182752" y3="-1.6340254" z3="8.18713432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18780976" y3="-2.70141338" z3="8.04544105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99276604" y3="-1.59557665" z3="9.14442322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1533685" y3="-0.81456375" z3="8.28815741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.64027634" y3="-1.06834916" z3="9.23377351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.41340724" y3="0.25640563" z3="8.36050588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.18132996" y3="-1.03626336" z3="7.12802727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.69955905" y3="-0.87005665" z3="6.16402613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.12582868" y3="-2.09851927" z3="7.12631227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0662463" y3="-0.14929365" z3="7.17452752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.76939523" y3="-0.48683359" z3="6.39212099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.58659367" y3="-0.30057854" z3="8.1388641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78275341" y3="1.33947856" z3="6.97508386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16621132" y3="1.75798762" z3="7.78928184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71955373" y3="1.92162332" z3="6.94087253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.24472281" y3="1.51449412" z3="6.02561007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.90883352" y3="-2.88829068" z3="7.25420537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.13904241" y3="-2.31999467" z3="8.18333178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3401484" y3="-1.18175374" z3="7.05086353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.92256273" y3="-0.44697904" z3="6.3532775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14029502" y3="3.23373281" z3="8.43487019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.89554867" y3="3.72030495" z3="9.07714428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.7872076" y3="3.97999856" z3="7.70317654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28313469" y3="2.96025309" z3="9.07598582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71277961" y3="2.00245312" z3="7.737515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.54258392" y3="2.30407639" z3="7.07130448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93591446" y3="1.56903368" z3="7.08466194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.2120279" y3="0.95211584" z3="8.72491809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97428158" y3="1.41009517" z3="9.38620114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40769071" y3="0.61361651" z3="9.40007377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.90915355" y3="-0.25625759" z3="8.13416186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.27006064" y3="-1.19143964" z3="8.91321622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.56108829" y3="-0.00802635" z3="7.2655022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2452,-1.5099,2.0019;-4.9666,-.7932,2.4173;-4.4686,-1.6062,.9281;-3.2423,-1.068,2.095;-4.3213,-2.864,2.7047;-3.6884,-3.5909,2.1638;-5.3554,-3.2528,2.6431;-3.8788,-2.8445,4.1698;-2.8207,-2.5224,4.2345;-3.92,-3.8729,4.5736;-4.7324,-1.9293,5.066;-5.795,-2.2216,4.9971;-4.6339,-.8798,4.7355;-4.2975,-2.0329,6.5004;-2.4418,-1.634,8.1871;-2.1878,-2.7014,8.0454;-2.9928,-1.5956,9.1444;-1.1534,-.8146,8.2882;-.6403,-1.0683,9.2338;-1.4134,.2564,8.3605;-.1813,-1.0363,7.128;-.6996,-.8701,6.164;.1258,-2.0985,7.1263;1.0662,-.1493,7.1745;1.7694,-.4868,6.3921;1.5866,-.3006,8.1389;.7828,1.3395,6.9751;.1662,1.758,7.7893;1.7196,1.9216,6.9409;.2447,1.5145,6.0256;-4.9088,-2.8883,7.2542;-5.139,-2.32,8.1833;-3.3401,-1.1818,7.0509;-2.9226,-.447,6.3533;-3.1403,3.2337,8.4349;-3.8955,3.7203,9.0771;-2.7872,3.98,7.7032;-2.2831,2.9603,9.076;-3.7128,2.0025,7.7375;-4.5426,2.3041,7.0713;-2.9359,1.569,7.0847;-4.212,.9521,8.7249;-4.9743,1.4101,9.3862;-3.4077,.6136,9.4001;-4.9092,-.2563,8.1342;-5.2701,-1.1914,8.9132;-5.5611,-.008,7.2655;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263278568084</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">0.004055742505 0.001028813303 0.034828868398 0.008420496874</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">-0.116567738 -0.002648663 0.000051046 0.000086668 0.000179894 0.000318974 0.000688685 0.000970836 0.001028939 0.001916047 0.002461013 0.002768699 0.003326476 0.003465555 0.004357374 0.005377063 0.005964200 0.006428452 0.006786503 0.006916580 0.008234177 0.010303601 0.012173859 0.013747946 0.017117746 0.018699315 0.020329633 0.022709704 0.022970778 0.029264659 0.033066433 0.033790825 0.035065060 0.035648489 0.039262354 0.041501810 0.043287771 0.046365907 0.046781166 0.047710243 0.051150732 0.051653683 0.052269109 0.053139750 0.053450069 0.053803792 0.056698601 0.057476927 0.061718936 0.066003964 0.068135615 0.070353022 0.071052263 0.075621235 0.076089040 0.077116155 0.078322817 0.080756485 0.083935900 0.084706962 0.092984337 0.093932929 0.098677157 0.101749174 0.107611071 0.110466096 0.112439434 0.113338008 0.116253021 0.118101046 0.127448906 0.130134913 0.133227026 0.136398951 0.138077824 0.142903052 0.145340397 0.147639273 0.154671338 0.166862576 0.170985412 0.178197742 0.178644553 0.187910649 0.193213210 0.204063546 0.206557761 0.215882109 0.223003959 0.236639536 0.242703984 0.284102920 0.300504597 0.314915835 0.343433389 0.373739636 0.391128160 0.423815883 0.461241149 0.526506623 0.552679158 0.587991896 0.603542022 0.608969269 0.637335945 0.694618814 0.747671409 0.751856720 0.764326163 0.770687154 0.777413636 0.783040699 0.784804983 0.791586597 0.793934352 0.795533298 0.816798149 0.822160091 0.825853001 0.827140005 0.834181130 0.851284503 0.858049738 0.876273341 0.879857235 0.899053567 0.901434390 0.907707554 0.917820764 0.920350344 0.929390995 0.934922898 1.054595281 1.078180704 1.292846994</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="-4.24856092" y3="-1.52213794" z3="1.99390361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95309285" y3="-0.77785468" z3="2.41560863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.48145899" y3="-1.62234372" z3="0.91969494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22492698" y3="-1.10278389" z3="2.07796688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.3434007" y3="-2.87338907" z3="2.70249682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.7216734" y3="-3.60985269" z3="2.16181491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.38188451" y3="-3.2505477" z3="2.64810298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.89153707" y3="-2.8507577" z3="4.16499142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83307124" y3="-2.53745062" z3="4.22194937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.93833781" y3="-3.87378472" z3="4.57505136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.72936674" y3="-1.92546634" z3="5.06112096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79264231" y3="-2.20742624" z3="4.99673974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.62274717" y3="-0.88094792" z3="4.7255806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.29190136" y3="-2.02929783" z3="6.49450953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.43788412" y3="-1.63239247" z3="8.18325263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.18300221" y3="-2.69933215" z3="8.03951362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.99011248" y3="-1.59659354" z3="9.13990337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1499603" y3="-0.81247027" z3="8.28853795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63844554" y3="-1.06845056" z3="9.234616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.4106645" y3="0.25826926" z3="8.36327596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.17553574" y3="-1.03086867" z3="7.12955463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.69187327" y3="-0.86169728" z3="6.16486409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13155112" y3="-2.09324064" z3="7.12528699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07232615" y3="-0.14445113" z3="7.18132334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.77711237" y3="-0.4799827" z3="6.39938175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.59060878" y3="-0.29875114" z3="8.14638961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.78984475" y3="1.3450239" z3="6.98572036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17095077" y3="1.7612077" z3="7.79943852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7270247" y3="1.92691128" z3="6.95614211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25469926" y3="1.52315344" z3="6.03510842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.90149147" y3="-2.88724244" z3="7.2466712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.13375104" y3="-2.32033042" z3="8.17669605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.33530277" y3="-1.17827942" z3="7.04682035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91794238" y3="-0.44082528" z3="6.35198656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14610704" y3="3.2358525" z3="8.44179701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.90429429" y3="3.71933686" z3="9.0829027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79333749" y3="3.98421265" z3="7.71212505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28979669" y3="2.96388483" z3="9.08461304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71345115" y3="2.00402788" z3="7.74114965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.54259808" y3="2.30438629" z3="7.07356954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93389825" y3="1.57378089" z3="7.0894102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21201223" y3="0.95062746" z3="8.72558158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97580446" y3="1.40578517" z3="9.38705097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40794493" y3="0.6118551" z3="9.40093098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.90673397" y3="-0.25726836" z3="8.13132307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.26667068" y3="-1.19469931" z3="8.90807302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55838484" y3="-0.00806111" z3="7.26280979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2486,-1.5221,1.9939;-4.9531,-.7779,2.4156;-4.4815,-1.6223,.9197;-3.2249,-1.1028,2.078;-4.3434,-2.8734,2.7025;-3.7217,-3.6099,2.1618;-5.3819,-3.2505,2.6481;-3.8915,-2.8508,4.165;-2.8331,-2.5375,4.2219;-3.9383,-3.8738,4.5751;-4.7294,-1.9255,5.0611;-5.7926,-2.2074,4.9967;-4.6227,-.8809,4.7256;-4.2919,-2.0293,6.4945;-2.4379,-1.6324,8.1833;-2.183,-2.6993,8.0395;-2.9901,-1.5966,9.1399;-1.15,-.8125,8.2885;-.6384,-1.0685,9.2346;-1.4107,.2583,8.3633;-.1755,-1.0309,7.1296;-.6919,-.8617,6.1649;.1316,-2.0932,7.1253;1.0723,-.1445,7.1813;1.7771,-.48,6.3994;1.5906,-.2988,8.1464;.7898,1.345,6.9857;.171,1.7612,7.7994;1.727,1.9269,6.9561;.2547,1.5232,6.0351;-4.9015,-2.8872,7.2467;-5.1338,-2.3203,8.1767;-3.3353,-1.1783,7.0468;-2.9179,-.4408,6.352;-3.1461,3.2359,8.4418;-3.9043,3.7193,9.0829;-2.7933,3.9842,7.7121;-2.2898,2.9639,9.0846;-3.7135,2.004,7.7411;-4.5426,2.3044,7.0736;-2.9339,1.5738,7.0894;-4.212,.9506,8.7256;-4.9758,1.4058,9.3871;-3.4079,.6119,9.4009;-4.9067,-.2573,8.1313;-5.2667,-1.1947,8.9081;-5.5584,-.0081,7.2628;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263315561139</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">0.003555378279 0.000793485005 0.033884999786 0.008421393716</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">-0.116567540 -0.001882386 0.000053891 0.000086657 0.000183269 0.000326044 0.000691563 0.000982259 0.001038515 0.001967122 0.002559755 0.002774309 0.003460166 0.003882125 0.004365010 0.005381125 0.006069309 0.006439054 0.006772110 0.006977599 0.008286209 0.010304278 0.012174038 0.013878639 0.017168537 0.018708053 0.020345515 0.022716687 0.022980668 0.029264751 0.033066582 0.034477934 0.035454105 0.035659277 0.039264331 0.041559930 0.043298821 0.046366142 0.046779500 0.047709061 0.051150961 0.051655868 0.052269529 0.053138387 0.053450879 0.053804176 0.056705926 0.057477248 0.061772165 0.066035232 0.068220076 0.070360334 0.071048829 0.075621641 0.076106979 0.077115760 0.078328122 0.080831817 0.083961522 0.084722092 0.092984103 0.093932643 0.098751662 0.101750028 0.107611099 0.110462224 0.112443104 0.113370251 0.116253406 0.118101082 0.127445512 0.130136847 0.133368726 0.136397355 0.138078115 0.142912991 0.145345656 0.147666902 0.154671272 0.166903917 0.170999706 0.178316417 0.179757716 0.188000501 0.193240800 0.204063145 0.206673130 0.215874399 0.223235049 0.237408823 0.242844751 0.284103330 0.300516435 0.314913135 0.344623592 0.373992449 0.391136726 0.424526103 0.462300224 0.526732929 0.552679314 0.588458804 0.604310087 0.608969886 0.637456366 0.694665348 0.748042226 0.751857579 0.764326440 0.770687650 0.777413744 0.783838522 0.784913520 0.791597249 0.793934321 0.795542547 0.816807165 0.822164851 0.825900104 0.828018234 0.834191774 0.851292039 0.858055144 0.877644552 0.879904807 0.899058934 0.901448477 0.907945111 0.917821276 0.920422808 0.929509649 0.934933347 1.054606987 1.078192084 1.292848793</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="-4.25280433" y3="-1.53460994" z3="1.98713009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.95288024" y3="-0.79468312" z3="2.40829747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.49307239" y3="-1.63750443" z3="0.91423226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23459712" y3="-1.11643016" z3="2.06575945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.35517993" y3="-2.88082644" z3="2.70025445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.74080203" y3="-3.6232801" z3="2.16254993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.39590409" y3="-3.24817287" z3="2.64628028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.90449935" y3="-2.8620279" z3="4.16217018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.83667327" y3="-2.57000764" z3="4.2166618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.97205284" y3="-3.88526085" z3="4.57592275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.72480672" y3="-1.91506216" z3="5.05560565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79844655" y3="-2.17354124" z3="4.99390948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.59387202" y3="-0.87064768" z3="4.71777882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.28625907" y3="-2.02495831" z3="6.48838934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.433924" y3="-1.63108885" z3="8.17886729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.17790344" y3="-2.69732971" z3="8.03202267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98720983" y3="-1.59885204" z3="9.13499487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14714016" y3="-0.81001944" z3="8.28791812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63716769" y3="-1.06689015" z3="9.23477204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.40934365" y3="0.26054004" z3="8.36358514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.16993175" y3="-1.02579977" z3="7.13057935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.68386192" y3="-0.8540335" z3="6.16488931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13720446" y3="-2.08829535" z3="7.12442319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.07798637" y3="-0.13975808" z3="7.18821897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.78517081" y3="-0.47350852" z3="6.40736576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.5934275" y3="-0.29674528" z3="8.15467023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.79621473" y3="1.35049178" z3="6.99571808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1744524" y3="1.76457432" z3="7.80861776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73362809" y3="1.9322692" z3="6.97118106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26437321" y3="1.5314893" z3="6.04353367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.89455902" y3="-2.88619154" z3="7.23791581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.12933087" y3="-2.32080765" z3="8.16951766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.3305986" y3="-1.17473939" z3="7.04310406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.91406524" y3="-0.43489334" z3="6.35043741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15113306" y3="3.23759808" z3="8.44954267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91245036" y3="3.7179761" z3="9.08932983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79823908" y3="3.9882015" z3="7.72220645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29594925" y3="2.96674491" z3="9.09436603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71333191" y3="2.00556077" z3="7.74507293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.54164268" y3="2.30500495" z3="7.07602977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.93102909" y3="1.57867363" z3="7.09437672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21148524" y3="0.94896793" z3="8.72632748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97641434" y3="1.40155774" z3="9.38823804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40759905" y3="0.60944607" z3="9.40154166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.90429643" y3="-0.2582082" z3="8.12841406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.26388772" y3="-1.19799591" z3="8.90258063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55559729" y3="-0.00758949" z3="7.26005119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2528,-1.5346,1.9871;-4.9529,-.7947,2.4083;-4.4931,-1.6375,.9142;-3.2346,-1.1164,2.0658;-4.3552,-2.8808,2.7003;-3.7408,-3.6233,2.1625;-5.3959,-3.2482,2.6463;-3.9045,-2.862,4.1622;-2.8367,-2.57,4.2167;-3.9721,-3.8853,4.5759;-4.7248,-1.9151,5.0556;-5.7984,-2.1735,4.9939;-4.5939,-.8706,4.7178;-4.2863,-2.025,6.4884;-2.4339,-1.6311,8.1789;-2.1779,-2.6973,8.032;-2.9872,-1.5989,9.135;-1.1471,-.81,8.2879;-.6372,-1.0669,9.2348;-1.4093,.2605,8.3636;-.1699,-1.0258,7.1306;-.6839,-.854,6.1649;.1372,-2.0883,7.1244;1.078,-.1398,7.1882;1.7852,-.4735,6.4074;1.5934,-.2967,8.1547;.7962,1.3505,6.9957;.1745,1.7646,7.8086;1.7336,1.9323,6.9712;.2644,1.5315,6.0435;-4.8946,-2.8862,7.2379;-5.1293,-2.3208,8.1695;-3.3306,-1.1747,7.0431;-2.9141,-.4349,6.3504;-3.1511,3.2376,8.4495;-3.9125,3.718,9.0893;-2.7982,3.9882,7.7222;-2.2959,2.9667,9.0944;-3.7133,2.0056,7.7451;-4.5416,2.305,7.076;-2.931,1.5787,7.0944;-4.2115,.949,8.7263;-4.9764,1.4016,9.3882;-3.4076,.6094,9.4015;-4.9043,-.2582,8.1284;-5.2639,-1.198,8.9026;-5.5556,-.0076,7.2601;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263341237004</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">0.002925679861 0.000626718488 0.039344515972 0.008422504219</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">-0.116567256 -0.001595460 0.000058699 0.000092154 0.000182991 0.000330187 0.000692274 0.000987682 0.001072629 0.001999364 0.002666134 0.002790253 0.003460195 0.004355654 0.004586141 0.005390599 0.006115913 0.006439200 0.006816467 0.007270743 0.008372196 0.010306384 0.012178138 0.013902220 0.017164116 0.018708290 0.020413129 0.022757564 0.023009732 0.029264739 0.033066676 0.034498945 0.035606045 0.035770722 0.039265461 0.041625488 0.043327595 0.046371560 0.046781605 0.047710329 0.051151504 0.051657162 0.052271122 0.053140262 0.053455433 0.053805050 0.056745237 0.057479173 0.061852151 0.066083193 0.068354966 0.070376188 0.071074695 0.075621605 0.076122878 0.077115472 0.078331857 0.080920448 0.083990734 0.084753183 0.092984516 0.093932507 0.098827062 0.101750463 0.107610996 0.110476960 0.112450911 0.113407137 0.116253371 0.118101410 0.127489230 0.130152162 0.133530292 0.136436213 0.138078524 0.142916866 0.145379197 0.147707048 0.154672508 0.167156175 0.171005590 0.178325907 0.180427490 0.188115649 0.193253086 0.204134690 0.206710032 0.216116671 0.223235117 0.237582297 0.243023629 0.284111646 0.300520133 0.314967039 0.345671800 0.374054567 0.391142959 0.424770147 0.462393847 0.526793316 0.552679723 0.588455866 0.604351244 0.608970466 0.637515420 0.694669082 0.748082446 0.751858053 0.764326476 0.770687995 0.777413927 0.784150935 0.785102808 0.791611309 0.793938085 0.795726490 0.816819658 0.822169247 0.825916749 0.829060926 0.834249616 0.851293639 0.858072065 0.878633763 0.879997610 0.899081153 0.901451650 0.908163646 0.917825607 0.920466097 0.929609040 0.934932944 1.054658545 1.078224656 1.292852456</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="-4.25349054" y3="-1.54696505" z3="1.97794747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.94152316" y3="-0.79034918" z3="2.39621983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.49486051" y3="-1.65034509" z3="0.90708706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22554708" y3="-1.14525535" z3="2.05250779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.3757673" y3="-2.88999971" z3="2.69841828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.78014655" y3="-3.6521429" z3="2.15687518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.42897244" y3="-3.23696099" z3="2.65670267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.91305188" y3="-2.86774425" z3="4.15793704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.845055" y3="-2.58550275" z3="4.20644314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.98842241" y3="-3.88619202" z3="4.57647218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7194197" y3="-1.91176776" z3="5.05095851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78894257" y3="-2.16503249" z3="4.99157485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.58524078" y3="-0.87358177" z3="4.708761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.28048832" y3="-2.02164193" z3="6.48304098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.43021986" y3="-1.62904185" z3="8.17594527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.17326396" y3="-2.69481969" z3="8.02714348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98465319" y3="-1.59930517" z3="9.13152004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14394348" y3="-0.80768538" z3="8.28833899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63457784" y3="-1.06773309" z3="9.23417762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.40605493" y3="0.2622798" z3="8.36758165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.16619181" y3="-1.01915976" z3="7.13121895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.67896169" y3="-0.84248174" z3="6.16631752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.13941721" y3="-2.08175917" z3="7.12059732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08250708" y3="-0.13474226" z3="7.19327153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.78886402" y3="-0.46506175" z3="6.4109344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.59773761" y3="-0.29716585" z3="8.15834278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80260872" y3="1.356463" z3="7.0082322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.18249948" y3="1.7669207" z3="7.82341121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74029306" y3="1.93754741" z3="6.9854215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27016916" y3="1.54258845" z3="6.05806064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.88801117" y3="-2.88498721" z3="7.23063565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.12519779" y3="-2.32115465" z3="8.16281285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32628162" y3="-1.17112765" z3="7.03996316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90981794" y3="-0.42931257" z3="6.34939372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15552982" y3="3.23937315" z3="8.45684961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9199571" y3="3.71709364" z3="9.09489733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80190142" y3="3.99185072" z3="7.73183265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30188096" y3="2.96931879" z3="9.1040429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71283645" y3="2.00725837" z3="7.74868479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53988845" y3="2.30589248" z3="7.07772703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.92768682" y3="1.58321911" z3="7.09960151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21138493" y3="0.94805118" z3="8.72682101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9778068" y3="1.39840092" z3="9.38851603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40818439" y3="0.60792008" z3="9.40251256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.90203262" y3="-0.25861638" z3="8.12540676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.26165419" y3="-1.20030833" z3="8.89736007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.55273291" y3="-0.00689675" z3="7.25683313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2535,-1.547,1.9779;-4.9415,-.7903,2.3962;-4.4949,-1.6503,.9071;-3.2255,-1.1453,2.0525;-4.3758,-2.89,2.6984;-3.7801,-3.6521,2.1569;-5.429,-3.237,2.6567;-3.9131,-2.8677,4.1579;-2.8451,-2.5855,4.2064;-3.9884,-3.8862,4.5765;-4.7194,-1.9118,5.051;-5.7889,-2.165,4.9916;-4.5852,-.8736,4.7088;-4.2805,-2.0216,6.483;-2.4302,-1.629,8.1759;-2.1733,-2.6948,8.0271;-2.9847,-1.5993,9.1315;-1.1439,-.8077,8.2883;-.6346,-1.0677,9.2342;-1.4061,.2623,8.3676;-.1662,-1.0192,7.1312;-.679,-.8425,6.1663;.1394,-2.0818,7.1206;1.0825,-.1347,7.1933;1.7889,-.4651,6.4109;1.5977,-.2972,8.1583;.8026,1.3565,7.0082;.1825,1.7669,7.8234;1.7403,1.9375,6.9854;.2702,1.5426,6.0581;-4.888,-2.885,7.2306;-5.1252,-2.3212,8.1628;-3.3263,-1.1711,7.04;-2.9098,-.4293,6.3494;-3.1555,3.2394,8.4568;-3.92,3.7171,9.0949;-2.8019,3.9919,7.7318;-2.3019,2.9693,9.104;-3.7128,2.0073,7.7487;-4.5399,2.3059,7.0777;-2.9277,1.5832,7.0996;-4.2114,.9481,8.7268;-4.9778,1.3984,9.3885;-3.4082,.6079,9.4025;-4.902,-.2586,8.1254;-5.2617,-1.2003,8.8974;-5.5527,-.0069,7.2568;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263345823493</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">0.003447581097 0.000797927725 0.031438124564 0.008421163799</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">-0.116566962 -0.002636233 0.000059115 0.000096193 0.000184957 0.000332252 0.000692307 0.000988493 0.001082000 0.002012257 0.002712769 0.002807347 0.003460251 0.004365865 0.005047893 0.005410153 0.006162927 0.006442826 0.006855312 0.007949402 0.008987264 0.010352374 0.012221389 0.013932932 0.017258481 0.018824532 0.020651541 0.022841412 0.023163745 0.029264753 0.033067534 0.034740785 0.035621884 0.035768271 0.039265286 0.041631732 0.043347347 0.046376644 0.046784713 0.047713928 0.051151578 0.051657262 0.052272048 0.053177715 0.053467338 0.053809929 0.056768000 0.057481769 0.061885047 0.066098025 0.068403939 0.070377852 0.071086193 0.075623213 0.076159389 0.077116413 0.078335367 0.081011829 0.084027979 0.084819355 0.092984393 0.093933310 0.098825628 0.101750411 0.107611762 0.110506949 0.112454103 0.113418451 0.116253799 0.118102357 0.127612093 0.130175624 0.133604971 0.136574017 0.138078988 0.142920463 0.145456607 0.147784003 0.154674703 0.167752419 0.171008798 0.178327697 0.180632407 0.188201114 0.193253221 0.204186540 0.206765931 0.216346812 0.223267825 0.238212315 0.243247520 0.284116760 0.300523070 0.314980979 0.347065718 0.374156295 0.391148082 0.424807310 0.462447664 0.527372962 0.552679914 0.588774956 0.604479814 0.608970794 0.637532788 0.694668850 0.749004860 0.751866220 0.764327537 0.770688335 0.777417289 0.784287993 0.785455670 0.791613841 0.793942008 0.795865809 0.816819692 0.822170036 0.825918524 0.829162532 0.834318694 0.851294766 0.858074378 0.879298933 0.880161037 0.899120357 0.901451523 0.908342419 0.917830834 0.920515877 0.929718915 0.934941733 1.054698213 1.078240037 1.292858263</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="-4.26211299" y3="-1.56176553" z3="1.97071123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.93825709" y3="-0.793731" z3="2.38864678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.50752299" y3="-1.66530878" z3="0.90014934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2280092" y3="-1.17410169" z3="2.04131682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.39290119" y3="-2.89977256" z3="2.69518201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.79533036" y3="-3.65246845" z3="2.16217336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.43528063" y3="-3.24874173" z3="2.64794615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93064576" y3="-2.87964136" z3="4.15365902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85730261" y3="-2.61207021" z3="4.19674138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.01801372" y3="-3.8954192" z3="4.57717573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71845762" y3="-1.90450811" z3="5.0460947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.80013582" y3="-2.13359436" z3="4.99169108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.5597389" y3="-0.86616777" z3="4.70043722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.2754925" y3="-2.01841169" z3="6.47735342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42617506" y3="-1.6273799" z3="8.17203425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.16806224" y3="-2.69260269" z3="8.02158532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9816573" y3="-1.59999227" z3="9.12704644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.14079117" y3="-0.80498578" z3="8.28798247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63234785" y3="-1.06690313" z3="9.23421246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.40413184" y3="0.26472511" z3="8.3696519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.16129057" y3="-1.01277572" z3="7.1313536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.67249396" y3="-0.83191496" z3="6.16602051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14365537" y3="-2.07572798" z3="7.11708687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.08829813" y3="-0.12988518" z3="7.19900125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.79537074" y3="-0.45727865" z3="6.41555852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60246325" y3="-0.2975828" z3="8.16414207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8099865" y3="1.36267809" z3="7.02120626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.18952151" y3="1.77009592" z3="7.83828118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74863852" y3="1.94260132" z3="7.00181283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27822301" y3="1.55405146" z3="6.07114194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.8810941" y3="-2.88422385" z3="7.22368528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.12011319" y3="-2.32104014" z3="8.15684165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.32144339" y3="-1.16848059" z3="7.03600807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.9055333" y3="-0.42435016" z3="6.34752522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15975718" y3="3.24106834" z3="8.46421525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92730274" y3="3.71608892" z3="9.10055652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80547634" y3="3.99552436" z3="7.74154297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30759568" y3="2.97190805" z3="9.11375115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71208312" y3="2.00884256" z3="7.75227042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53800271" y3="2.30675339" z3="7.079572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.92409651" y3="1.58784397" z3="7.10460634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21078463" y3="0.9466671" z3="8.72717618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97883606" y3="1.39454862" z3="9.38868742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40821579" y3="0.6060574" z3="9.40338659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89925098" y3="-0.25943351" z3="8.12220963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.25835481" y3="-1.203314" z3="8.89201974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5495492" y3="-0.00654354" z3="7.25390125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2621,-1.5618,1.9707;-4.9383,-.7937,2.3886;-4.5075,-1.6653,.9001;-3.228,-1.1741,2.0413;-4.3929,-2.8998,2.6952;-3.7953,-3.6525,2.1622;-5.4353,-3.2487,2.6479;-3.9306,-2.8796,4.1537;-2.8573,-2.6121,4.1967;-4.018,-3.8954,4.5772;-4.7185,-1.9045,5.0461;-5.8001,-2.1336,4.9917;-4.5597,-.8662,4.7004;-4.2755,-2.0184,6.4774;-2.4262,-1.6274,8.172;-2.1681,-2.6926,8.0216;-2.9817,-1.6,9.127;-1.1408,-.805,8.288;-.6323,-1.0669,9.2342;-1.4041,.2647,8.3697;-.1613,-1.0128,7.1314;-.6725,-.8319,6.166;.1437,-2.0757,7.1171;1.0883,-.1299,7.199;1.7954,-.4573,6.4156;1.6025,-.2976,8.1641;.81,1.3627,7.0212;.1895,1.7701,7.8383;1.7486,1.9426,7.0018;.2782,1.5541,6.0711;-4.8811,-2.8842,7.2237;-5.1201,-2.321,8.1568;-3.3214,-1.1685,7.036;-2.9055,-.4244,6.3475;-3.1598,3.2411,8.4642;-3.9273,3.7161,9.1006;-2.8055,3.9955,7.7415;-2.3076,2.9719,9.1138;-3.7121,2.0088,7.7523;-4.538,2.3068,7.0796;-2.9241,1.5878,7.1046;-4.2108,.9467,8.7272;-4.9788,1.3945,9.3887;-3.4082,.6061,9.4034;-4.8993,-.2594,8.1222;-5.2584,-1.2033,8.892;-5.5495,-.0065,7.2539;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263328744107</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">0.005314426864 0.001208864474 0.034881867402 0.008421802260</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">-0.116566731 -0.004167249 0.000063007 0.000100156 0.000186321 0.000333955 0.000694016 0.000989015 0.001082911 0.002015655 0.002726238 0.002807637 0.003461997 0.004373365 0.005066348 0.005408235 0.006247253 0.006441842 0.006861932 0.008043092 0.009582584 0.010465343 0.012263509 0.014106657 0.017491023 0.019131168 0.021113075 0.022883960 0.023658638 0.029264779 0.033068004 0.035159861 0.035660493 0.038217636 0.039271525 0.041629776 0.043367319 0.046382231 0.046786126 0.047718167 0.051151343 0.051656777 0.052273170 0.053286957 0.053508483 0.053823953 0.056768513 0.057482304 0.061887837 0.066098230 0.068402807 0.070382168 0.071119586 0.075623467 0.076204573 0.077122639 0.078335209 0.081078468 0.084091365 0.084915104 0.092985093 0.093939578 0.098934474 0.101755981 0.107613010 0.110510357 0.112454677 0.113423542 0.116255032 0.118103527 0.127789576 0.130206135 0.133676031 0.136792841 0.138081688 0.142919263 0.145531072 0.147879129 0.154677800 0.168531471 0.171015987 0.178327560 0.180673159 0.188266509 0.193253217 0.204274946 0.206779028 0.216512117 0.223302470 0.238668640 0.243693541 0.284118921 0.300539297 0.314979627 0.348616258 0.374236560 0.391150858 0.424806413 0.463142668 0.529040301 0.552680199 0.590319885 0.605611377 0.608970978 0.637541992 0.694671138 0.751711684 0.752165619 0.764331015 0.770688633 0.777428201 0.784407207 0.785931695 0.791643721 0.793942281 0.797533868 0.816828995 0.822175378 0.825918615 0.829250433 0.834571290 0.851298085 0.858081241 0.879393491 0.880269582 0.899182716 0.901463083 0.908348689 0.917831942 0.920545822 0.929787346 0.934945083 1.054744548 1.078253143 1.292864332</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="-4.25978026" y3="-1.57287072" z3="1.9637006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.92695204" y3="-0.803219" z3="2.38542797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5190567" y3="-1.67981498" z3="0.89532429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22614117" y3="-1.19152246" z3="2.02453769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.40341951" y3="-2.90637826" z3="2.69457199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.82612996" y3="-3.68735031" z3="2.15597616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.4661677" y3="-3.23101529" z3="2.65920518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.93777679" y3="-2.88490023" z3="4.15221303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.85938006" y3="-2.63588313" z3="4.19486979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.04522748" y3="-3.89949884" z3="4.58034962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.71261663" y3="-1.89701569" z3="5.03974238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79059399" y3="-2.11807181" z3="4.98578458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.54804574" y3="-0.86499684" z3="4.69116321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.27104618" y3="-2.01399712" z3="6.47080277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.42307821" y3="-1.62597291" z3="8.16733093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.16387813" y3="-2.69060422" z3="8.01438131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97929228" y3="-1.60163367" z3="9.12199408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13865434" y3="-0.80254226" z3="8.2864088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.63095507" y3="-1.06606595" z3="9.23261729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.40332673" y3="0.26675593" z3="8.37014994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.15737989" y3="-1.00647488" z3="7.13046524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.66689767" y3="-0.82138867" z3="6.16497033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.14717066" y3="-2.06956191" z3="7.11236905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.0927365" y3="-0.12466486" z3="7.20409083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.80060472" y3="-0.44864075" z3="6.41976537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.60571492" y3="-0.29767287" z3="8.1690989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81562056" y3="1.36914332" z3="7.03370051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19443701" y3="1.77278451" z3="7.85234252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75491183" y3="1.94832" z3="7.01871216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.28510551" y3="1.56610958" z3="6.08387245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.87610655" y3="-2.88260887" z3="7.21440653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.11682286" y3="-2.32187863" z3="8.14913763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31796544" y3="-1.16491592" z3="7.03188931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.90230925" y3="-0.41892517" z3="6.34543788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16346426" y3="3.24215404" z3="8.47157634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93410939" y3="3.71479116" z3="9.10593446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80813662" y3="3.99830912" z3="7.75122207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31305468" y3="2.97370145" z3="9.12369449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.7110466" y3="2.00992549" z3="7.75598239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53563611" y3="2.30716425" z3="7.08135646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.92030507" y3="1.59167244" z3="7.10991248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.21030157" y3="0.94522395" z3="8.72779075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97951427" y3="1.39113896" z3="9.38927967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4084227" y3="0.60357613" z3="9.4043312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89733076" y3="-0.25988523" z3="8.11943896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.2561466" y3="-1.20586739" z3="8.88677471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54731648" y3="-0.00559422" z3="7.25124755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2598,-1.5729,1.9637;-4.927,-.8032,2.3854;-4.5191,-1.6798,.8953;-3.2261,-1.1915,2.0245;-4.4034,-2.9064,2.6946;-3.8261,-3.6874,2.156;-5.4662,-3.231,2.6592;-3.9378,-2.8849,4.1522;-2.8594,-2.6359,4.1949;-4.0452,-3.8995,4.5803;-4.7126,-1.897,5.0397;-5.7906,-2.1181,4.9858;-4.548,-.865,4.6912;-4.271,-2.014,6.4708;-2.4231,-1.626,8.1673;-2.1639,-2.6906,8.0144;-2.9793,-1.6016,9.122;-1.1387,-.8025,8.2864;-.631,-1.0661,9.2326;-1.4033,.2668,8.3701;-.1574,-1.0065,7.1305;-.6669,-.8214,6.165;.1472,-2.0696,7.1124;1.0927,-.1247,7.2041;1.8006,-.4486,6.4198;1.6057,-.2977,8.1691;.8156,1.3691,7.0337;.1944,1.7728,7.8523;1.7549,1.9483,7.0187;.2851,1.5661,6.0839;-4.8761,-2.8826,7.2144;-5.1168,-2.3219,8.1491;-3.318,-1.1649,7.0319;-2.9023,-.4189,6.3454;-3.1635,3.2422,8.4716;-3.9341,3.7148,9.1059;-2.8081,3.9983,7.7512;-2.3131,2.9737,9.1237;-3.711,2.0099,7.756;-4.5356,2.3072,7.0814;-2.9203,1.5917,7.1099;-4.2103,.9452,8.7278;-4.9795,1.3911,9.3893;-3.4084,.6036,9.4043;-4.8973,-.2599,8.1194;-5.2561,-1.2059,8.8868;-5.5473,-.0056,7.2512;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263348956711</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">0.008323083654 0.001265225931 0.035165526183 0.008422272257</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">-0.116566938 -0.003564412 0.000064091 0.000110444 0.000190864 0.000335335 0.000697269 0.000989361 0.001083228 0.002015664 0.002726882 0.002808813 0.003462749 0.004376732 0.005076710 0.005409897 0.006277889 0.006447393 0.006861888 0.008040143 0.009565394 0.010463302 0.012260864 0.014147674 0.017542344 0.019241822 0.021289506 0.022888043 0.023919475 0.029264766 0.033068087 0.035214808 0.035662131 0.039257491 0.041575488 0.042212834 0.043462909 0.046390671 0.046785534 0.047722476 0.051151225 0.051656618 0.052273385 0.053377351 0.053652192 0.053864242 0.056774909 0.057483474 0.061896282 0.066107931 0.068450934 0.070382506 0.071126328 0.075623650 0.076234772 0.077130446 0.078334983 0.081099622 0.084144679 0.085000179 0.092991682 0.093952812 0.099551869 0.101781409 0.107614699 0.110510252 0.112467795 0.113488760 0.116256630 0.118104418 0.127925206 0.130233351 0.133742079 0.136968201 0.138090149 0.142918831 0.145600157 0.148009206 0.154679516 0.168838901 0.171017053 0.178335834 0.180689183 0.188269475 0.193253263 0.204282487 0.206779303 0.216489243 0.223395232 0.239083969 0.244116747 0.284137407 0.300565768 0.314999279 0.349437797 0.374286624 0.391151121 0.424843644 0.464195544 0.530541049 0.552680319 0.591684772 0.606884202 0.608972464 0.637569038 0.694701276 0.751849610 0.755496081 0.764336809 0.770689549 0.777450871 0.784483067 0.786313628 0.791686481 0.793946188 0.802719617 0.816887118 0.822177354 0.825923611 0.830343295 0.834801525 0.851300884 0.858082314 0.879394650 0.880288607 0.899239868 0.901502767 0.908416171 0.917833827 0.920562256 0.929820361 0.934961136 1.054747729 1.078260961 1.292865133</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="-4.26739313" y3="-1.58848966" z3="1.95530547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.91911415" y3="-0.79904849" z3="2.374006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.52599805" y3="-1.69461019" z3="0.88929609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22193724" y3="-1.22668798" z3="2.01001009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.42755848" y3="-2.91787032" z3="2.69276339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.85505626" y3="-3.69390198" z3="2.15981229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.48246676" y3="-3.23813868" z3="2.6584752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.95216177" y3="-2.89586064" z3="4.1481564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87398668" y3="-2.65508297" z3="4.18353408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.06151917" y3="-3.90299727" z3="4.58062466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.7088873" y3="-1.89403406" z3="5.03574746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79452259" y3="-2.09567386" z3="4.98510777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.52432647" y3="-0.86373127" z3="4.68149872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.26577234" y3="-2.01095969" z3="6.46565892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4191851" y3="-1.62401349" z3="8.16320333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.15873673" y3="-2.68788636" z3="8.0074698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97633955" y3="-1.60291737" z3="9.11739108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.1355843" y3="-0.79982536" z3="8.28573537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62855453" y3="-1.06600981" z3="9.23128011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.40076683" y3="0.26888958" z3="8.3725001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.15317535" y3="-0.99935966" z3="7.13029174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.66113852" y3="-0.8090025" z3="6.16526773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15004179" y3="-2.06260269" z3="7.1075597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.09777684" y3="-0.11938664" z3="7.20951607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.80513602" y3="-0.43922373" z3="6.42344568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6103887" y3="-0.29889881" z3="8.17322536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82253795" y3="1.37562753" z3="7.04829619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20292675" y3="1.77476575" z3="7.86977092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76219367" y3="1.95392194" z3="7.03587615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29143309" y3="1.57901564" z3="6.10062105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.87035778" y3="-2.88113255" z3="7.20756248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.11325845" y3="-2.32144436" z3="8.14252372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.31388118" y3="-1.16139384" z3="7.02825102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89869804" y3="-0.4134729" z3="6.34354888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16712267" y3="3.2435292" z3="8.47899387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94077841" y3="3.71368455" z3="9.1115423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81080178" y3="4.00151474" z3="7.76104713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31842658" y3="2.97553124" z3="9.13352738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.71008308" y3="2.01146315" z3="7.75965895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53339081" y3="2.30816091" z3="7.08322591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.91668388" y3="1.59591157" z3="7.11511939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20984094" y3="0.94414147" z3="8.72827272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98035173" y3="1.38790398" z3="9.38972169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40865088" y3="0.60150269" z3="9.40512143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89503244" y3="-0.26017822" z3="8.11630587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.25395548" y3="-1.20792959" z3="8.88142321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.54442343" y3="-0.0044617" z3="7.24805897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2674,-1.5885,1.9553;-4.9191,-.799,2.374;-4.526,-1.6946,.8893;-3.2219,-1.2267,2.01;-4.4276,-2.9179,2.6928;-3.8551,-3.6939,2.1598;-5.4825,-3.2381,2.6585;-3.9522,-2.8959,4.1482;-2.874,-2.6551,4.1835;-4.0615,-3.903,4.5806;-4.7089,-1.894,5.0357;-5.7945,-2.0957,4.9851;-4.5243,-.8637,4.6815;-4.2658,-2.011,6.4657;-2.4192,-1.624,8.1632;-2.1587,-2.6879,8.0075;-2.9763,-1.6029,9.1174;-1.1356,-.7998,8.2857;-.6286,-1.066,9.2313;-1.4008,.2689,8.3725;-.1532,-.9994,7.1303;-.6611,-.809,6.1653;.15,-2.0626,7.1076;1.0978,-.1194,7.2095;1.8051,-.4392,6.4234;1.6104,-.2989,8.1732;.8225,1.3756,7.0483;.2029,1.7748,7.8698;1.7622,1.9539,7.0359;.2914,1.579,6.1006;-4.8704,-2.8811,7.2076;-5.1133,-2.3214,8.1425;-3.3139,-1.1614,7.0283;-2.8987,-.4135,6.3435;-3.1671,3.2435,8.479;-3.9408,3.7137,9.1115;-2.8108,4.0015,7.761;-2.3184,2.9755,9.1335;-3.7101,2.0115,7.7597;-4.5334,2.3082,7.0832;-2.9167,1.5959,7.1151;-4.2098,.9441,8.7283;-4.9804,1.3879,9.3897;-3.4087,.6015,9.4051;-4.895,-.2602,8.1163;-5.254,-1.2079,8.8814;-5.5444,-.0045,7.2481;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263392737524</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">0.006137909291 0.000964970350 0.035804919237 0.008423027328</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">-0.116566498 -0.002314379 0.000064202 0.000109926 0.000191681 0.000337618 0.000697157 0.000989755 0.001084048 0.002018146 0.002728698 0.002808988 0.003463667 0.004379313 0.005087035 0.005410934 0.006278108 0.006448521 0.006861944 0.008052084 0.009603198 0.010480558 0.012263028 0.014148715 0.017538908 0.019258742 0.021333413 0.022887878 0.024037821 0.029265011 0.033068739 0.035339133 0.035675394 0.039258031 0.041611111 0.043232340 0.044718110 0.046411588 0.046813335 0.047722391 0.051151098 0.051657421 0.052273389 0.053401616 0.053738337 0.053954065 0.056788125 0.057486749 0.061925611 0.066135746 0.068583362 0.070382858 0.071148118 0.075623668 0.076247586 0.077136117 0.078335511 0.081097832 0.084169209 0.085034624 0.092997133 0.093963355 0.100417093 0.101852784 0.107615980 0.110509654 0.112485886 0.113571340 0.116256738 0.118104610 0.127998041 0.130261191 0.133855524 0.137082557 0.138102386 0.142918772 0.145623097 0.148021461 0.154679689 0.168835592 0.171018599 0.178344948 0.180790138 0.188271300 0.193253347 0.204281862 0.206780169 0.216480715 0.223396983 0.239069902 0.244200201 0.284135141 0.300570386 0.314994265 0.349541371 0.374284818 0.391151361 0.424930141 0.465037852 0.531501399 0.552680270 0.592325893 0.607225153 0.608973803 0.637742345 0.694893731 0.751856470 0.757977525 0.764342534 0.770691103 0.777472935 0.784517184 0.786509279 0.791708781 0.793948122 0.806732272 0.816969198 0.822177465 0.825930490 0.831731578 0.834964592 0.851307331 0.858083015 0.879504116 0.880381148 0.899282379 0.901570789 0.908672464 0.917837616 0.920561933 0.929820225 0.934962623 1.054748612 1.078273756 1.292864501</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="-4.26873758" y3="-1.60193892" z3="1.94729818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.91108104" y3="-0.80960179" z3="2.36698787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5379651" y3="-1.7089029" z3="0.88183782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22408462" y3="-1.24901835" z3="1.99794524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.43960201" y3="-2.925073" z3="2.6902766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.88162263" y3="-3.71756324" z3="2.15709475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.50421678" y3="-3.22887269" z3="2.66283308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.96319744" y3="-2.90252907" z3="4.14407054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.87595327" y3="-2.68399707" z3="4.17509036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.09732408" y3="-3.91018526" z3="4.58415447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70411019" y3="-1.88524856" z3="5.02865084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78853876" y3="-2.07755482" z3="4.98158057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.51405081" y3="-0.86124702" z3="4.67256237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.25970124" y3="-2.00654715" z3="6.45885996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4154053" y3="-1.62188822" z3="8.15969312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.15403718" y3="-2.68531831" z3="8.00222478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97364421" y3="-1.60308521" z3="9.11330665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13256362" y3="-0.79709248" z3="8.28554048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62596174" y3="-1.06593022" z3="9.23073496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39869849" y3="0.27118977" z3="8.37564496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.14948076" y3="-0.99209675" z3="7.12988985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.6563874" y3="-0.79640865" z3="6.16529008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15258254" y3="-2.05560991" z3="7.10215315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10240298" y3="-0.11399894" z3="7.21442039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.80913425" y3="-0.42940121" z3="6.42585338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61519619" y3="-0.30052231" z3="8.17678274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82858091" y3="1.38239246" z3="7.06350821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21024454" y3="1.77688138" z3="7.88843353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76895319" y3="1.95966753" z3="7.05367057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29650208" y3="1.59252801" z3="6.11763077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.86268212" y3="-2.87983262" z3="7.19873136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.10818525" y3="-2.32123195" z3="8.13517635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30891913" y3="-1.15774663" z3="7.02433045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.89395244" y3="-0.40768157" z3="6.34193967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1701298" y3="3.2446617" z3="8.48597436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94630684" y3="3.71261153" z3="9.11704489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.8129885" y3="4.00436233" z3="7.77024418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32284149" y3="2.97699322" z3="9.1424735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70908634" y3="2.01290057" z3="7.76309802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.53116051" y3="2.30939834" z3="7.08507798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.91331661" y3="1.59988676" z3="7.11986415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20943473" y3="0.94295023" z3="8.72857001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98141634" y3="1.38460784" z3="9.38970451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40900466" y3="0.59965156" z3="9.40596757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89261658" y3="-0.2606081" z3="8.11293278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.25118689" y3="-1.21096636" z3="8.87538124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5414882" y3="-0.00364667" z3="7.24482054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2687,-1.6019,1.9473;-4.9111,-.8096,2.367;-4.538,-1.7089,.8818;-3.2241,-1.249,1.9979;-4.4396,-2.9251,2.6903;-3.8816,-3.7176,2.1571;-5.5042,-3.2289,2.6628;-3.9632,-2.9025,4.1441;-2.876,-2.684,4.1751;-4.0973,-3.9102,4.5842;-4.7041,-1.8852,5.0287;-5.7885,-2.0776,4.9816;-4.5141,-.8612,4.6726;-4.2597,-2.0065,6.4589;-2.4154,-1.6219,8.1597;-2.154,-2.6853,8.0022;-2.9736,-1.6031,9.1133;-1.1326,-.7971,8.2855;-.626,-1.0659,9.2307;-1.3987,.2712,8.3756;-.1495,-.9921,7.1299;-.6564,-.7964,6.1653;.1526,-2.0556,7.1022;1.1024,-.114,7.2144;1.8091,-.4294,6.4259;1.6152,-.3005,8.1768;.8286,1.3824,7.0635;.2102,1.7769,7.8884;1.769,1.9597,7.0537;.2965,1.5925,6.1176;-4.8627,-2.8798,7.1987;-5.1082,-2.3212,8.1352;-3.3089,-1.1577,7.0243;-2.894,-.4077,6.3419;-3.1701,3.2447,8.486;-3.9463,3.7126,9.117;-2.813,4.0044,7.7702;-2.3228,2.977,9.1425;-3.7091,2.0129,7.7631;-4.5312,2.3094,7.0851;-2.9133,1.5999,7.1199;-4.2094,.943,8.7286;-4.9814,1.3846,9.3897;-3.409,.5997,9.406;-4.8926,-.2606,8.1129;-5.2512,-1.211,8.8754;-5.5415,-.0036,7.2448;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263413123495</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">0.004661810103 0.000853708210 0.035572468402 0.008422099491</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">-0.116566313 -0.002469718 0.000066748 0.000110776 0.000191746 0.000337683 0.000697593 0.000990754 0.001090668 0.002042024 0.002730822 0.002809095 0.003470048 0.004380502 0.005103843 0.005440110 0.006284347 0.006450403 0.006872647 0.008095121 0.009805249 0.010632636 0.012266249 0.014148720 0.017593241 0.019257207 0.021347328 0.022894195 0.024200213 0.029267285 0.033071535 0.035596701 0.036405548 0.039260211 0.041609121 0.043272929 0.045622174 0.046437040 0.047076748 0.047727128 0.051151728 0.051660147 0.052273332 0.053412047 0.053754776 0.054003192 0.056784074 0.057486447 0.061969403 0.066174469 0.068791593 0.070383518 0.071148939 0.075623860 0.076247145 0.077137459 0.078335585 0.081101329 0.084178864 0.085062272 0.092999441 0.093973783 0.100868860 0.101949468 0.107615446 0.110508559 0.112490960 0.113589986 0.116257534 0.118104612 0.128026247 0.130286692 0.134003629 0.137191556 0.138115264 0.142931433 0.145627901 0.148044935 0.154679541 0.168835980 0.171026319 0.178349232 0.181028522 0.188291907 0.193253287 0.204294319 0.206779113 0.216483841 0.223402763 0.239080703 0.244219423 0.284134248 0.300570271 0.314992870 0.349573056 0.374302375 0.391152053 0.425056796 0.465700342 0.532143252 0.552680234 0.592412848 0.607330321 0.608974134 0.638290852 0.695418146 0.751856785 0.759487303 0.764353079 0.770694210 0.777497836 0.784519158 0.786558875 0.791735379 0.793948266 0.808902293 0.817035862 0.822185861 0.825939258 0.832910488 0.834969404 0.851306923 0.858083068 0.879591812 0.880616077 0.899293581 0.901598721 0.908774302 0.917839476 0.920561906 0.929825821 0.934969704 1.054748571 1.078290109 1.292863142</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="-4.27080346" y3="-1.61559941" z3="1.9399508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.89917852" y3="-0.80915083" z3="2.35845066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.54392871" y3="-1.72456298" z3="0.87685931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2177975" y3="-1.27892727" z3="1.98259666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.46001673" y3="-2.93406864" z3="2.69015246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9171951" y3="-3.73768703" z3="2.15717422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.52991657" y3="-3.22057852" z3="2.66965646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.97427525" y3="-2.91249847" z3="4.14189606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.89507379" y3="-2.69373009" z3="4.16903753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.10168412" y3="-3.91103836" z3="4.5836925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.70011503" y3="-1.88466215" z3="5.02497118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79448845" y3="-2.0527701" z3="4.97909408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48259773" y3="-0.86002523" z3="4.66329494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.25504627" y3="-2.00590527" z3="6.45401727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.41220012" y3="-1.6207175" z3="8.15606103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.14941704" y3="-2.68361417" z3="7.99723273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97123461" y3="-1.60400421" z3="9.10923014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.13040579" y3="-0.79463385" z3="8.28470096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62391349" y3="-1.06558347" z3="9.22940249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39780389" y3="0.27314721" z3="8.37773959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.14626306" y3="-0.98511056" z3="7.1290759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.65215694" y3="-0.78461682" z3="6.16486029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15532134" y3="-2.04868381" z3="7.09667523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10622803" y3="-0.10828697" z3="7.21905889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81281978" y3="-0.41931441" z3="6.42842044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.61902416" y3="-0.30112635" z3="8.18033516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83326671" y3="1.38926556" z3="7.07758598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21543568" y3="1.77897311" z3="7.90538992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77419927" y3="1.96586707" z3="7.07114791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30088993" y3="1.60581042" z3="6.13312447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.85754292" y3="-2.88023588" z3="7.19268032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.10457614" y3="-2.32298846" z3="8.12899974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30559275" y3="-1.15602802" z3="7.02083383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8911017" y3="-0.40418401" z3="6.34011361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17234703" y3="3.24481406" z3="8.49189705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9505547" y3="3.71067563" z3="9.1220309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81460216" y3="4.00622533" z3="7.77828353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32619229" y3="2.97714531" z3="9.14985031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70810774" y3="2.01360448" z3="7.76567671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.52917779" y3="2.31023844" z3="7.0865034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.91044111" y3="1.60278921" z3="7.12337339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20901107" y3="0.94129423" z3="8.72816676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98244882" y3="1.38095183" z3="9.38896882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40939589" y3="0.59738879" z3="9.40624027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.89039669" y3="-0.26173834" z3="8.10949949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.24910812" y3="-1.21307384" z3="8.87028598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53855983" y3="-0.00370839" z3="7.24106246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2708,-1.6156,1.94;-4.8992,-.8092,2.3585;-4.5439,-1.7246,.8769;-3.2178,-1.2789,1.9826;-4.46,-2.9341,2.6902;-3.9172,-3.7377,2.1572;-5.5299,-3.2206,2.6697;-3.9743,-2.9125,4.1419;-2.8951,-2.6937,4.169;-4.1017,-3.911,4.5837;-4.7001,-1.8847,5.025;-5.7945,-2.0528,4.9791;-4.4826,-.86,4.6633;-4.255,-2.0059,6.454;-2.4122,-1.6207,8.1561;-2.1494,-2.6836,7.9972;-2.9712,-1.604,9.1092;-1.1304,-.7946,8.2847;-.6239,-1.0656,9.2294;-1.3978,.2731,8.3777;-.1463,-.9851,7.1291;-.6522,-.7846,6.1649;.1553,-2.0487,7.0967;1.1062,-.1083,7.2191;1.8128,-.4193,6.4284;1.619,-.3011,8.1803;.8333,1.3893,7.0776;.2154,1.779,7.9054;1.7742,1.9659,7.0711;.3009,1.6058,6.1331;-4.8575,-2.8802,7.1927;-5.1046,-2.323,8.129;-3.3056,-1.156,7.0208;-2.8911,-.4042,6.3401;-3.1723,3.2448,8.4919;-3.9506,3.7107,9.122;-2.8146,4.0062,7.7783;-2.3262,2.9771,9.1499;-3.7081,2.0136,7.7657;-4.5292,2.3102,7.0865;-2.9104,1.6028,7.1234;-4.209,.9413,8.7282;-4.9824,1.381,9.389;-3.4094,.5974,9.4062;-4.8904,-.2617,8.1095;-5.2491,-1.2131,8.8703;-5.5386,-.0037,7.2411;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263381394027</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">0.006551918398 0.001352187669 0.038490876277 0.008421894186</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">-0.116568371 -0.005841773 0.000066708 0.000119854 0.000192011 0.000338679 0.000697576 0.000991860 0.001093895 0.002063825 0.002741565 0.002810336 0.003473355 0.004380867 0.005101886 0.005513091 0.006283874 0.006455064 0.006907223 0.008128485 0.009956931 0.010974274 0.012266970 0.014156042 0.017726676 0.019269150 0.021380718 0.022905084 0.024636764 0.029272216 0.033073940 0.035611632 0.039216991 0.040792582 0.041630114 0.043284585 0.045869465 0.046437253 0.047663068 0.049162345 0.051173069 0.051669402 0.052273999 0.053425764 0.053752722 0.053994045 0.056790425 0.057488116 0.062037527 0.066228978 0.069102133 0.070383822 0.071222817 0.075624450 0.076263036 0.077136688 0.078336697 0.081109280 0.084195684 0.085142280 0.093000798 0.094004285 0.100884776 0.101952044 0.107634174 0.110507904 0.112490622 0.113597045 0.116275128 0.118107081 0.128034192 0.130320044 0.134213923 0.137387397 0.138139276 0.143026812 0.145629588 0.148545760 0.154679393 0.168922356 0.171052024 0.178354558 0.181337295 0.188334240 0.193254721 0.204325956 0.206778068 0.216477955 0.223406664 0.239070300 0.244218978 0.284162365 0.300573074 0.315086429 0.349607848 0.374374213 0.391152893 0.425248706 0.466543456 0.532962784 0.552680252 0.592427383 0.608952544 0.610094888 0.640819247 0.697516176 0.751856878 0.761160838 0.764383498 0.770699076 0.777535037 0.784519214 0.786571445 0.791762946 0.793949564 0.809376004 0.817061722 0.822214567 0.825945647 0.833116436 0.835505829 0.851310117 0.858083104 0.879667519 0.881263127 0.899295318 0.901616757 0.908816867 0.917839524 0.920567654 0.929827470 0.934968958 1.054752028 1.078337950 1.292862460</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="-4.27613516" y3="-1.62955116" z3="1.93046193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.88992877" y3="-0.80956625" z3="2.34721266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.55423127" y3="-1.74008947" z3="0.8688767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21716736" y3="-1.30959004" z3="1.96739263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.47931431" y3="-2.94011526" z3="2.68900475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.9445293" y3="-3.74547346" z3="2.16107395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.54577073" y3="-3.21990059" z3="2.67195444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.98618036" y3="-2.91414203" z3="4.13775873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.88818169" y3="-2.7244932" z3="4.15402105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.14017499" y3="-3.91615314" z3="4.58763676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.69460695" y3="-1.87269979" z3="5.02034061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77841285" y3="-2.04329411" z3="4.97663631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.48572522" y3="-0.85896314" z3="4.65812522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.24919628" y3="-2.00021843" z3="6.44915097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40829283" y3="-1.61897195" z3="8.15351299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.14486666" y3="-2.68123313" z3="7.99216108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96828597" y3="-1.60506018" z3="9.10613673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12734817" y3="-0.79220387" z3="8.28491237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.62096118" y3="-1.06553114" z3="9.22882739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39578956" y3="0.27497016" z3="8.38088553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.14262402" y3="-0.97803989" z3="7.12916175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.64754318" y3="-0.77241449" z3="6.16563135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.15809264" y3="-2.04163837" z3="7.09185266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11047065" y3="-0.10268503" z3="7.22438705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81655513" y3="-0.40919418" z3="6.43169746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.62330879" y3="-0.30198196" z3="8.1842135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83865985" y3="1.39589613" z3="7.09252026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22206091" y3="1.78068737" z3="7.92329452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77992751" y3="1.97181146" z3="7.08890541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30561413" y3="1.61893399" z3="6.15015026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.85105068" y3="-2.87822156" z3="7.18446073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.10074222" y3="-2.32282315" z3="8.12250012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.30062016" y3="-1.15219189" z3="7.01869607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88638867" y3="-0.39895793" z3="6.33958027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17420371" y3="3.24497199" z3="8.49759311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95420633" y3="3.70876452" z3="9.12701972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81592339" y3="4.00806419" z3="7.78606438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32905427" y3="2.9770438" z3="9.15671467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70713497" y3="2.01444052" z3="7.76818924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.52716989" y3="2.31124245" z3="7.08784625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.90773544" y3="1.6056116" z3="7.12680126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20872745" y3="0.94014937" z3="8.72811227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98345945" y3="1.37810077" z3="9.38845125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40984226" y3="0.5955374" z3="9.40666669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88811524" y3="-0.26230479" z3="8.10633468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.24708648" y3="-1.21581835" z3="8.86482879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.53544624" y3="-0.00336652" z3="7.23759531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" 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:-4.2761,-1.6296,1.9305;-4.8899,-.8096,2.3472;-4.5542,-1.7401,.8689;-3.2172,-1.3096,1.9674;-4.4793,-2.9401,2.689;-3.9445,-3.7455,2.1611;-5.5458,-3.2199,2.672;-3.9862,-2.9141,4.1378;-2.8882,-2.7245,4.154;-4.1402,-3.9162,4.5876;-4.6946,-1.8727,5.0203;-5.7784,-2.0433,4.9766;-4.4857,-.859,4.6581;-4.2492,-2.0002,6.4492;-2.4083,-1.619,8.1535;-2.1449,-2.6812,7.9922;-2.9683,-1.6051,9.1061;-1.1273,-.7922,8.2849;-.621,-1.0655,9.2288;-1.3958,.275,8.3809;-.1426,-.978,7.1292;-.6475,-.7724,6.1656;.1581,-2.0416,7.0919;1.1105,-.1027,7.2244;1.8166,-.4092,6.4317;1.6233,-.302,8.1842;.8387,1.3959,7.0925;.2221,1.7807,7.9233;1.7799,1.9718,7.0889;.3056,1.6189,6.1502;-4.8511,-2.8782,7.1845;-5.1007,-2.3228,8.1225;-3.3006,-1.1522,7.0187;-2.8864,-.399,6.3396;-3.1742,3.245,8.4976;-3.9542,3.7088,9.127;-2.8159,4.0081,7.7861;-2.3291,2.977,9.1567;-3.7071,2.0144,7.7682;-4.5272,2.3112,7.0878;-2.9077,1.6056,7.1268;-4.2087,.9401,8.7281;-4.9835,1.3781,9.3885;-3.4098,.5955,9.4067;-4.8881,-.2623,8.1063;-5.2471,-1.2158,8.8648;-5.5354,-.0034,7.2376;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263334163317</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">0.010964070543 0.001884532169 0.028925159918 0.008421109606</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">-0.116572557 -0.007463766 0.000066770 0.000122065 0.000192385 0.000338676 0.000698704 0.000992273 0.001094971 0.002063684 0.002741906 0.002811929 0.003474025 0.004381072 0.005110216 0.005521160 0.006301872 0.006460723 0.006911644 0.008129796 0.009964634 0.011004330 0.012267021 0.014173737 0.017746162 0.019275790 0.021396035 0.022906133 0.024809837 0.029273233 0.033074265 0.035612524 0.039236027 0.041591275 0.043279826 0.044346536 0.045852601 0.046445168 0.047671056 0.051099570 0.051649999 0.052269884 0.053372655 0.053671834 0.053832959 0.055936992 0.057131866 0.057583012 0.062201541 0.066325454 0.069656962 0.070386857 0.071445207 0.075624323 0.076403274 0.077141610 0.078338290 0.081111096 0.084234037 0.085449081 0.093002515 0.094093645 0.101108672 0.102082916 0.107745924 0.110506754 0.112522436 0.113840752 0.116351919 0.118120768 0.128035716 0.130336034 0.134279380 0.137527087 0.138165835 0.143199701 0.145652688 0.149723980 0.154679327 0.169024932 0.171090131 0.178362942 0.181649625 0.188373479 0.193265160 0.204376953 0.206778359 0.216471130 0.223400215 0.239038031 0.244293826 0.284188857 0.300573237 0.315157587 0.350060095 0.374380190 0.391152954 0.425322529 0.467362975 0.533828528 0.552680613 0.592605277 0.608962974 0.616868414 0.648674367 0.704238771 0.751857022 0.763487446 0.764656313 0.770708254 0.777604003 0.784529287 0.786577273 0.791806585 0.793951611 0.809392035 0.817068700 0.822273116 0.825952503 0.833134138 0.837217723 0.851339319 0.858083716 0.879694270 0.881730588 0.899296353 0.901616270 0.908865812 0.917842283 0.920567580 0.929909916 0.934968989 1.054770730 1.078407682 1.292863592</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="-4.27679923" y3="-1.64274987" z3="1.92207864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.88189581" y3="-0.82080088" z3="2.33735696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.56373195" y3="-1.7541008" z3="0.86166975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2195846" y3="-1.33087273" z3="1.95477496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.49062043" y3="-2.9473957" z3="2.68602231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-3.97345446" y3="-3.77165363" z3="2.15644172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.56966073" y3="-3.20601164" z3="2.67688921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.99620816" y3="-2.92750917" z3="4.13368221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91193411" y3="-2.73694074" z3="4.15261343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.15249068" y3="-3.92046536" z3="4.58664699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.69146168" y3="-1.87584751" z3="5.01425166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.79077062" y3="-2.02017691" z3="4.97833729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.45791378" y3="-0.85866357" z3="4.64589555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.24315614" y3="-1.9991944" z3="6.44251936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40460097" y3="-1.61718954" z3="8.14999688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13973222" y3="-2.67894744" z3="7.98742428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96594652" y3="-1.60540204" z3="9.10196385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12433852" y3="-0.78968574" z3="8.2852978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61828676" y3="-1.06613815" z3="9.22860851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39346987" y3="0.27690974" z3="8.38518491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13892035" y3="-0.97043988" z3="7.12935684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.64306234" y3="-0.75938111" z3="6.16659938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16085249" y3="-2.03411528" z3="7.08673706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11483692" y3="-0.096714" z3="7.22954683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.81985907" y3="-0.39833026" z3="6.4341163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.62836866" y3="-0.30301444" z3="8.18745455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84407027" y3="1.40294428" z3="7.10833287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22966726" y3="1.78265064" z3="7.94296073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78569748" y3="1.97811175" z3="7.10643026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30917755" y3="1.63272219" z3="6.16870926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.84430829" y3="-2.87728842" z3="7.1778137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.09624301" y3="-2.32224129" z3="8.11551844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29600672" y3="-1.14984807" z3="7.01401194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.88161149" y3="-0.39389232" z3="6.3377227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17570883" y3="3.24528551" z3="8.50325059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95733863" y3="3.70712933" z3="9.13207893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81695392" y3="4.00999368" z3="7.79371708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33146547" y3="2.97705099" z3="9.1634091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70600888" y3="2.01546312" z3="7.77077422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.52506913" y3="2.3125" z3="7.08935398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.90497287" y3="1.60840493" z3="7.13032115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20831594" y3="0.93908053" z3="8.72792354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98431305" y3="1.37538452" z3="9.38793922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41030298" y3="0.59381078" z3="9.40717629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88605566" y3="-0.26256208" z3="8.10296386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.2446344" y3="-1.21777978" z3="8.85934765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5326645" y3="-0.00275197" z3="7.2341291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2768,-1.6427,1.9221;-4.8819,-.8208,2.3374;-4.5637,-1.7541,.8617;-3.2196,-1.3309,1.9548;-4.4906,-2.9474,2.686;-3.9735,-3.7717,2.1564;-5.5697,-3.206,2.6769;-3.9962,-2.9275,4.1337;-2.9119,-2.7369,4.1526;-4.1525,-3.9205,4.5866;-4.6915,-1.8758,5.0143;-5.7908,-2.0202,4.9783;-4.4579,-.8587,4.6459;-4.2432,-1.9992,6.4425;-2.4046,-1.6172,8.15;-2.1397,-2.6789,7.9874;-2.9659,-1.6054,9.102;-1.1243,-.7897,8.2853;-.6183,-1.0661,9.2286;-1.3935,.2769,8.3852;-.1389,-.9704,7.1294;-.6431,-.7594,6.1666;.1609,-2.0341,7.0867;1.1148,-.0967,7.2295;1.8199,-.3983,6.4341;1.6284,-.303,8.1875;.8441,1.4029,7.1083;.2297,1.7827,7.943;1.7857,1.9781,7.1064;.3092,1.6327,6.1687;-4.8443,-2.8773,7.1778;-5.0962,-2.3222,8.1155;-3.296,-1.1498,7.014;-2.8816,-.3939,6.3377;-3.1757,3.2453,8.5033;-3.9573,3.7071,9.1321;-2.817,4.01,7.7937;-2.3315,2.9771,9.1634;-3.706,2.0155,7.7708;-4.5251,2.3125,7.0894;-2.905,1.6084,7.1303;-4.2083,.9391,8.7279;-4.9843,1.3754,9.3879;-3.4103,.5938,9.4072;-4.8861,-.2626,8.103;-5.2446,-1.2178,8.8593;-5.5327,-.0028,7.2341;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263407621406</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">0.009711545081 0.001474498719 0.034644405862 0.008421260581</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">-0.116576776 -0.004238559 0.000067156 0.000124497 0.000197904 0.000345492 0.000700737 0.000992622 0.001095185 0.002064413 0.002742671 0.002812308 0.003475542 0.004381818 0.005113401 0.005521099 0.006356097 0.006488768 0.006911597 0.008129805 0.009971203 0.011012549 0.012267200 0.014180893 0.017749360 0.019274942 0.021399629 0.022906572 0.024812752 0.029273189 0.033074249 0.035612620 0.039237480 0.041598728 0.043291722 0.044982956 0.045953578 0.046467904 0.047670680 0.051105483 0.051654426 0.052270466 0.053401041 0.053681356 0.053845070 0.056598238 0.057457199 0.060244555 0.062470679 0.066398144 0.069934458 0.070384325 0.071783281 0.075625778 0.076660388 0.077176778 0.078339319 0.081111089 0.084268796 0.085849775 0.093005613 0.094177629 0.101470656 0.103015161 0.107975735 0.110506514 0.112573478 0.114372563 0.116523608 0.118155190 0.128106707 0.130334778 0.134295281 0.137518703 0.138164629 0.143272161 0.145674677 0.150205120 0.154679104 0.169090369 0.171118119 0.178379656 0.181749199 0.188381304 0.193268893 0.204378247 0.206778384 0.216489413 0.223398245 0.239014462 0.244460182 0.284187230 0.300584132 0.315155582 0.350725278 0.374407510 0.391153676 0.425320891 0.467661244 0.534174754 0.552680709 0.592716869 0.608963551 0.620507564 0.656064145 0.712663815 0.751857428 0.764137551 0.765946243 0.770714414 0.777651271 0.784574817 0.786829872 0.791822646 0.793951708 0.810078757 0.817073502 0.822308986 0.825953288 0.833677618 0.838588889 0.851359035 0.858088803 0.879700679 0.881755516 0.899296350 0.901618791 0.909122861 0.917845675 0.920582022 0.930058578 0.934968517 1.054815713 1.078440994 1.292867507</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="-4.28107375" y3="-1.65584078" z3="1.91452906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86763293" y3="-0.81465417" z3="2.33036064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5732697" y3="-1.7684564" z3="0.85701975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21154386" y3="-1.36551714" z3="1.93694284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.51403691" y3="-2.95467997" z3="2.68636634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.00720999" y3="-3.78219827" z3="2.16041637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.59014085" y3="-3.20255503" z3="2.67979664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.01080397" y3="-2.93189625" z3="4.13213189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.91295652" y3="-2.76438324" z3="4.14186876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.17813306" y3="-3.92316383" z3="4.58721839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68877381" y3="-1.8676922" z3="5.0111002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78037818" y3="-2.00836627" z3="4.9734166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.44782717" y3="-0.8577029" z3="4.63871021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.23856794" y3="-1.9969153" z3="6.43832518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.40134455" y3="-1.6154639" z3="8.14591693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.13508092" y3="-2.67665339" z3="7.98160215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96366281" y3="-1.60623033" z3="9.09723869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.12225927" y3="-0.78686783" z3="8.28468138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61677589" y3="-1.06607553" z3="9.22762191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39268079" y3="0.2791997" z3="8.38803682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13551988" y3="-0.96267001" z3="7.12895264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.63850525" y3="-0.7466337" z3="6.16655367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16394926" y3="-2.0263248" z3="7.08151863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.11878789" y3="-0.0902433" z3="7.2348967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.82367023" y3="-0.38697552" z3="6.43720773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.63247151" y3="-0.30326834" z3="8.19146195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84868834" y3="1.41040801" z3="7.12394883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2354409" y3="1.78505056" z3="7.96204931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79089212" y3="1.98491095" z3="7.12467852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31263041" y3="1.64672683" z3="6.18631124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.83673166" y3="-2.8786767" z3="7.17211107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.09119107" y3="-2.32387622" z3="8.11038998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.29250488" y3="-1.14721927" z3="7.01044534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8791979" y3="-0.39047669" z3="6.33482525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.176673" y3="3.24523041" z3="8.50851863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95967352" y3="3.70533568" z3="9.13691134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81750632" y3="4.01151407" z3="7.80088345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33318379" y3="2.9766757" z3="9.16952215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70472649" y3="2.01623748" z3="7.77294477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.52285982" y3="2.31392647" z3="7.09070434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.90226031" y3="1.61101119" z3="7.13308528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20779091" y3="0.93759585" z3="8.72721869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98522884" y3="1.37204291" z3="9.38679951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41060745" y3="0.59167089" z3="9.40712079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88366242" y3="-0.26357577" z3="8.09910322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.24221415" y3="-1.22039591" z3="8.85364649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52982417" y3="-0.00255046" z3="7.23024157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2811,-1.6558,1.9145;-4.8676,-.8147,2.3304;-4.5733,-1.7685,.857;-3.2115,-1.3655,1.9369;-4.514,-2.9547,2.6864;-4.0072,-3.7822,2.1604;-5.5901,-3.2026,2.6798;-4.0108,-2.9319,4.1321;-2.913,-2.7644,4.1419;-4.1781,-3.9232,4.5872;-4.6888,-1.8677,5.0111;-5.7804,-2.0084,4.9734;-4.4478,-.8577,4.6387;-4.2386,-1.9969,6.4383;-2.4013,-1.6155,8.1459;-2.1351,-2.6767,7.9816;-2.9637,-1.6062,9.0972;-1.1223,-.7869,8.2847;-.6168,-1.0661,9.2276;-1.3927,.2792,8.388;-.1355,-.9627,7.129;-.6385,-.7466,6.1666;.1639,-2.0263,7.0815;1.1188,-.0902,7.2349;1.8237,-.387,6.4372;1.6325,-.3033,8.1915;.8487,1.4104,7.1239;.2354,1.7851,7.962;1.7909,1.9849,7.1247;.3126,1.6467,6.1863;-4.8367,-2.8787,7.1721;-5.0912,-2.3239,8.1104;-3.2925,-1.1472,7.0104;-2.8792,-.3905,6.3348;-3.1767,3.2452,8.5085;-3.9597,3.7053,9.1369;-2.8175,4.0115,7.8009;-2.3332,2.9767,9.1695;-3.7047,2.0162,7.7729;-4.5229,2.3139,7.0907;-2.9023,1.611,7.1331;-4.2078,.9376,8.7272;-4.9852,1.372,9.3868;-3.4106,.5917,9.4071;-4.8837,-.2636,8.0991;-5.2422,-1.2204,8.8536;-5.5298,-.0026,7.2302;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263464099683</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">0.005726612968 0.000994706158 0.028124011247 0.008421614635</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">-0.116578823 -0.002497268 0.000067079 0.000150046 0.000218549 0.000350438 0.000701304 0.000993203 0.001095206 0.002068402 0.002751136 0.002813960 0.003476204 0.004391689 0.005114684 0.005522898 0.006397188 0.006611875 0.006912842 0.008129816 0.009976869 0.011046518 0.012267741 0.014202005 0.017778345 0.019289538 0.021404773 0.022906925 0.024811913 0.029273154 0.033074254 0.035612663 0.039237616 0.041605048 0.043303658 0.045084416 0.046111528 0.046510012 0.047670611 0.051105182 0.051655184 0.052270313 0.053403788 0.053698420 0.053854489 0.056602083 0.057459982 0.061031932 0.062674594 0.066420619 0.069972003 0.070383828 0.071849218 0.075628041 0.076806958 0.077260448 0.078338736 0.081121478 0.084281104 0.086065415 0.093015130 0.094203523 0.101525588 0.103919793 0.108188497 0.110506094 0.112610796 0.114843799 0.116736548 0.118204651 0.128330877 0.130364495 0.134634192 0.137674565 0.138192626 0.143268208 0.145675761 0.150189618 0.154678943 0.169140858 0.171126241 0.178404525 0.181768718 0.188382110 0.193268878 0.204376313 0.206781190 0.216477973 0.223409158 0.239143213 0.244735539 0.284267918 0.300610070 0.315250206 0.351270199 0.374620619 0.391158536 0.425374684 0.467682683 0.534213392 0.552680672 0.592788899 0.608964094 0.621676525 0.658643491 0.716549151 0.751857457 0.764164144 0.766214187 0.770714770 0.777653401 0.784632847 0.787796161 0.791822899 0.793952755 0.811167943 0.817090527 0.822310233 0.825953542 0.833943323 0.838698386 0.851360339 0.858096301 0.879707286 0.882524125 0.899316929 0.901621828 0.909349352 0.917845516 0.920672734 0.930244622 0.934971896 1.054858753 1.078442738 1.292866571</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="-4.28439659" y3="-1.67141814" z3="1.90641846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.86305363" y3="-0.82960971" z3="2.31938002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.58135656" y3="-1.78228739" z3="0.84961714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21947325" y3="-1.38826268" z3="1.92914134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.52804822" y3="-2.96331103" z3="2.68308927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.035334" y3="-3.80121512" z3="2.1581352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.61068714" y3="-3.19507959" z3="2.68339595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.02108949" y3="-2.94070104" z3="4.12671239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.92990377" y3="-2.77862795" z3="4.1347101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.2024076" y3="-3.92757503" z3="4.59144548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68395576" y3="-1.8664735" z3="5.00456013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.78384648" y3="-1.98869909" z3="4.97460133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.4376707" y3="-0.86102744" z3="4.63162928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.23237545" y3="-1.99499789" z3="6.43142651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39706726" y3="-1.61401308" z3="8.14131515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12903621" y3="-2.67434224" z3="7.97489921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96089549" y3="-1.60780448" z3="9.09181746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11937778" y3="-0.78390682" z3="8.28410498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6142914" y3="-1.06614356" z3="9.22613245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3911951" y3="0.28130891" z3="8.39135206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.13139572" y3="-0.95364901" z3="7.12876867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.63276321" y3="-0.73091742" z3="6.16722687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.1667397" y3="-2.01723372" z3="7.07504376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.12388188" y3="-0.08342139" z3="7.24167984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.82786078" y3="-0.37415568" z3="6.44127278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.63772606" y3="-0.30509475" z3="8.19603505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85570872" y3="1.41837738" z3="7.14356323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24578481" y3="1.78686815" z3="7.98639345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79856847" y3="1.99163358" z3="7.14614635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31723126" y3="1.66310597" z3="6.2097772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.83081527" y3="-2.87717392" z3="7.16402833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.08723201" y3="-2.32382147" z3="8.10274931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28756246" y3="-1.14507709" z3="7.00549884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87471167" y3="-0.38645791" z3="6.33148533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17694921" y3="3.24505297" z3="8.5135878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96155197" y3="3.70318113" z3="9.14147345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81696222" y3="4.01315957" z3="7.8083366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33458779" y3="2.97571684" z3="9.17567573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70265933" y3="2.01721759" z3="7.77432245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51965587" y3="2.31574308" z3="7.09110221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.89864555" y3="1.61386863" z3="7.13522158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20682385" y3="0.93639425" z3="8.72547646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98572917" y3="1.36907944" z3="9.38444195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41074616" y3="0.58960213" z3="9.40620275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.88084171" y3="-0.26405497" z3="8.09423061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.23984677" y3="-1.22217838" z3="8.84689133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52604389" y3="-0.00224087" z3="7.224836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2844,-1.6714,1.9064;-4.8631,-.8296,2.3194;-4.5814,-1.7823,.8496;-3.2195,-1.3883,1.9291;-4.528,-2.9633,2.6831;-4.0353,-3.8012,2.1581;-5.6107,-3.1951,2.6834;-4.0211,-2.9407,4.1267;-2.9299,-2.7786,4.1347;-4.2024,-3.9276,4.5914;-4.684,-1.8665,5.0046;-5.7838,-1.9887,4.9746;-4.4377,-.861,4.6316;-4.2324,-1.995,6.4314;-2.3971,-1.614,8.1413;-2.129,-2.6743,7.9749;-2.9609,-1.6078,9.0918;-1.1194,-.7839,8.2841;-.6143,-1.0661,9.2261;-1.3912,.2813,8.3914;-.1314,-.9536,7.1288;-.6328,-.7309,6.1672;.1667,-2.0172,7.075;1.1239,-.0834,7.2417;1.8279,-.3742,6.4413;1.6377,-.3051,8.196;.8557,1.4184,7.1436;.2458,1.7869,7.9864;1.7986,1.9916,7.1461;.3172,1.6631,6.2098;-4.8308,-2.8772,7.164;-5.0872,-2.3238,8.1027;-3.2876,-1.1451,7.0055;-2.8747,-.3865,6.3315;-3.1769,3.2451,8.5136;-3.9616,3.7032,9.1415;-2.817,4.0132,7.8083;-2.3346,2.9757,9.1757;-3.7027,2.0172,7.7743;-4.5197,2.3157,7.0911;-2.8986,1.6139,7.1352;-4.2068,.9364,8.7255;-4.9857,1.3691,9.3844;-3.4107,.5896,9.4062;-4.8808,-.2641,8.0942;-5.2398,-1.2222,8.8469;-5.526,-.0022,7.2248;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263476761833</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">0.005363876509 0.001006888907 0.033547244537 0.008420675746</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">-0.116578446 -0.002881402 0.000067038 0.000155265 0.000259836 0.000404782 0.000701766 0.000994798 0.001097164 0.002078033 0.002769720 0.002821084 0.003476320 0.004431900 0.005132378 0.005522776 0.006411150 0.006846510 0.006913051 0.008129916 0.009976963 0.011090144 0.012281049 0.014269870 0.017833981 0.019339770 0.021414430 0.022907019 0.024810805 0.029273305 0.033074262 0.035612673 0.039237598 0.041605494 0.043308979 0.045080244 0.046220983 0.046571207 0.047670602 0.051107527 0.051654318 0.052270159 0.053402795 0.053762549 0.053972096 0.056605758 0.057460293 0.061175706 0.062717726 0.066421545 0.069967136 0.070390066 0.071866162 0.075628106 0.076855264 0.077322857 0.078338265 0.081133984 0.084284552 0.086150069 0.093044181 0.094210918 0.101527137 0.104339089 0.108334511 0.110516159 0.112633039 0.115048119 0.116880552 0.118250162 0.128655528 0.130448030 0.135159268 0.138008337 0.138719473 0.143303323 0.145675022 0.150926107 0.154678796 0.169285322 0.171138013 0.178437935 0.181770261 0.188382503 0.193274488 0.204376781 0.206795004 0.216473373 0.223413122 0.239348676 0.244952788 0.284454914 0.300628737 0.315434354 0.351610573 0.374901946 0.391168001 0.425456290 0.467686871 0.534234819 0.552680778 0.592806719 0.608964093 0.622108226 0.659642441 0.718025825 0.751857592 0.764164777 0.766215122 0.770715362 0.777656879 0.784658041 0.789159458 0.791827492 0.793955036 0.812202377 0.817118015 0.822316810 0.825955684 0.834034859 0.838997636 0.851366973 0.858099020 0.879724982 0.884510935 0.899401717 0.901622808 0.909406921 0.917846254 0.920761084 0.930307590 0.934972215 1.054924388 1.078442711 1.292886276</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="-4.28710184" y3="-1.68124956" z3="1.90219281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.84825756" y3="-0.82271103" z3="2.31686972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59144113" y3="-1.79301187" z3="0.84738173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20996588" y3="-1.41916314" z3="1.91471805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.54801215" y3="-2.9677562" z3="2.6846031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.06888125" y3="-3.81621167" z3="2.16075982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.63239504" y3="-3.1848213" z3="2.68746335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.03628511" y3="-2.94977759" z3="4.12710703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.93432517" y3="-2.80937354" z3="4.12920183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.22398194" y3="-3.93274176" z3="4.58943119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.68309313" y3="-1.86184152" z3="5.00175848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7794224" y3="-1.97400674" z3="4.97044329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41098312" y3="-0.85798919" z3="4.61883991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.22946317" y3="-1.99319557" z3="6.42734132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.39379521" y3="-1.61305954" z3="8.13715817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.12344518" y3="-2.67259937" z3="7.96884597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9580983" y3="-1.60990955" z3="9.08732309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11781165" y3="-0.78075528" z3="8.28273074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61289232" y3="-1.06420855" z3="9.22482353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39194073" y3="0.28379661" z3="8.39232151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.12839853" y3="-0.9454752" z3="7.12772463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.62844773" y3="-0.71795898" z3="6.16643588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.16985531" y3="-2.00898122" z3="7.06921763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1269825" y3="-0.0763532" z3="7.2464395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.83087526" y3="-0.36186728" z3="6.44377724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6410386" y3="-0.30482516" z3="8.19922911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85909942" y3="1.4263016" z3="7.15919409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25109321" y3="1.78956252" z3="8.00608556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80238125" y3="1.99889652" z3="7.16350775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31856076" y3="1.67769677" z3="6.22805813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.82574012" y3="-2.87804378" z3="7.15892065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0836796" y3="-2.32499308" z3="8.09794518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.28448251" y3="-1.14369323" z3="7.00175094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.87217929" y3="-0.38401925" z3="6.32872777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17713857" y3="3.24365011" z3="8.51685564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96242244" y3="3.70045364" z3="9.14476574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81681634" y3="4.01300007" z3="7.81319645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33525518" y3="2.9734262" z3="9.17923331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70175427" y3="2.01689445" z3="7.77527005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51823946" y3="2.31613096" z3="7.09171627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.89701858" y3="1.6147743" z3="7.1363809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20632017" y3="0.93466305" z3="8.72453772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98595319" y3="1.36627543" z3="9.38330823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41072452" y3="0.58728683" z3="9.40555024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87935576" y3="-0.26517962" z3="8.09138431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.23753741" y3="-1.22488746" z3="8.84262905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52431438" y3="-0.0028113" z3="7.2221952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2871,-1.6812,1.9022;-4.8483,-.8227,2.3169;-4.5914,-1.793,.8474;-3.21,-1.4192,1.9147;-4.548,-2.9678,2.6846;-4.0689,-3.8162,2.1608;-5.6324,-3.1848,2.6875;-4.0363,-2.9498,4.1271;-2.9343,-2.8094,4.1292;-4.224,-3.9327,4.5894;-4.6831,-1.8618,5.0018;-5.7794,-1.974,4.9704;-4.411,-.858,4.6188;-4.2295,-1.9932,6.4273;-2.3938,-1.6131,8.1372;-2.1234,-2.6726,7.9688;-2.9581,-1.6099,9.0873;-1.1178,-.7808,8.2827;-.6129,-1.0642,9.2248;-1.3919,.2838,8.3923;-.1284,-.9455,7.1277;-.6284,-.718,6.1664;.1699,-2.009,7.0692;1.127,-.0764,7.2464;1.8309,-.3619,6.4438;1.641,-.3048,8.1992;.8591,1.4263,7.1592;.2511,1.7896,8.0061;1.8024,1.9989,7.1635;.3186,1.6777,6.2281;-4.8257,-2.878,7.1589;-5.0837,-2.325,8.0979;-3.2845,-1.1437,7.0018;-2.8722,-.384,6.3287;-3.1771,3.2437,8.5169;-3.9624,3.7005,9.1448;-2.8168,4.013,7.8132;-2.3353,2.9734,9.1792;-3.7018,2.0169,7.7753;-4.5182,2.3161,7.0917;-2.897,1.6148,7.1364;-4.2063,.9347,8.7245;-4.986,1.3663,9.3833;-3.4107,.5873,9.4056;-4.8794,-.2652,8.0914;-5.2375,-1.2249,8.8426;-5.5243,-.0028,7.2222;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263468042894</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">0.008379469321 0.001281807146 0.031166152284 0.008421911084</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">-0.116578388 -0.003771340 0.000067333 0.000164052 0.000274496 0.000429376 0.000701794 0.000995953 0.001101384 0.002081372 0.002777029 0.002834281 0.003478062 0.004461870 0.005237885 0.005539171 0.006412759 0.006911869 0.006964627 0.008129618 0.009993633 0.011112431 0.012296044 0.014358086 0.017900021 0.019416649 0.021426524 0.022906917 0.024809290 0.029274071 0.033074363 0.035612751 0.039238002 0.041605056 0.043308887 0.045100329 0.046251807 0.046596269 0.047670913 0.051111015 0.051655447 0.052270499 0.053403032 0.053783964 0.054214781 0.056688871 0.057460544 0.061180542 0.062722008 0.066420728 0.069977298 0.070398375 0.071870963 0.075628060 0.076874009 0.077354419 0.078337825 0.081147219 0.084284784 0.086208586 0.093117161 0.094216819 0.101534367 0.104419568 0.108397033 0.110525355 0.112649735 0.115104566 0.116931075 0.118275587 0.128941772 0.130575433 0.135482869 0.138057715 0.140108332 0.143470562 0.145685449 0.153798211 0.154681152 0.169624234 0.171160128 0.178494628 0.181892281 0.188400851 0.193312820 0.204374274 0.206836153 0.216572078 0.223447231 0.239938579 0.245278675 0.284888206 0.300657508 0.315963673 0.351806988 0.375329146 0.391180211 0.425496045 0.467724090 0.534258954 0.552681201 0.592825533 0.608964324 0.622390420 0.660180415 0.718552626 0.751857712 0.764169554 0.766258299 0.770718347 0.777671218 0.784674720 0.791135144 0.791884198 0.793961419 0.812917692 0.817138083 0.822341192 0.825957372 0.834053888 0.840185990 0.851374751 0.858098970 0.879738313 0.888817410 0.899652892 0.901636253 0.909405507 0.917856113 0.920880506 0.930325825 0.934975348 1.054982781 1.078445549 1.292920246</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="-4.28849267" y3="-1.69560513" z3="1.89365473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.83606053" y3="-0.83072809" z3="2.30742423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.59976148" y3="-1.80538033" z3="0.84071091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21287155" y3="-1.44637293" z3="1.90293322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.56616253" y3="-2.97570074" z3="2.6810313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.1000474" y3="-3.82840502" z3="2.15919965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.65442696" y3="-3.1769803" z3="2.68988365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.04720675" y3="-2.95758297" z3="4.12057648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.95276538" y3="-2.82367652" z3="4.12132162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.25118676" y3="-3.93702348" z3="4.59224977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67548094" y3="-1.86097995" z3="4.9955951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77866591" y3="-1.95557987" z3="4.97110608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.41164347" y3="-0.86636373" z3="4.61786593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.22176181" y3="-1.99313428" z3="6.42160604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38905265" y3="-1.61158708" z3="8.13350845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.1164464" y3="-2.67017003" z3="7.96336526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95488795" y3="-1.61140181" z3="9.08283571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11495365" y3="-0.77715626" z3="8.28244176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.61044718" y3="-1.06245189" z3="9.22385183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39097739" y3="0.28637718" z3="8.39479832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.12421149" y3="-0.93640128" z3="7.12806997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.62257893" y3="-0.70297434" z3="6.16753794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17308089" y3="-1.99968109" z3="7.06402343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13179072" y3="-0.06903298" z3="7.25364971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.83534717" y3="-0.34861824" z3="6.44885998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64556678" y3="-0.30546603" z3="8.20451442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86509908" y3="1.4343561" z3="7.17839503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25862571" y3="1.79124814" z3="8.02891549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80891392" y3="2.0062759" z3="7.18606676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32350784" y3="1.69347549" z3="6.25008984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.81866276" y3="-2.87810926" z3="7.1519525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.07921126" y3="-2.32537065" z3="8.09141058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2793934" y3="-1.14204359" z3="6.99788643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86751627" y3="-0.38130586" z3="6.32584227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17670699" y3="3.24304707" z3="8.52011628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96288041" y3="3.69850967" z3="9.14791738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81584875" y3="4.0137141" z3="7.81816144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33546267" y3="2.97204507" z3="9.18295553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.70003733" y3="2.01728324" z3="7.77582603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51586132" y3="2.31732734" z3="7.09187925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.89442256" y3="1.61653437" z3="7.13713674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20526587" y3="0.93317051" z3="8.72266796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98636732" y3="1.36311558" z3="9.38089763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41051145" y3="0.58553237" z3="9.40448692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87596669" y3="-0.26663545" z3="8.08660164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.23481139" y3="-1.22727752" z3="8.83641006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.52039995" y3="-0.00347815" z3="7.21712056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2885,-1.6956,1.8937;-4.8361,-.8307,2.3074;-4.5998,-1.8054,.8407;-3.2129,-1.4464,1.9029;-4.5662,-2.9757,2.681;-4.1,-3.8284,2.1592;-5.6544,-3.177,2.6899;-4.0472,-2.9576,4.1206;-2.9528,-2.8237,4.1213;-4.2512,-3.937,4.5922;-4.6755,-1.861,4.9956;-5.7787,-1.9556,4.9711;-4.4116,-.8664,4.6179;-4.2218,-1.9931,6.4216;-2.3891,-1.6116,8.1335;-2.1164,-2.6702,7.9634;-2.9549,-1.6114,9.0828;-1.115,-.7772,8.2824;-.6104,-1.0625,9.2239;-1.391,.2864,8.3948;-.1242,-.9364,7.1281;-.6226,-.703,6.1675;.1731,-1.9997,7.064;1.1318,-.069,7.2536;1.8353,-.3486,6.4489;1.6456,-.3055,8.2045;.8651,1.4344,7.1784;.2586,1.7912,8.0289;1.8089,2.0063,7.1861;.3235,1.6935,6.2501;-4.8187,-2.8781,7.152;-5.0792,-2.3254,8.0914;-3.2794,-1.142,6.9979;-2.8675,-.3813,6.3258;-3.1767,3.243,8.5201;-3.9629,3.6985,9.1479;-2.8158,4.0137,7.8182;-2.3355,2.972,9.183;-3.7,2.0173,7.7758;-4.5159,2.3173,7.0919;-2.8944,1.6165,7.1371;-4.2053,.9332,8.7227;-4.9864,1.3631,9.3809;-3.4105,.5855,9.4045;-4.876,-.2666,8.0866;-5.2348,-1.2273,8.8364;-5.5204,-.0035,7.2171;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263474638881</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">0.008307513010 0.001438933911 0.030241118355 0.008422250906</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">-0.116580568 -0.004762471 0.000067493 0.000163320 0.000274170 0.000437393 0.000703172 0.000996244 0.001102485 0.002081398 0.002776813 0.002835894 0.003481866 0.004465222 0.005323760 0.005557451 0.006413905 0.006928896 0.006998604 0.008129407 0.010050031 0.011113058 0.012296474 0.014380147 0.017922297 0.019446457 0.021428368 0.022906981 0.024809481 0.029274994 0.033074408 0.035612993 0.039238195 0.041607412 0.043308919 0.045195491 0.046251397 0.046593718 0.047679079 0.051111333 0.051657705 0.052271083 0.053402787 0.053790922 0.054335121 0.056911134 0.057463169 0.061179466 0.062721382 0.066420263 0.070015397 0.070422402 0.071986905 0.075629424 0.076875683 0.077347735 0.078339267 0.081145792 0.084285176 0.086237260 0.093212784 0.094226739 0.101569010 0.104416337 0.108429211 0.110542696 0.112656298 0.115101167 0.116935542 0.118285055 0.129088400 0.130662951 0.135630436 0.138064887 0.141223702 0.143739111 0.145700554 0.154677727 0.158172526 0.170560457 0.171360257 0.178616562 0.182425799 0.188479210 0.193468433 0.204417318 0.207034327 0.216548205 0.223442695 0.240111371 0.245414743 0.285355129 0.300674989 0.316402157 0.351828135 0.375618535 0.391188978 0.425497551 0.468026338 0.534512033 0.552682657 0.592828505 0.608967211 0.622442459 0.660444161 0.718684216 0.751857736 0.764171713 0.766259859 0.770722504 0.777683299 0.784689686 0.791774924 0.793440400 0.793990721 0.813825010 0.817172023 0.822375886 0.825958798 0.834146152 0.842967648 0.851412192 0.858098947 0.879752158 0.893947820 0.900581759 0.901888495 0.909547118 0.917876860 0.920958180 0.930402934 0.935013292 1.055134496 1.078454510 1.292993211</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="-4.29659928" y3="-1.70829541" z3="1.88697451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.83612202" y3="-0.83956276" z3="2.29592346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60527445" y3="-1.81744889" z3="0.83444715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21879166" y3="-1.47027993" z3="1.8956859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.58352077" y3="-2.98002626" z3="2.68103541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.13028852" y3="-3.84479344" z3="2.16018166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.67145935" y3="-3.17039034" z3="2.69195175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.06482896" y3="-2.96357441" z3="4.12071959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.95997594" y3="-2.84904611" z3="4.11258317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.27211349" y3="-3.93706429" z3="4.59262678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67974283" y3="-1.85725492" z3="4.99326508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77596788" y3="-1.94596891" z3="4.9692597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.38464521" y3="-0.86130678" z3="4.6014082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.21970368" y3="-1.99127591" z3="6.41695222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38555564" y3="-1.61071621" z3="8.12888015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.11039927" y3="-2.66846229" z3="7.95739092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95229064" y3="-1.61336139" z3="9.0776404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11292922" y3="-0.77427334" z3="8.28188724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60875755" y3="-1.06242455" z3="9.22275835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39065982" y3="0.28835855" z3="8.3983542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.12063527" y3="-0.92694767" z3="7.12787166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.61754836" y3="-0.68682671" z3="6.16815743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17580792" y3="-1.99012847" z3="7.05740234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13615239" y3="-0.06167429" z3="7.26045174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.83905573" y3="-0.33501571" z3="6.45290429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65023756" y3="-0.30670052" z3="8.20902775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8709401" y3="1.44266787" z3="7.19825017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.26700449" y3="1.79316385" z3="8.05310531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81522827" y3="2.01349642" z3="7.20836043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32743497" y3="1.71011759" z3="6.27346941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.81282645" y3="-2.87925868" z3="7.14743417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.07459451" y3="-2.32666462" z3="8.08683059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27574545" y3="-1.14135193" z3="6.99285725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86435861" y3="-0.3795001" z3="6.32175418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17580958" y3="3.24204878" z3="8.52311374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96288274" y3="3.69623394" z3="9.1507621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81430241" y3="4.01403793" z3="7.8229162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33528812" y3="2.97022811" z3="9.18654209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.69789505" y3="2.01733987" z3="7.7761045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51297511" y3="2.3183066" z3="7.09167269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.89139351" y3="1.6177794" z3="7.13778057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20402717" y3="0.93172635" z3="8.72066478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98629131" y3="1.36044718" z3="9.37822505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41023462" y3="0.58348822" z3="9.40327729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87370925" y3="-0.26728944" z3="8.08263977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.23188303" y3="-1.22924413" z3="8.83114637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51731874" y3="-0.00397494" z3="7.21270412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2966,-1.7083,1.887;-4.8361,-.8396,2.2959;-4.6053,-1.8174,.8344;-3.2188,-1.4703,1.8957;-4.5835,-2.98,2.681;-4.1303,-3.8448,2.1602;-5.6715,-3.1704,2.692;-4.0648,-2.9636,4.1207;-2.96,-2.849,4.1126;-4.2721,-3.9371,4.5926;-4.6797,-1.8573,4.9933;-5.776,-1.946,4.9693;-4.3846,-.8613,4.6014;-4.2197,-1.9913,6.417;-2.3856,-1.6107,8.1289;-2.1104,-2.6685,7.9574;-2.9523,-1.6134,9.0776;-1.1129,-.7743,8.2819;-.6088,-1.0624,9.2228;-1.3907,.2884,8.3984;-.1206,-.9269,7.1279;-.6175,-.6868,6.1682;.1758,-1.9901,7.0574;1.1362,-.0617,7.2605;1.8391,-.335,6.4529;1.6502,-.3067,8.209;.8709,1.4427,7.1983;.267,1.7932,8.0531;1.8152,2.0135,7.2084;.3274,1.7101,6.2735;-4.8128,-2.8793,7.1474;-5.0746,-2.3267,8.0868;-3.2757,-1.1414,6.9929;-2.8644,-.3795,6.3218;-3.1758,3.242,8.5231;-3.9629,3.6962,9.1508;-2.8143,4.014,7.8229;-2.3353,2.9702,9.1865;-3.6979,2.0173,7.7761;-4.513,2.3183,7.0917;-2.8914,1.6178,7.1378;-4.204,.9317,8.7207;-4.9863,1.3604,9.3782;-3.4102,.5835,9.4033;-4.8737,-.2673,8.0826;-5.2319,-1.2292,8.8311;-5.5173,-.004,7.2127;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263453332144</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">0.009062375314 0.001748931080 0.032205948997 0.008421489295</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">-0.116582391 -0.006760144 0.000067470 0.000163228 0.000293363 0.000559589 0.000708022 0.000999608 0.001108743 0.002097233 0.002784056 0.002860271 0.003482116 0.004473255 0.005327448 0.005555665 0.006417050 0.006928578 0.007796054 0.008130097 0.010124738 0.011204214 0.012299026 0.014379720 0.017919455 0.019443667 0.021429004 0.022906947 0.024809020 0.029275310 0.033074369 0.035613038 0.039238140 0.041606318 0.043308888 0.045404531 0.046273069 0.046738844 0.047721116 0.051112241 0.051657001 0.052270824 0.053401969 0.053792586 0.054342408 0.057133294 0.057482212 0.061178917 0.062731347 0.066421272 0.070061868 0.070458184 0.072344761 0.075634783 0.076883491 0.077497779 0.078344260 0.081148114 0.084293641 0.086249407 0.093286979 0.094236764 0.101602183 0.104420449 0.108446347 0.110547758 0.112659762 0.115110586 0.116935662 0.118286770 0.129100167 0.130664577 0.135835450 0.138067685 0.142042163 0.144103627 0.145708097 0.154678174 0.161487188 0.170982395 0.173167765 0.178808270 0.184017945 0.188719880 0.193903909 0.204685067 0.207857090 0.216697218 0.223711121 0.240076792 0.245436955 0.285730559 0.300694958 0.316690093 0.351830737 0.375701328 0.391193384 0.425625166 0.469113152 0.535415465 0.552684917 0.592930534 0.608971705 0.622441011 0.660585568 0.718689898 0.751857773 0.764180126 0.766497697 0.770723770 0.777683702 0.784704764 0.791801955 0.793952906 0.795565801 0.815150808 0.817256143 0.822398522 0.825959275 0.834277968 0.846904595 0.851573720 0.858099033 0.879763151 0.897126493 0.901374229 0.905179140 0.910279801 0.917916592 0.921020556 0.930931479 0.935437897 1.055547530 1.078470779 1.293096982</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="-4.29667309" y3="-1.71885193" z3="1.88275701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.81561641" y3="-0.82954091" z3="2.29581748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61927399" y3="-1.82867349" z3="0.83195903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20867267" y3="-1.50248588" z3="1.88040847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.60130175" y3="-2.9872104" z3="2.67924921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.16068291" y3="-3.8553007" z3="2.15922668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.69661254" y3="-3.15864805" z3="2.6973659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.07070056" y3="-2.97464659" z3="4.11534064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.97153971" y3="-2.87017511" z3="4.10905687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.29855551" y3="-3.94683052" z3="4.59421154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66621119" y3="-1.85500461" z3="4.98664964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77626975" y3="-1.91909362" z3="4.96917985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.37803686" y3="-0.86872092" z3="4.60125819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.21180567" y3="-1.99135856" z3="6.41175842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.38154571" y3="-1.61012914" z3="8.12593124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.10462159" y3="-2.66706764" z3="7.95244895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94957361" y3="-1.61570572" z3="9.07392768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.11101317" y3="-0.77155443" z3="8.28155194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60675633" y3="-1.06140056" z3="9.22196074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39158226" y3="0.29020203" z3="8.40089825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.11800342" y3="-0.91856507" z3="7.12742457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.61402643" y3="-0.67342661" z3="6.16845005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.17874967" y3="-1.98139634" z3="7.05153942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13866572" y3="-0.0542232" z3="7.26553123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.84153419" y3="-0.32236721" z3="6.45600545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65294002" y3="-0.30566113" z3="8.2123709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8735045" y3="1.4505344" z3="7.2137364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27087812" y3="1.79578654" z3="8.07188194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81811789" y3="2.02080601" z3="7.22616885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32865541" y3="1.72432288" z3="6.29148708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.80788827" y3="-2.878836" z3="7.13967593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0713583" y3="-2.32785429" z3="8.0804323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.27129635" y3="-1.13996003" z3="6.99034142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.86052242" y3="-0.37742391" z3="6.31979949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17539799" y3="3.2404412" z3="8.52467092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96289145" y3="3.69375744" z3="9.15235709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81366388" y3="4.01324198" z3="7.82554714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33518316" y3="2.96794777" z3="9.18823514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.69679259" y3="2.01655139" z3="7.77607255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.51138647" y3="2.3180492" z3="7.09128161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.88975716" y3="1.61779075" z3="7.13798156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20339726" y3="0.92992545" z3="8.71920392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98655046" y3="1.35779624" z3="9.37626752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41011567" y3="0.58153158" z3="9.40235973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.87111552" y3="-0.26930495" z3="8.07927531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22924832" y3="-1.23245363" z3="8.82661215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.51488919" y3="-0.00547644" z3="7.20968441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2967,-1.7189,1.8828;-4.8156,-.8295,2.2958;-4.6193,-1.8287,.832;-3.2087,-1.5025,1.8804;-4.6013,-2.9872,2.6792;-4.1607,-3.8553,2.1592;-5.6966,-3.1586,2.6974;-4.0707,-2.9746,4.1153;-2.9715,-2.8702,4.1091;-4.2986,-3.9468,4.5942;-4.6662,-1.855,4.9866;-5.7763,-1.9191,4.9692;-4.378,-.8687,4.6013;-4.2118,-1.9914,6.4118;-2.3815,-1.6101,8.1259;-2.1046,-2.6671,7.9524;-2.9496,-1.6157,9.0739;-1.111,-.7716,8.2816;-.6068,-1.0614,9.222;-1.3916,.2902,8.4009;-.118,-.9186,7.1274;-.614,-.6734,6.1685;.1787,-1.9814,7.0515;1.1387,-.0542,7.2655;1.8415,-.3224,6.456;1.6529,-.3057,8.2124;.8735,1.4505,7.2137;.2709,1.7958,8.0719;1.8181,2.0208,7.2262;.3287,1.7243,6.2915;-4.8079,-2.8788,7.1397;-5.0714,-2.3279,8.0804;-3.2713,-1.14,6.9903;-2.8605,-.3774,6.3198;-3.1754,3.2404,8.5247;-3.9629,3.6938,9.1524;-2.8137,4.0132,7.8255;-2.3352,2.9679,9.1882;-3.6968,2.0166,7.7761;-4.5114,2.318,7.0913;-2.8898,1.6178,7.138;-4.2034,.9299,8.7192;-4.9866,1.3578,9.3763;-3.4101,.5815,9.4024;-4.8711,-.2693,8.0793;-5.2292,-1.2325,8.8266;-5.5149,-.0055,7.2097;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263441107906</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">0.008304040187 0.001907254683 0.032915574855 0.008421412830</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">-0.116582879 -0.006598831 0.000068263 0.000167067 0.000301674 0.000663467 0.000716248 0.001001484 0.001119309 0.002110565 0.002788640 0.002900819 0.003482281 0.004496236 0.005345782 0.005578822 0.006418318 0.006935567 0.008127871 0.008583751 0.010150808 0.011380920 0.012311908 0.014412015 0.017939378 0.019473818 0.021431295 0.022907140 0.024813053 0.029275263 0.033074338 0.035613035 0.039238475 0.041609071 0.043308455 0.045559944 0.046319802 0.047319228 0.047959536 0.051116051 0.051657755 0.052270816 0.053403291 0.053792942 0.054341396 0.057169490 0.057491791 0.061204509 0.062748303 0.066428570 0.070133740 0.070511702 0.072737243 0.075638808 0.076918284 0.078024987 0.078359004 0.081146815 0.084303797 0.086261633 0.093317868 0.094239614 0.101609353 0.104422104 0.108455900 0.110545203 0.112661198 0.115123480 0.116943499 0.118286810 0.129140418 0.130734037 0.136334424 0.138073502 0.142841640 0.144850645 0.145706519 0.154678362 0.162457045 0.171009432 0.174950623 0.179063444 0.185359048 0.188984251 0.194453917 0.205059729 0.209318785 0.217992062 0.225293575 0.240636566 0.245448160 0.285873309 0.300710530 0.316696403 0.351841012 0.375698275 0.391196539 0.425870852 0.470800428 0.537277359 0.552688516 0.593314391 0.608977414 0.622542896 0.660667987 0.718716943 0.751857850 0.764237544 0.768127352 0.770724239 0.777692674 0.784725111 0.791815399 0.793961085 0.796815651 0.816598836 0.817900944 0.822414078 0.825959884 0.834273354 0.850377695 0.853835500 0.858101893 0.879775425 0.897892236 0.901462210 0.908101920 0.912291071 0.917952867 0.921020764 0.931949891 0.938187231 1.056622667 1.078476238 1.293199920</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="-4.29942513" y3="-1.7310606" z3="1.8738824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.81101494" y3="-0.8474265" z3="2.28282201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.62505485" y3="-1.84016918" z3="0.82528535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21755616" y3="-1.52199931" z3="1.87133385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.62044273" y3="-2.9904752" z3="2.67925366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.19359848" y3="-3.87020375" z3="2.16256544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.71276652" y3="-3.15142685" z3="2.69753333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.09159399" y3="-2.97893485" z3="4.11463656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.98789602" y3="-2.88980404" z3="4.10096945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.32010622" y3="-3.94374083" z3="4.5933091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.67209327" y3="-1.85239373" z3="4.98458749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76826216" y3="-1.91638917" z3="4.96617973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.36316839" y3="-0.86758705" z3="4.58946901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.20838437" y3="-1.98984261" z3="6.40694424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37717889" y3="-1.60935336" z3="8.12184433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09754233" y3="-2.66526673" z3="7.94650918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9463704" y3="-1.61811011" z3="9.0691067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10815691" y3="-0.76877824" z3="8.2818343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60390512" y3="-1.06168969" z3="9.22106471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39020827" y3="0.29179617" z3="8.40558425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.11395487" y3="-0.90890767" z3="7.12800891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.60873459" y3="-0.65697755" z3="6.1703424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18191855" y3="-1.97132786" z3="7.04543057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14336779" y3="-0.04644416" z3="7.27324267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.84570585" y3="-0.30820426" z3="6.46144492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65756454" y3="-0.30618209" z3="8.21778761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87948581" y3="1.45883735" z3="7.23406116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27831509" y3="1.79721766" z3="8.09576157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8245902" y3="2.02843355" z3="7.25012216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33368752" y3="1.74061403" z3="6.31489397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.80090676" y3="-2.87997209" z3="7.13500872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.06650321" y3="-2.32830716" z3="8.07488475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26653103" y3="-1.13924433" z3="6.98548258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85540422" y3="-0.37508976" z3="6.31675007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17416708" y3="3.23956189" z3="8.52695251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96247033" y3="3.69179243" z3="9.15444435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81182606" y3="4.01343556" z3="7.82930107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33460009" y3="2.9663205" z3="9.19099344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6943925" y3="2.01652857" z3="7.77598379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.50821949" y3="2.31873638" z3="7.09062177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.88642467" y3="1.61881231" z3="7.13838578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20190913" y3="0.928457" z3="8.71698086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98656297" y3="1.35497561" z3="9.37321927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40969208" y3="0.57976272" z3="9.40115526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86809019" y3="-0.27026077" z3="8.07469019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22634968" y3="-1.2343082" z3="8.82046362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.5106553" y3="-0.00606671" z3="7.20422276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2994,-1.7311,1.8739;-4.811,-.8474,2.2828;-4.6251,-1.8402,.8253;-3.2176,-1.522,1.8713;-4.6204,-2.9905,2.6793;-4.1936,-3.8702,2.1626;-5.7128,-3.1514,2.6975;-4.0916,-2.9789,4.1146;-2.9879,-2.8898,4.101;-4.3201,-3.9437,4.5933;-4.6721,-1.8524,4.9846;-5.7683,-1.9164,4.9662;-4.3632,-.8676,4.5895;-4.2084,-1.9898,6.4069;-2.3772,-1.6094,8.1218;-2.0975,-2.6653,7.9465;-2.9464,-1.6181,9.0691;-1.1082,-.7688,8.2818;-.6039,-1.0617,9.2211;-1.3902,.2918,8.4056;-.114,-.9089,7.128;-.6087,-.657,6.1703;.1819,-1.9713,7.0454;1.1434,-.0464,7.2732;1.8457,-.3082,6.4614;1.6576,-.3062,8.2178;.8795,1.4588,7.2341;.2783,1.7972,8.0958;1.8246,2.0284,7.2501;.3337,1.7406,6.3149;-4.8009,-2.88,7.135;-5.0665,-2.3283,8.0749;-3.2665,-1.1392,6.9855;-2.8554,-.3751,6.3168;-3.1742,3.2396,8.527;-3.9625,3.6918,9.1544;-2.8118,4.0134,7.8293;-2.3346,2.9663,9.191;-3.6944,2.0165,7.776;-4.5082,2.3187,7.0906;-2.8864,1.6188,7.1384;-4.2019,.9285,8.717;-4.9866,1.355,9.3732;-3.4097,.5798,9.4012;-4.8681,-.2703,8.0747;-5.2263,-1.2343,8.8205;-5.5107,-.0061,7.2042;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263496262114</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">0.008254752766 0.001535312856 0.032947263120 0.008421355575</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">-0.116582882 -0.004744914 0.000068525 0.000166663 0.000306989 0.000690949 0.000744413 0.001002628 0.001122130 0.002111746 0.002789870 0.002927098 0.003484132 0.004510090 0.005399365 0.005658232 0.006418261 0.006953578 0.008127573 0.008731307 0.010150385 0.011384105 0.012312969 0.014430043 0.017952106 0.019495248 0.021430354 0.022908189 0.024843294 0.029275597 0.033074321 0.035613070 0.039238823 0.041612565 0.043308465 0.045589394 0.046338249 0.047555828 0.048749652 0.051126759 0.051665822 0.052272878 0.053407483 0.053792713 0.054339906 0.057170944 0.057491037 0.061300473 0.062755048 0.066437996 0.070196592 0.070580251 0.072776341 0.075638388 0.076953327 0.078339261 0.078545982 0.081220313 0.084304023 0.086320926 0.093326284 0.094239606 0.101609189 0.104464986 0.108455186 0.110565729 0.112663692 0.115123991 0.116958816 0.118292829 0.129339244 0.131076318 0.137240163 0.138106512 0.143374046 0.145692658 0.146251519 0.154678171 0.162645714 0.171011383 0.175779423 0.179357799 0.185759544 0.189060516 0.194611677 0.205172302 0.209880612 0.218799916 0.226739826 0.241264915 0.245441565 0.285942974 0.300733708 0.316695423 0.351874527 0.375699190 0.391201529 0.425943313 0.471770109 0.538662848 0.552692093 0.593626981 0.608981241 0.622608878 0.660744969 0.718879409 0.751858263 0.764274766 0.770688216 0.771159503 0.777745309 0.784738667 0.791830700 0.793965277 0.797498016 0.816858616 0.818857731 0.822422893 0.825960258 0.834272869 0.850776936 0.858047240 0.859361306 0.879779119 0.898247051 0.901539231 0.909101834 0.913001732 0.917953056 0.921050401 0.932239848 0.942388130 1.057973681 1.078476317 1.293237465</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="-4.30832285" y3="-1.74462981" z3="1.87042755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.80355183" y3="-0.84236541" z3="2.27805351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63173783" y3="-1.84884833" z3="0.8225888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21707519" y3="-1.55494657" z3="1.8637826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.63629815" y3="-2.99717401" z3="2.67687876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2214378" y3="-3.87926333" z3="2.15922228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.73386918" y3="-3.14194783" z3="2.7017028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.10024314" y3="-2.98833779" z3="4.11085539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.9946658" y3="-2.9156617" z3="4.09454313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.34946317" y3="-3.95070261" z3="4.59798761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66220743" y3="-1.85029611" z3="4.9784852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.77314115" y3="-1.88761183" z3="4.96729421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.34436717" y3="-0.87163972" z3="4.58150794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.20217633" y3="-1.98952053" z3="6.40163614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.37320398" y3="-1.60914371" z3="8.11804068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.09125711" y3="-2.66417114" z3="7.94084846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94372862" y3="-1.62112058" z3="9.06448952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10609275" y3="-0.76655681" z3="8.28187971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.6019258" y3="-1.0624649" z3="9.22047585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39047781" y3="0.29302826" z3="8.40996955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.11076986" y3="-0.89976775" z3="7.12805662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.60466759" y3="-0.64199367" z3="6.1713132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18534742" y3="-1.96176482" z3="7.03932999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14645263" y3="-0.03830927" z3="7.27955772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.84904055" y3="-0.29432247" z3="6.46591241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66063251" y3="-0.30472665" z3="8.22233674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88244939" y3="1.46724703" z3="7.25115897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28157895" y3="1.79963305" z3="8.11553764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82753382" y3="2.03664032" z3="7.27069465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33620307" y3="1.75549599" z3="6.33416897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.79511454" y3="-2.88049997" z3="7.12818732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.06233937" y3="-2.32989279" z3="8.0692157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.26221214" y3="-1.13835547" z3="6.98188532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.85180501" y3="-0.37387447" z3="6.31357028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17321192" y3="3.23803378" z3="8.5283618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96213973" y3="3.6893141" z3="9.15576442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81060501" y3="4.012834" z3="7.83186572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.334018" y3="2.96437487" z3="9.19273654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.69243373" y3="2.01569432" z3="7.77560777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.50563526" y3="2.31845954" z3="7.08973603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.88377788" y3="1.6188042" z3="7.13839025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.20073315" y3="0.92653493" z3="8.71490525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98644004" y3="1.3521362" z3="9.37041056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40932855" y3="0.57750446" z3="9.39987343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86529657" y3="-0.27194205" z3="8.07060761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22339499" y3="-1.23730299" z3="8.81527575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50755596" y3="-0.00724265" z3="7.20022147">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3083,-1.7446,1.8704;-4.8036,-.8424,2.2781;-4.6317,-1.8488,.8226;-3.2171,-1.5549,1.8638;-4.6363,-2.9972,2.6769;-4.2214,-3.8793,2.1592;-5.7339,-3.1419,2.7017;-4.1002,-2.9883,4.1109;-2.9947,-2.9157,4.0945;-4.3495,-3.9507,4.598;-4.6622,-1.8503,4.9785;-5.7731,-1.8876,4.9673;-4.3444,-.8716,4.5815;-4.2022,-1.9895,6.4016;-2.3732,-1.6091,8.118;-2.0913,-2.6642,7.9408;-2.9437,-1.6211,9.0645;-1.1061,-.7666,8.2819;-.6019,-1.0625,9.2205;-1.3905,.293,8.41;-.1108,-.8998,7.1281;-.6047,-.642,6.1713;.1853,-1.9618,7.0393;1.1465,-.0383,7.2796;1.849,-.2943,6.4659;1.6606,-.3047,8.2223;.8824,1.4672,7.2512;.2816,1.7996,8.1155;1.8275,2.0366,7.2707;.3362,1.7555,6.3342;-4.7951,-2.8805,7.1282;-5.0623,-2.3299,8.0692;-3.2622,-1.1384,6.9819;-2.8518,-.3739,6.3136;-3.1732,3.238,8.5284;-3.9621,3.6893,9.1558;-2.8106,4.0128,7.8319;-2.334,2.9644,9.1927;-3.6924,2.0157,7.7756;-4.5056,2.3185,7.0897;-2.8838,1.6188,7.1384;-4.2007,.9265,8.7149;-4.9864,1.3521,9.3704;-3.4093,.5775,9.3999;-4.8653,-.2719,8.0706;-5.2234,-1.2373,8.8153;-5.5076,-.0072,7.2002;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263519047735</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">0.008179826571 0.001332570681 0.036446500393 0.008421823441</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">-0.116582884 -0.003913606 0.000068747 0.000167757 0.000306892 0.000694421 0.000766127 0.001003702 0.001130615 0.002112022 0.002790777 0.002947481 0.003486652 0.004521563 0.005441682 0.005857046 0.006418227 0.006995681 0.008127340 0.008730149 0.010246153 0.011492561 0.012319772 0.014434336 0.017951337 0.019497037 0.021437245 0.022910119 0.024902927 0.029275825 0.033074332 0.035613076 0.039239203 0.041615044 0.043307880 0.045599174 0.046344990 0.047600697 0.049328475 0.051138720 0.051675728 0.052276101 0.053410306 0.053792494 0.054341037 0.057229749 0.057495677 0.061426422 0.062759046 0.066450149 0.070257764 0.070739149 0.072772560 0.075639325 0.076981896 0.078353533 0.078784111 0.081495970 0.084308721 0.086507398 0.093329720 0.094239658 0.101613358 0.104524633 0.108454665 0.110600845 0.112666024 0.115123092 0.116974700 0.118303234 0.129498405 0.131557030 0.137937480 0.138513667 0.143715621 0.145696221 0.148247563 0.154679570 0.162644537 0.171011454 0.176328921 0.179992482 0.185747039 0.189057475 0.194603193 0.205204179 0.209895396 0.219207261 0.227449224 0.241627568 0.245490828 0.285947030 0.300748233 0.316709027 0.352186538 0.375728252 0.391210662 0.425944227 0.471904932 0.539252572 0.552694406 0.593776486 0.608984247 0.622634722 0.660818434 0.719135219 0.751859021 0.764291004 0.770712034 0.774266699 0.777909567 0.784761433 0.791839810 0.793968674 0.797621070 0.816878940 0.819049309 0.822427950 0.825961231 0.834555553 0.850802373 0.858074604 0.864633932 0.879779411 0.898368437 0.901598374 0.909681423 0.913037809 0.917971713 0.921174190 0.932252535 0.945173662 1.059116597 1.078522926 1.293237258</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="-4.30608087" y3="-1.75394096" z3="1.86243732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78614017" y3="-0.84907207" z3="2.27361316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65060194" y3="-1.86195766" z3="0.81631164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21476954" y3="-1.57866982" z3="1.84625332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.65716317" y3="-3.00068094" z3="2.67725088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.2578843" y3="-3.89588964" z3="2.16328001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.75538162" y3="-3.13026703" z3="2.70459643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.11613574" y3="-2.99429087" z3="4.10875996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.01453464" y3="-2.92985699" z3="4.08872442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.36631581" y3="-3.94942437" z3="4.59577397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.66254268" y3="-1.8476799" z3="4.97548051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76119152" y3="-1.88484945" z3="4.96472365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.33785552" y3="-0.87480473" z3="4.57467872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1970584" y3="-1.98899727" z3="6.3970234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36898617" y3="-1.60895902" z3="8.11424807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08484779" y3="-2.66296824" z3="7.93483079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9409323" y3="-1.62433362" z3="9.05978788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10358918" y3="-0.76463712" z3="8.28251173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5995757" y3="-1.06412082" z3="9.2199206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38991841" y3="0.29372736" z3="8.41545499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.10720251" y3="-0.89040054" z3="7.12889835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59998619" y3="-0.62620783" z3="6.17344786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.18890997" y3="-1.95172545" z3="7.03337273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1499874" y3="-0.03006518" z3="7.28740957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.85284902" y3="-0.28005607" z3="6.47225908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66369715" y3="-0.30354293" z3="8.2283524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88621261" y3="1.47562641" z3="7.27013632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28545191" y3="1.80166412" z3="8.13686537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83138298" y3="2.04475758" z3="7.29388113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34001967" y3="1.77070714" z3="6.35539704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78861642" y3="-2.88130308" z3="7.12300117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05782063" y3="-2.33083058" z3="8.06373411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.25739212" y3="-1.13775237" z3="6.97774001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84707342" y3="-0.37198875" z3="6.31052309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17164158" y3="3.23686115" z3="8.52951288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9614818" y3="3.68723743" z3="9.1564059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80837743" y3="4.0124737" z3="7.83429167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33320013" y3="2.962717" z3="9.19461411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.68956818" y3="2.01517202" z3="7.77479255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.50175046" y3="2.31843304" z3="7.08794288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8798275" y3="1.61902246" z3="7.13849416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19913273" y3="0.92510999" z3="8.7123232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98613517" y3="1.34994473" z3="9.36677103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40886228" y3="0.57574039" z3="9.39838586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.86220907" y3="-0.27314607" z3="8.06619948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22048178" y3="-1.23924039" z3="8.80964845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.50372987" y3="-0.00819749" z3="7.19528999">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3061,-1.7539,1.8624;-4.7861,-.8491,2.2736;-4.6506,-1.862,.8163;-3.2148,-1.5787,1.8463;-4.6572,-3.0007,2.6773;-4.2579,-3.8959,2.1633;-5.7554,-3.1303,2.7046;-4.1161,-2.9943,4.1088;-3.0145,-2.9299,4.0887;-4.3663,-3.9494,4.5958;-4.6625,-1.8477,4.9755;-5.7612,-1.8848,4.9647;-4.3379,-.8748,4.5747;-4.1971,-1.989,6.397;-2.369,-1.609,8.1142;-2.0848,-2.663,7.9348;-2.9409,-1.6243,9.0598;-1.1036,-.7646,8.2825;-.5996,-1.0641,9.2199;-1.3899,.2937,8.4155;-.1072,-.8904,7.1289;-.6,-.6262,6.1734;.1889,-1.9517,7.0334;1.15,-.0301,7.2874;1.8528,-.2801,6.4723;1.6637,-.3035,8.2284;.8862,1.4756,7.2701;.2855,1.8017,8.1369;1.8314,2.0448,7.2939;.34,1.7707,6.3554;-4.7886,-2.8813,7.123;-5.0578,-2.3308,8.0637;-3.2574,-1.1378,6.9777;-2.8471,-.372,6.3105;-3.1716,3.2369,8.5295;-3.9615,3.6872,9.1564;-2.8084,4.0125,7.8343;-2.3332,2.9627,9.1946;-3.6896,2.0152,7.7748;-4.5018,2.3184,7.0879;-2.8798,1.619,7.1385;-4.1991,.9251,8.7123;-4.9861,1.3499,9.3668;-3.4089,.5757,9.3984;-4.8622,-.2731,8.0662;-5.2205,-1.2392,8.8096;-5.5037,-.0082,7.1953;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263529498414</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">0.006526297318 0.001200130771 0.033312589878 0.008421481620</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">-0.116582558 -0.003988294 0.000070541 0.000167550 0.000307049 0.000694250 0.000786418 0.001006729 0.001149569 0.002112970 0.002791682 0.002975874 0.003488412 0.004532953 0.005452873 0.006046780 0.006418306 0.007059517 0.008128525 0.008873597 0.010451322 0.012135619 0.012639005 0.014453450 0.017950422 0.019497674 0.021462376 0.022913475 0.025023434 0.029275863 0.033074304 0.035613099 0.039240170 0.041630617 0.043309496 0.045603889 0.046345083 0.047610688 0.049478382 0.051145037 0.051685453 0.052278926 0.053414989 0.053792689 0.054341765 0.057290080 0.057505318 0.061513446 0.062769308 0.066464842 0.070291312 0.071024696 0.072763686 0.075641940 0.077012864 0.078366362 0.078876459 0.081968707 0.084332192 0.086972255 0.093335842 0.094244241 0.101615584 0.104548551 0.108459793 0.110668029 0.112669399 0.115123932 0.116986130 0.118313538 0.129588319 0.131974464 0.138005836 0.139510535 0.144000775 0.145698622 0.149896538 0.154684930 0.162642938 0.171011647 0.176756489 0.181373254 0.185786389 0.189226690 0.194654547 0.205223438 0.209909617 0.219387592 0.227493667 0.241558413 0.245978410 0.285950474 0.300773112 0.316712442 0.353269173 0.375939315 0.391225101 0.426154388 0.471930902 0.539341356 0.552695180 0.593792075 0.608985479 0.622645533 0.660935320 0.719344727 0.751860074 0.764297601 0.770712975 0.776254592 0.778385987 0.784776714 0.791841498 0.793970257 0.797616967 0.816885580 0.819298713 0.822427951 0.825962187 0.835186337 0.850802280 0.858074646 0.868362214 0.879779628 0.898446849 0.901665005 0.910369009 0.913519677 0.918026920 0.921266052 0.932273352 0.946634960 1.060004991 1.078628405 1.293239700</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="-4.31599403" y3="-1.76724068" z3="1.85720583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.78795366" y3="-0.85586043" z3="2.25951122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.64537425" y3="-1.86968022" z3="0.81296506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22559738" y3="-1.60169876" z3="1.84468275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67325958" y3="-3.00563993" z3="2.67548151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.28364302" y3="-3.90078436" z3="2.16295628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7725162" y3="-3.1227679" z3="2.70601512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.12955338" y3="-3.00239916" z3="4.10604194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.01947574" y3="-2.96110006" z3="4.08176101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.3996284" y3="-3.9555559" z3="4.59880517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65636619" y3="-1.84562185" z3="4.97103662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.76718416" y3="-1.85681681" z3="4.96538527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.31574817" y3="-0.87610452" z3="4.56729057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.19139097" y3="-1.98888738" z3="6.39224757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36440995" y3="-1.60947445" z3="8.11083155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0777035" y3="-2.66251419" z3="7.92945288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93765613" y3="-1.62806007" z3="9.05550915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10102441" y3="-0.76294195" z3="8.28297491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59665581" y3="-1.06541231" z3="9.2192995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38974649" y3="0.29425204" z3="8.42042636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.10372002" y3="-0.88126696" z3="7.12931624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59585267" y3="-0.6113758" z3="6.17510214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.193188" y3="-1.94185631" z3="7.027457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1528223" y3="-0.02127363" z3="7.29425907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.85625283" y3="-0.26528489" z3="6.4776966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66623332" y3="-0.30091656" z3="8.23358008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88816478" y3="1.48441588" z3="7.28733616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28663086" y3="1.80398228" z3="8.15607682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83304767" y3="2.0538762" z3="7.31572458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34233352" y3="1.78565505" z3="6.37431459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78333411" y3="-2.88186353" z3="7.11700837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05387367" y3="-2.33195474" z3="8.05820578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.252401" y3="-1.13772832" z3="6.9743192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.84226255" y3="-0.37137325" z3="6.30792942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16975421" y3="3.23522769" z3="8.53041173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96046753" y3="3.68489978" z3="9.1566865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80580653" y3="4.01148147" z3="7.83627849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33206377" y3="2.96072432" z3="9.19632329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.68640061" y3="2.01404869" z3="7.77405644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.49764602" y3="2.31765683" z3="7.08624544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.87568106" y3="1.61849555" z3="7.13866163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19712935" y3="0.9232168" z3="8.71005181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98535875" y3="1.34739885" z3="9.36348791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40791914" y3="0.57363755" z3="9.39723134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85871938" y3="-0.2749059" z3="8.06214238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21726207" y3="-1.24166132" z3="8.80466925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49962348" y3="-0.00960956" z3="7.19089929">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.316,-1.7672,1.8572;-4.788,-.8559,2.2595;-4.6454,-1.8697,.813;-3.2256,-1.6017,1.8447;-4.6733,-3.0056,2.6755;-4.2836,-3.9008,2.163;-5.7725,-3.1228,2.706;-4.1296,-3.0024,4.106;-3.0195,-2.9611,4.0818;-4.3996,-3.9556,4.5988;-4.6564,-1.8456,4.971;-5.7672,-1.8568,4.9654;-4.3157,-.8761,4.5673;-4.1914,-1.9889,6.3922;-2.3644,-1.6095,8.1108;-2.0777,-2.6625,7.9295;-2.9377,-1.6281,9.0555;-1.101,-.7629,8.283;-.5967,-1.0654,9.2193;-1.3897,.2943,8.4204;-.1037,-.8813,7.1293;-.5959,-.6114,6.1751;.1932,-1.9419,7.0275;1.1528,-.0213,7.2943;1.8563,-.2653,6.4777;1.6662,-.3009,8.2336;.8882,1.4844,7.2873;.2866,1.804,8.1561;1.833,2.0539,7.3157;.3423,1.7857,6.3743;-4.7833,-2.8819,7.117;-5.0539,-2.332,8.0582;-3.2524,-1.1377,6.9743;-2.8423,-.3714,6.3079;-3.1698,3.2352,8.5304;-3.9605,3.6849,9.1567;-2.8058,4.0115,7.8363;-2.3321,2.9607,9.1963;-3.6864,2.014,7.7741;-4.4976,2.3177,7.0862;-2.8757,1.6185,7.1387;-4.1971,.9232,8.7101;-4.9854,1.3474,9.3635;-3.4079,.5736,9.3972;-4.8587,-.2749,8.0621;-5.2173,-1.2417,8.8047;-5.4996,-.0096,7.1909;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263533188074</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">0.005251265246 0.001181331378 0.034408730787 0.008422085583</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">-0.116582273 -0.003728950 0.000070257 0.000167333 0.000308202 0.000694072 0.000800637 0.001009713 0.001175347 0.002116118 0.002791691 0.003018047 0.003491328 0.004548183 0.005456749 0.006084572 0.006418453 0.007079823 0.008130870 0.008966162 0.010534021 0.012239080 0.013961339 0.014810827 0.017950013 0.019497559 0.021514111 0.022923302 0.025269985 0.029275924 0.033074278 0.035613327 0.039243901 0.041733143 0.043342517 0.045603180 0.046350516 0.047609733 0.049484397 0.051144001 0.051688242 0.052280542 0.053418265 0.053792535 0.054340758 0.057316885 0.057516717 0.061561669 0.062791045 0.066486866 0.070307294 0.071493174 0.072779996 0.075642080 0.077037508 0.078370314 0.078982175 0.082485277 0.084367042 0.087749475 0.093354287 0.094257639 0.101615572 0.104550078 0.108470930 0.110754167 0.112674008 0.115134612 0.116988897 0.118319401 0.129624140 0.132204241 0.138018332 0.140226755 0.144264092 0.145713918 0.150114999 0.154688280 0.162642024 0.171013473 0.176996962 0.183243381 0.186055514 0.189825993 0.194860820 0.205243277 0.210049194 0.219588146 0.227492382 0.241552507 0.246792058 0.285947548 0.300788091 0.316747730 0.354769809 0.376296249 0.391246826 0.426689162 0.472373290 0.539340218 0.552695749 0.593794753 0.608986549 0.622749850 0.661163960 0.719402602 0.751860560 0.764300076 0.770713265 0.776813364 0.778834060 0.784789572 0.791843506 0.793971760 0.797768112 0.816943256 0.821067243 0.822432757 0.825963583 0.837254181 0.850812755 0.858090958 0.870053152 0.879779661 0.898461887 0.901684317 0.910920923 0.913807542 0.918062381 0.921296021 0.932319292 0.947750589 1.060773568 1.078795668 1.293239224</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="-4.32020614" y3="-1.77827042" z3="1.85273475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7722114" y3="-0.8529032" z3="2.26089706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.66884633" y3="-1.88144957" z3="0.80870199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21994689" y3="-1.63531025" z3="1.82918332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.69136095" y3="-3.00952609" z3="2.67524932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.31805175" y3="-3.91580087" z3="2.16120591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.79209001" y3="-3.11270708" z3="2.71201146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14132291" y3="-3.00768013" z3="4.10363163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04056514" y3="-2.96923437" z3="4.07752348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.41569572" y3="-3.95348572" z3="4.60105459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.65499812" y3="-1.84356808" z3="4.96580085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75623849" y3="-1.85214523" z3="4.96143322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.30763461" y3="-0.88041045" z3="4.55712433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1871924" y3="-1.98822368" z3="6.38639092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36062641" y3="-1.61007952" z3="8.10639415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07135293" y3="-2.66204745" z3="7.92295811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93536254" y3="-1.63223419" z3="9.050139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09899527" y3="-0.7616316" z3="8.28351179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59505596" y3="-1.0674958" z3="9.21902656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38968134" y3="0.29426477" z3="8.42575644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09997682" y3="-0.87223187" z3="7.13053022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59088582" y3="-0.59660534" z3="6.17731765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.19767887" y3="-1.93192233" z3="7.02246293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15591964" y3="-0.01250479" z3="7.3026395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86032403" y3="-0.25037857" z3="6.48515712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66855943" y3="-0.29826294" z3="8.24051168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89034593" y3="1.49295571" z3="7.30584638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28751133" y3="1.80597078" z3="8.17595954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83477255" y3="2.06288198" z3="7.33936071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34548284" y3="1.80016234" z3="6.39430708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77779637" y3="-2.88276195" z3="7.11061977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04964772" y3="-2.33302101" z3="8.05207059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24800961" y3="-1.13770519" z3="6.96940356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83738561" y3="-0.37060955" z3="6.30411471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16754045" y3="3.23395518" z3="8.53115301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9596674" y3="3.68309217" z3="9.156052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80229788" y3="4.010693" z3="7.83822866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33116252" y3="2.9593208" z3="9.19864161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.68236449" y3="2.01305064" z3="7.77299041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.49221888" y3="2.31688464" z3="7.08364366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8702003" y3="1.61803842" z3="7.13906592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19491455" y3="0.9215863" z3="8.70730545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98439105" y3="1.34540366" z3="9.35944106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4071169" y3="0.57147681" z3="9.39580897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85540419" y3="-0.27598528" z3="8.05745271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21410983" y3="-1.24408268" z3="8.79858566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49555295" y3="-0.01012469" z3="7.1859524">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3202,-1.7783,1.8527;-4.7722,-.8529,2.2609;-4.6688,-1.8814,.8087;-3.2199,-1.6353,1.8292;-4.6914,-3.0095,2.6752;-4.3181,-3.9158,2.1612;-5.7921,-3.1127,2.712;-4.1413,-3.0077,4.1036;-3.0406,-2.9692,4.0775;-4.4157,-3.9535,4.6011;-4.655,-1.8436,4.9658;-5.7562,-1.8521,4.9614;-4.3076,-.8804,4.5571;-4.1872,-1.9882,6.3864;-2.3606,-1.6101,8.1064;-2.0714,-2.662,7.923;-2.9354,-1.6322,9.0501;-1.099,-.7616,8.2835;-.5951,-1.0675,9.219;-1.3897,.2943,8.4258;-.1,-.8722,7.1305;-.5909,-.5966,6.1773;.1977,-1.9319,7.0225;1.1559,-.0125,7.3026;1.8603,-.2504,6.4852;1.6686,-.2983,8.2405;.8903,1.493,7.3058;.2875,1.806,8.176;1.8348,2.0629,7.3394;.3455,1.8002,6.3943;-4.7778,-2.8828,7.1106;-5.0496,-2.333,8.0521;-3.248,-1.1377,6.9694;-2.8374,-.3706,6.3041;-3.1675,3.234,8.5312;-3.9597,3.6831,9.1561;-2.8023,4.0107,7.8382;-2.3312,2.9593,9.1986;-3.6824,2.0131,7.773;-4.4922,2.3169,7.0836;-2.8702,1.618,7.1391;-4.1949,.9216,8.7073;-4.9844,1.3454,9.3594;-3.4071,.5715,9.3958;-4.8554,-.276,8.0575;-5.2141,-1.2441,8.7986;-5.4956,-.0101,7.186;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263544736872</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">0.008052913410 0.001202851673 0.032562828659 0.008420654606</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">-0.116582124 -0.003951196 0.000070794 0.000168543 0.000308632 0.000694889 0.000813344 0.001010382 0.001199620 0.002119647 0.002791858 0.003061166 0.003492589 0.004577439 0.005457756 0.006082774 0.006419396 0.007084315 0.008141130 0.009010545 0.010559288 0.012252920 0.014100442 0.015575552 0.017948605 0.019501281 0.021554514 0.022934572 0.025520943 0.029276160 0.033074207 0.035613842 0.039249624 0.041951365 0.043488552 0.045614956 0.046384890 0.047620888 0.050313965 0.051168468 0.051688800 0.052281462 0.053424359 0.053792654 0.054350349 0.057317424 0.057518608 0.061597827 0.062814866 0.066507998 0.070311332 0.071904485 0.072981478 0.075641948 0.077057984 0.078368483 0.079288650 0.083068865 0.084390715 0.088704102 0.093399641 0.094270696 0.101615583 0.104555736 0.108487333 0.110923667 0.112687555 0.115233149 0.116993301 0.118319005 0.129632212 0.132268279 0.138020456 0.140626881 0.144465972 0.145775374 0.150495045 0.154688176 0.162638370 0.171015343 0.177136710 0.184409107 0.186334483 0.190399661 0.195043792 0.205248338 0.210144633 0.219638507 0.227513366 0.241647029 0.247609749 0.285948865 0.300797823 0.316753359 0.355495006 0.376528241 0.391262066 0.427145103 0.472960179 0.539479174 0.552695974 0.593886630 0.608987000 0.623163528 0.661521594 0.719401460 0.751860696 0.764300421 0.770713510 0.776841099 0.778838182 0.784789481 0.791857647 0.793971842 0.797929534 0.816972879 0.822408775 0.823783643 0.825968069 0.841753171 0.850870428 0.858199217 0.870054867 0.879779232 0.898467483 0.901684822 0.911555598 0.913864523 0.918061837 0.921305530 0.932325552 0.948383902 1.061147007 1.078894103 1.293244960</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="-4.32073784" y3="-1.78826379" z3="1.8445948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.76606339" y3="-0.86647303" z3="2.24735905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.6708258" y3="-1.89082007" z3="0.80311488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22965033" y3="-1.64953157" z3="1.82236386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.71168689" y3="-3.01397394" z3="2.67418093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.35061458" y3="-3.92611571" z3="2.16651761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.81627305" y3="-3.0984154" z3="2.71333593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15694205" y3="-3.01532971" z3="4.10049434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.0446446" y3="-3.00164451" z3="4.06551561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43953496" y3="-3.95633359" z3="4.59824932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64840959" y3="-1.84181886" z3="4.96337732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75786168" y3="-1.82857408" z3="4.96411456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.29272923" y3="-0.88391148" z3="4.55373406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.18027869" y3="-1.98883562" z3="6.38316088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35577927" y3="-1.61084917" z3="8.10339456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06417916" y3="-2.66173333" z3="7.91751484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93209203" y3="-1.63655299" z3="9.04605521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09643237" y3="-0.76031961" z3="8.28449131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59250487" y3="-1.06917933" z3="9.21895945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38977981" y3="0.29429155" z3="8.43101299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09640459" y3="-0.86339514" z3="7.131822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.58656752" y3="-0.58278697" z3="6.17973843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.20279504" y3="-1.92208316" z3="7.01790059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15810603" y3="-0.00317241" z3="7.31037812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8635863" y3="-0.23488528" z3="6.49204456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67027191" y3="-0.2942392" z3="8.24681845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89039905" y3="1.50186507" z3="7.32314192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28606768" y3="1.80834854" z3="8.19454488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83397834" y3="2.07272739" z3="7.36149766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34617929" y3="1.81432273" z3="6.41307056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77226318" y3="-2.88318764" z3="7.10596348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04602629" y3="-2.33361951" z3="8.04742918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24249153" y3="-1.13778735" z3="6.966616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83227901" y3="-0.37069075" z3="6.30132559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16509541" y3="3.23233667" z3="8.53138825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95879838" y3="3.68127455" z3="9.15439458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79825224" y3="4.00918809" z3="7.83948706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33033453" y3="2.95768506" z3="9.20090904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.67790058" y3="2.01154658" z3="7.77179833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4862229" y3="2.31531962" z3="7.08061945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8642147" y3="1.61678607" z3="7.13973179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19235968" y3="0.91985912" z3="8.70468797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98311845" y3="1.34350547" z3="9.35540325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40602097" y3="0.5692913" z3="9.39462659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85151074" y3="-0.27759711" z3="8.05332638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21100215" y3="-1.24549632" z3="8.79384345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49098462" y3="-0.01139389" z3="7.18130277">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3207,-1.7883,1.8446;-4.7661,-.8665,2.2474;-4.6708,-1.8908,.8031;-3.2297,-1.6495,1.8224;-4.7117,-3.014,2.6742;-4.3506,-3.9261,2.1665;-5.8163,-3.0984,2.7133;-4.1569,-3.0153,4.1005;-3.0446,-3.0016,4.0655;-4.4395,-3.9563,4.5982;-4.6484,-1.8418,4.9634;-5.7579,-1.8286,4.9641;-4.2927,-.8839,4.5537;-4.1803,-1.9888,6.3832;-2.3558,-1.6108,8.1034;-2.0642,-2.6617,7.9175;-2.9321,-1.6366,9.0461;-1.0964,-.7603,8.2845;-.5925,-1.0692,9.219;-1.3898,.2943,8.431;-.0964,-.8634,7.1318;-.5866,-.5828,6.1797;.2028,-1.9221,7.0179;1.1581,-.0032,7.3104;1.8636,-.2349,6.492;1.6703,-.2942,8.2468;.8904,1.5019,7.3231;.2861,1.8083,8.1945;1.834,2.0727,7.3615;.3462,1.8143,6.4131;-4.7723,-2.8832,7.106;-5.046,-2.3336,8.0474;-3.2425,-1.1378,6.9666;-2.8323,-.3707,6.3013;-3.1651,3.2323,8.5314;-3.9588,3.6813,9.1544;-2.7983,4.0092,7.8395;-2.3303,2.9577,9.2009;-3.6779,2.0115,7.7718;-4.4862,2.3153,7.0806;-2.8642,1.6168,7.1397;-4.1924,.9199,8.7047;-4.9831,1.3435,9.3554;-3.406,.5693,9.3946;-4.8515,-.2776,8.0533;-5.211,-1.2455,8.7938;-5.491,-.0114,7.1813;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263521024388</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">0.009184640463 0.001615118238 0.034458281090 0.008421924207</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">-0.116583070 -0.006471763 0.000072118 0.000168548 0.000308217 0.000698851 0.000828774 0.001010502 0.001204100 0.002120176 0.002791794 0.003096333 0.003494358 0.004617883 0.005457801 0.006103579 0.006421493 0.007085608 0.008178254 0.009072285 0.010581585 0.012261101 0.014158793 0.015511606 0.017952424 0.019505344 0.021554397 0.022937346 0.025567262 0.029276607 0.033074147 0.035614182 0.039252998 0.042086459 0.043631134 0.045624940 0.046415515 0.047631256 0.051082584 0.051687761 0.052273022 0.052588940 0.053448026 0.053792088 0.054385746 0.057319676 0.057518688 0.061687723 0.062822935 0.066527410 0.070311506 0.072031363 0.073550568 0.075643797 0.077065435 0.078378005 0.080272040 0.084109099 0.084458088 0.089996219 0.093509286 0.094274753 0.101620123 0.104656142 0.108492326 0.111221605 0.112731093 0.115678487 0.117105357 0.118330816 0.129631929 0.132268691 0.138022475 0.140774133 0.144535643 0.145837691 0.152856816 0.154688954 0.162714448 0.171015494 0.177307841 0.185491437 0.186822342 0.190787705 0.195157201 0.205265539 0.210220157 0.219630653 0.227519497 0.241593657 0.247814137 0.285946947 0.300797163 0.316807591 0.355464200 0.376514569 0.391264679 0.427240423 0.473328237 0.539748523 0.552696602 0.594097893 0.608987274 0.623939594 0.662109514 0.719400767 0.751860794 0.764300402 0.770713907 0.776840756 0.778861282 0.784791150 0.791869312 0.793972019 0.798017750 0.816988531 0.822418749 0.824624264 0.825973864 0.847974161 0.851220726 0.858570405 0.873583001 0.879781274 0.898470291 0.901687597 0.911815127 0.914617839 0.918087345 0.921312990 0.932365321 0.949857250 1.061574528 1.078973376 1.293271938</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="-4.33522919" y3="-1.80109447" z3="1.84094978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.76412744" y3="-0.8619198" z3="2.24118559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67964935" y3="-1.90166004" z3="0.8000624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23146102" y3="-1.68380426" z3="1.81231317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.72760866" y3="-3.01599587" z3="2.6736898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3772709" y3="-3.92921815" z3="2.16351323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8250576" y3="-3.09649253" z3="2.71430796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16857407" y3="-3.02280603" z3="4.09838161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.06976151" y3="-3.01254278" z3="4.0682354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.47399324" y3="-3.96191067" z3="4.60564606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.647724" y3="-1.8385824" z3="4.95698763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74910126" y3="-1.81839888" z3="4.95842469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27301664" y3="-0.88446077" z3="4.54068235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17627872" y3="-1.98808094" z3="6.37628795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35140987" y3="-1.61192401" z3="8.09930369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05692607" y3="-2.66170931" z3="7.91165075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92903529" y3="-1.6409156" z3="9.04105715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09389392" y3="-0.75924406" z3="8.28533067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59002323" y3="-1.0711783" z3="9.21885746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38932915" y3="0.29405239" z3="8.43652313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09232053" y3="-0.85458612" z3="7.13328778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.58167293" y3="-0.56900851" z3="6.18226274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2083505" y3="-1.91219513" z3="7.01357437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16079364" y3="0.0063599" z3="7.31845331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86723185" y3="-0.21887743" z3="6.49914478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67260863" y3="-0.29017112" z3="8.25342676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89070997" y3="1.51092819" z3="7.34103999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28470072" y3="1.810379" z3="8.21378528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83334534" y3="2.08310647" z3="7.38460899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34712962" y3="1.82877371" z3="6.43236354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76628555" y3="-2.88448053" z3="7.09887985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0412187" y3="-2.33532986" z3="8.04078697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23755385" y3="-1.13831201" z3="6.96179427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82641748" y3="-0.36958796" z3="6.2984747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16204291" y3="3.2307479" z3="8.53202726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95747004" y3="3.67964196" z3="9.15288307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79325116" y3="4.00766389" z3="7.84118851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3291397" y3="2.95598776" z3="9.20381614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.67270914" y3="2.01002236" z3="7.77087809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4792856" y3="2.31379067" z3="7.07765364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.85725436" y3="1.61559327" z3="7.14084517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18936579" y3="0.91794819" z3="8.70221418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98140651" y3="1.34150029" z3="9.35144804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4045855" y3="0.56684577" z3="9.39363599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84752763" y3="-0.27893182" z3="8.04891058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20724827" y3="-1.24837051" z3="8.78799968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48612748" y3="-0.01221458" z3="7.17657768">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3352,-1.8011,1.8409;-4.7641,-.8619,2.2412;-4.6796,-1.9017,.8001;-3.2315,-1.6838,1.8123;-4.7276,-3.016,2.6737;-4.3773,-3.9292,2.1635;-5.8251,-3.0965,2.7143;-4.1686,-3.0228,4.0984;-3.0698,-3.0125,4.0682;-4.474,-3.9619,4.6056;-4.6477,-1.8386,4.957;-5.7491,-1.8184,4.9584;-4.273,-.8845,4.5407;-4.1763,-1.9881,6.3763;-2.3514,-1.6119,8.0993;-2.0569,-2.6617,7.9117;-2.929,-1.6409,9.0411;-1.0939,-.7592,8.2853;-.59,-1.0712,9.2189;-1.3893,.2941,8.4365;-.0923,-.8546,7.1333;-.5817,-.569,6.1823;.2084,-1.9122,7.0136;1.1608,.0064,7.3185;1.8672,-.2189,6.4991;1.6726,-.2902,8.2534;.8907,1.5109,7.341;.2847,1.8104,8.2138;1.8333,2.0831,7.3846;.3471,1.8288,6.4324;-4.7663,-2.8845,7.0989;-5.0412,-2.3353,8.0408;-3.2376,-1.1383,6.9618;-2.8264,-.3696,6.2985;-3.162,3.2307,8.532;-3.9575,3.6796,9.1529;-2.7933,4.0077,7.8412;-2.3291,2.956,9.2038;-3.6727,2.01,7.7709;-4.4793,2.3138,7.0777;-2.8573,1.6156,7.1408;-4.1894,.9179,8.7022;-4.9814,1.3415,9.3514;-3.4046,.5668,9.3936;-4.8475,-.2789,8.0489;-5.2072,-1.2484,8.788;-5.4861,-.0122,7.1766;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263460706436</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">0.015335418406 0.002205712327 0.033560462666 0.008421792672</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">-0.116585335 -0.009577885 0.000071887 0.000171865 0.000309434 0.000703428 0.000828903 0.001013689 0.001207744 0.002121179 0.002791756 0.003095846 0.003494460 0.004624759 0.005460172 0.006143058 0.006423284 0.007088881 0.008202693 0.009138515 0.010588843 0.012261271 0.014456629 0.016217408 0.017988609 0.019513874 0.021571116 0.022939619 0.025579820 0.029276521 0.033074079 0.035614241 0.039253275 0.042092450 0.043638524 0.045624045 0.046417082 0.047632081 0.051094365 0.051687685 0.052279513 0.053394531 0.053790875 0.054155487 0.054570471 0.057386826 0.057565857 0.061892208 0.062822139 0.066532088 0.070311547 0.072025693 0.073785497 0.075646549 0.077065125 0.078390483 0.081244558 0.084385360 0.085897704 0.091892837 0.093900843 0.094273358 0.101655131 0.105124541 0.108491708 0.111624775 0.112837647 0.116410473 0.117972156 0.118691724 0.129631906 0.132267901 0.138023510 0.140924128 0.144604515 0.145890889 0.154685541 0.155721973 0.163412187 0.171022178 0.177594704 0.186259504 0.189269017 0.191016576 0.195155471 0.205670322 0.210280473 0.219865821 0.227626703 0.241555116 0.247809804 0.285952642 0.300802526 0.316902801 0.356439171 0.376992062 0.391267092 0.427283816 0.473376715 0.540259571 0.552696756 0.594610637 0.608987303 0.625575992 0.662981114 0.719531002 0.751860861 0.764300379 0.770714419 0.776845583 0.778861576 0.784793412 0.791874608 0.793972318 0.798017816 0.816997315 0.822426165 0.824659004 0.825976854 0.850134942 0.852816111 0.858994173 0.879769577 0.886264955 0.898523269 0.901689183 0.911868121 0.915659597 0.918130702 0.921369235 0.932627892 0.955285644 1.062496021 1.079062492 1.293312529</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="-4.33298249" y3="-1.81136209" z3="1.83402464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.75075582" y3="-0.871803" z3="2.23615949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69706649" y3="-1.9118787" z3="0.79425854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23557359" y3="-1.70354472" z3="1.8027015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74451589" y3="-3.02171427" z3="2.67263007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.41083137" y3="-3.94737285" z3="2.16502657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.85408386" y3="-3.07795337" z3="2.72272444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1854788" y3="-3.02543612" z3="4.09665237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07241714" y3="-3.03862791" z3="4.0561544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.48148285" y3="-3.95345938" z3="4.60037613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64238299" y3="-1.839338" z3="4.95338687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.75124886" y3="-1.80041953" z3="4.95938312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27008022" y3="-0.89337604" z3="4.5368022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17088784" y3="-1.98881491" z3="6.37214695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34744363" y3="-1.61289186" z3="8.09508474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05043088" y3="-2.66162737" z3="7.90548316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92698116" y3="-1.64529485" z3="9.03561898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09199488" y3="-0.75828056" z3="8.28610009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58885729" y3="-1.07345676" z3="9.2189903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38961578" y3="0.29368086" z3="8.4418312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08844013" y3="-0.84595499" z3="7.13512744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57661613" y3="-0.55583378" z3="6.18484071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21401178" y3="-1.90244048" z3="7.0101854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16322198" y3="0.01582162" z3="7.32715095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87093074" y3="-0.20304572" z3="6.50721119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67454388" y3="-0.28576601" z3="8.26076177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8907567" y3="1.51974501" z3="7.35896891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28291916" y3="1.81249982" z3="8.23263618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83236015" y3="2.09320105" z3="7.40767586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34803619" y3="1.8425368" z3="6.45156617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76236242" y3="-2.88456881" z3="7.09354319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03757066" y3="-2.33573964" z3="8.03549344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23284967" y3="-1.13878535" z3="6.95732481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82188698" y3="-0.37042275" z3="6.29408779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1589907" y3="3.22933693" z3="8.532259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95633591" y3="3.67832124" z3="9.15061806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78804166" y3="4.0062223" z3="7.84251391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32811107" y3="2.95465897" z3="9.20658843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.66725519" y3="2.00854838" z3="7.76950649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.47187406" y3="2.31226711" z3="7.07398696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.84991803" y3="1.61434484" z3="7.14178287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18641952" y3="0.9161956" z3="8.69914021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97981335" y3="1.33974378" z3="9.3467744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40344856" y3="0.5644052" z3="9.39226667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84363096" y3="-0.28027404" z3="8.04406722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20397275" y3="-1.25001269" z3="8.78221572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48161506" y3="-0.01269566" z3="7.17152234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.333,-1.8114,1.834;-4.7508,-.8718,2.2362;-4.6971,-1.9119,.7943;-3.2356,-1.7035,1.8027;-4.7445,-3.0217,2.6726;-4.4108,-3.9474,2.165;-5.8541,-3.078,2.7227;-4.1855,-3.0254,4.0967;-3.0724,-3.0386,4.0562;-4.4815,-3.9535,4.6004;-4.6424,-1.8393,4.9534;-5.7512,-1.8004,4.9594;-4.2701,-.8934,4.5368;-4.1709,-1.9888,6.3721;-2.3474,-1.6129,8.0951;-2.0504,-2.6616,7.9055;-2.927,-1.6453,9.0356;-1.092,-.7583,8.2861;-.5889,-1.0735,9.219;-1.3896,.2937,8.4418;-.0884,-.846,7.1351;-.5766,-.5558,6.1848;.214,-1.9024,7.0102;1.1632,.0158,7.3272;1.8709,-.203,6.5072;1.6745,-.2858,8.2608;.8908,1.5197,7.359;.2829,1.8125,8.2326;1.8324,2.0932,7.4077;.348,1.8425,6.4516;-4.7624,-2.8846,7.0935;-5.0376,-2.3357,8.0355;-3.2328,-1.1388,6.9573;-2.8219,-.3704,6.2941;-3.159,3.2293,8.5323;-3.9563,3.6783,9.1506;-2.788,4.0062,7.8425;-2.3281,2.9547,9.2066;-3.6673,2.0085,7.7695;-4.4719,2.3123,7.074;-2.8499,1.6143,7.1418;-4.1864,.9162,8.6991;-4.9798,1.3397,9.3468;-3.4034,.5644,9.3923;-4.8436,-.2803,8.0441;-5.204,-1.25,8.7822;-5.4816,-.0127,7.1715;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263477337342</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">0.015723791832 0.002188061891 0.036629725957 0.008422029425</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">-0.116586120 -0.007417346 0.000073964 0.000173847 0.000309167 0.000704135 0.000829286 0.001015718 0.001222640 0.002123193 0.002791740 0.003103995 0.003495961 0.004625336 0.005467402 0.006194054 0.006423493 0.007107372 0.008209133 0.009154257 0.010588219 0.012261881 0.014496124 0.017091002 0.018108334 0.019523323 0.021619103 0.022961506 0.025710058 0.029277543 0.033074084 0.035614304 0.039253330 0.042102747 0.043665252 0.045675984 0.046420433 0.047633650 0.051094031 0.051691723 0.052279997 0.053405140 0.053790178 0.054247372 0.054622543 0.057431624 0.057745824 0.062006532 0.062841503 0.066531635 0.070313371 0.072069833 0.073788273 0.075648545 0.077066572 0.078400943 0.081635474 0.084394732 0.086689099 0.092742421 0.094273031 0.094741411 0.101691642 0.105553155 0.108493774 0.111854000 0.112945760 0.116565989 0.118195981 0.120922950 0.129636684 0.132268864 0.138027859 0.141206894 0.144794525 0.145991851 0.154687834 0.155971309 0.164518629 0.171056214 0.177736116 0.186429443 0.190823334 0.192671540 0.195165408 0.206731719 0.210434422 0.220683244 0.227861692 0.241503221 0.247859199 0.285956225 0.300819344 0.317081667 0.358868966 0.378754062 0.391294046 0.427896579 0.473436866 0.540613424 0.552696720 0.595119251 0.608987311 0.627195515 0.663577929 0.720649773 0.751861796 0.764300685 0.770715522 0.776991309 0.779042714 0.784794141 0.791874643 0.793973055 0.798095203 0.817001858 0.822433913 0.824813543 0.825976858 0.850346335 0.853751732 0.859198405 0.879771925 0.896259781 0.899087477 0.901688572 0.911872498 0.915646341 0.918128654 0.922048228 0.932913337 0.968244052 1.064521357 1.079193066 1.293350107</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="-4.34109558" y3="-1.82142021" z3="1.82945471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.74796442" y3="-0.8783056" z3="2.22736571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70097279" y3="-1.92056596" z3="0.79217652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.24098007" y3="-1.72625802" z3="1.79471252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76571582" y3="-3.02475117" z3="2.67223023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.44156754" y3="-3.95133517" z3="2.16800112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86649386" y3="-3.07455067" z3="2.71967171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19423477" y3="-3.0361772" z3="4.09289168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09297401" y3="-3.05487339" z3="4.05198276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51811258" y3="-3.963699" z3="4.6089473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63823804" y3="-1.83383607" z3="4.94919916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74077521" y3="-1.7855589" z3="4.95741129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2460658" y3="-0.89185649" z3="4.52493984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16543215" y3="-1.98750754" z3="6.36694277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34306463" y3="-1.61399301" z3="8.09103537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04382434" y3="-2.66152805" z3="7.89846193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92402573" y3="-1.65041079" z3="9.03050707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08980609" y3="-0.75750777" z3="8.2867026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5869679" y3="-1.07595522" z3="9.2185783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39006905" y3="0.2930597" z3="8.44690108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08479784" y3="-0.83729758" z3="7.13653328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57214788" y3="-0.54285634" z3="6.18717135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22003634" y3="-1.89247572" z3="7.00610107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16476711" y3="0.02589177" z3="7.33508727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87384454" y3="-0.1863718" z3="6.5145423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67579225" y3="-0.28039229" z3="8.26731098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88902901" y3="1.52901079" z3="7.3761319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27952929" y3="1.81505016" z3="8.25088709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8293736" y3="2.10393854" z3="7.42954478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34668454" y3="1.85643614" z3="6.47019931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75625703" y3="-2.88533052" z3="7.08709159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03398627" y3="-2.33691478" z3="8.02955661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22785245" y3="-1.13833939" z3="6.95377044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81684242" y3="-0.36968536" z3="6.29084234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15519835" y3="3.22712117" z3="8.53277835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95428706" y3="3.67617624" z3="9.14881407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78214502" y3="4.00394826" z3="7.84412175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32629767" y3="2.95221382" z3="9.20945669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.66140913" y3="2.00651748" z3="7.76854204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.46402315" y3="2.31027916" z3="7.0707181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.84231836" y3="1.61229209" z3="7.1431838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18324516" y3="0.91426113" z3="8.69667228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97768918" y3="1.33807719" z3="9.34275372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40204237" y3="0.56139277" z3="9.39123106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83973399" y3="-0.28149669" z3="8.03994874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20077363" y3="-1.25167489" z3="8.77714934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4771134" y3="-0.01340353" z3="7.16709793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3411,-1.8214,1.8295;-4.748,-.8783,2.2274;-4.701,-1.9206,.7922;-3.241,-1.7263,1.7947;-4.7657,-3.0248,2.6722;-4.4416,-3.9513,2.168;-5.8665,-3.0746,2.7197;-4.1942,-3.0362,4.0929;-3.093,-3.0549,4.052;-4.5181,-3.9637,4.6089;-4.6382,-1.8338,4.9492;-5.7408,-1.7856,4.9574;-4.2461,-.8919,4.5249;-4.1654,-1.9875,6.3669;-2.3431,-1.614,8.091;-2.0438,-2.6615,7.8985;-2.924,-1.6504,9.0305;-1.0898,-.7575,8.2867;-.587,-1.076,9.2186;-1.3901,.2931,8.4469;-.0848,-.8373,7.1365;-.5721,-.5429,6.1872;.22,-1.8925,7.0061;1.1648,.0259,7.3351;1.8738,-.1864,6.5145;1.6758,-.2804,8.2673;.889,1.529,7.3761;.2795,1.8151,8.2509;1.8294,2.1039,7.4295;.3467,1.8564,6.4702;-4.7563,-2.8853,7.0871;-5.034,-2.3369,8.0296;-3.2279,-1.1383,6.9538;-2.8168,-.3697,6.2908;-3.1552,3.2271,8.5328;-3.9543,3.6762,9.1488;-2.7821,4.0039,7.8441;-2.3263,2.9522,9.2095;-3.6614,2.0065,7.7685;-4.464,2.3103,7.0707;-2.8423,1.6123,7.1432;-4.1832,.9143,8.6967;-4.9777,1.3381,9.3428;-3.402,.5614,9.3912;-4.8397,-.2815,8.0399;-5.2008,-1.2517,8.7771;-5.4771,-.0134,7.1671;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263544919799</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">0.011543220645 0.001617122108 0.031167292287 0.008421797157</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">-0.116585666 -0.004872537 0.000073009 0.000181229 0.000308983 0.000705134 0.000838526 0.001025480 0.001252289 0.002132415 0.002792191 0.003130116 0.003497661 0.004629869 0.005475184 0.006289889 0.006423865 0.007166542 0.008214244 0.009166651 0.010592389 0.012263595 0.014498105 0.017452770 0.018255588 0.019524653 0.021640778 0.022985069 0.025795387 0.029279555 0.033074034 0.035614867 0.039253371 0.042126170 0.043754441 0.045792685 0.046439897 0.047640924 0.051108435 0.051700386 0.052279879 0.053402935 0.053794501 0.054267507 0.054656017 0.057440339 0.057936385 0.061997219 0.062859121 0.066535153 0.070319743 0.072240323 0.073778492 0.075649238 0.077071534 0.078410182 0.081817052 0.084398975 0.086857819 0.092888907 0.094276323 0.095260185 0.101694217 0.105533761 0.108494043 0.111985339 0.113028874 0.116592241 0.118211029 0.122043782 0.129660931 0.132296179 0.138029785 0.141570432 0.145151548 0.146276689 0.154689769 0.156304222 0.164944286 0.171101284 0.177749588 0.186527371 0.191027548 0.193487410 0.195253388 0.207431991 0.210597651 0.221587642 0.228588345 0.241581012 0.247854328 0.285962770 0.300824271 0.317148734 0.360324546 0.380413474 0.391345022 0.428859974 0.473834279 0.540736014 0.552697042 0.595415457 0.608987596 0.627991618 0.663648722 0.723082013 0.751863040 0.764302801 0.770716042 0.777215448 0.779736096 0.784803365 0.791877106 0.793973110 0.798364830 0.817001770 0.822438601 0.824932925 0.825976917 0.850378128 0.853955396 0.859246736 0.879772453 0.897343958 0.899749199 0.901689053 0.912082767 0.916589367 0.918301283 0.923229732 0.933020652 0.978211178 1.066092005 1.079250794 1.293365906</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="-4.35285469" y3="-1.83634423" z3="1.82225368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.74144844" y3="-0.87715007" z3="2.22210283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71696463" y3="-1.93249445" z3="0.78620054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.24899925" y3="-1.75742531" z3="1.78079591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78153648" y3="-3.02815861" z3="2.67113365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.47092941" y3="-3.96054796" z3="2.16681171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88639771" y3="-3.06350458" z3="2.72653016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21200614" y3="-3.03825384" z3="4.09066596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10399673" y3="-3.07491271" z3="4.04334625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52832031" y3="-3.95697098" z3="4.60284609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63600752" y3="-1.83730908" z3="4.94398953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74140858" y3="-1.77355374" z3="4.95582176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24095701" y3="-0.90106756" z3="4.52146324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15991383" y3="-1.99002179" z3="6.36158217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33850102" y3="-1.61515763" z3="8.08721491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03604017" y3="-2.66152171" z3="7.89313168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92145367" y3="-1.65469069" z3="9.02531637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0873741" y3="-0.7564999" z3="8.28835238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58499618" y3="-1.07819346" z3="9.21931157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38972101" y3="0.29256268" z3="8.4532433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08049112" y3="-0.82815262" z3="7.13936093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56672692" y3="-0.52890132" z3="6.1909851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22619782" y3="-1.88202916" z3="7.00336307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16728709" y3="0.03608238" z3="7.34518184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8777333" y3="-0.16946616" z3="6.52424166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67755509" y3="-0.2754057" z3="8.27613988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8888435" y3="1.53841796" z3="7.39574984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27816133" y3="1.81752113" z3="8.27180026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8280833" y3="2.11478419" z3="7.4539906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34672612" y3="1.87094314" z3="6.49152076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75135369" y3="-2.88616325" z3="7.08238302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02991393" y3="-2.33669849" z3="8.02380943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22226318" y3="-1.14012935" z3="6.94839283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81057392" y3="-0.3704455" z3="6.28669291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15087296" y3="3.22574494" z3="8.53296694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95221523" y3="3.67508665" z3="9.14587452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77477082" y3="4.00240611" z3="7.84577331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32482132" y3="2.95068517" z3="9.21304837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65450416" y3="2.00520902" z3="7.76674763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.45452645" y3="2.30913732" z3="7.06602663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83318183" y3="1.61088033" z3="7.14434376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17989886" y3="0.91296347" z3="8.69296203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97589645" y3="1.33729318" z3="9.33689386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40110951" y3="0.55932013" z3="9.38980913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8356755" y3="-0.28215544" z3="8.03432917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19796587" y3="-1.25282549" z3="8.770389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47148298" y3="-0.01354974" z3="7.16046166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3529,-1.8363,1.8223;-4.7414,-.8772,2.2221;-4.717,-1.9325,.7862;-3.249,-1.7574,1.7808;-4.7815,-3.0282,2.6711;-4.4709,-3.9605,2.1668;-5.8864,-3.0635,2.7265;-4.212,-3.0383,4.0907;-3.104,-3.0749,4.0433;-4.5283,-3.957,4.6028;-4.636,-1.8373,4.944;-5.7414,-1.7736,4.9558;-4.241,-.9011,4.5215;-4.1599,-1.99,6.3616;-2.3385,-1.6152,8.0872;-2.036,-2.6615,7.8931;-2.9215,-1.6547,9.0253;-1.0874,-.7565,8.2884;-.585,-1.0782,9.2193;-1.3897,.2926,8.4532;-.0805,-.8282,7.1394;-.5667,-.5289,6.191;.2262,-1.882,7.0034;1.1673,.0361,7.3452;1.8777,-.1695,6.5242;1.6776,-.2754,8.2761;.8888,1.5384,7.3957;.2782,1.8175,8.2718;1.8281,2.1148,7.454;.3467,1.8709,6.4915;-4.7514,-2.8862,7.0824;-5.0299,-2.3367,8.0238;-3.2223,-1.1401,6.9484;-2.8106,-.3704,6.2867;-3.1509,3.2257,8.533;-3.9522,3.6751,9.1459;-2.7748,4.0024,7.8458;-2.3248,2.9507,9.213;-3.6545,2.0052,7.7667;-4.4545,2.3091,7.066;-2.8332,1.6109,7.1443;-4.1799,.913,8.693;-4.9759,1.3373,9.3369;-3.4011,.5593,9.3898;-4.8357,-.2822,8.0343;-5.198,-1.2528,8.7704;-5.4715,-.0135,7.1605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263553568803</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">0.009360414799 0.001535712398 0.035286218344 0.008422169183</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">-0.116585769 -0.004977907 0.000072200 0.000184346 0.000311148 0.000705587 0.000860159 0.001025660 0.001278412 0.002145314 0.002792334 0.003166724 0.003502793 0.004636835 0.005478548 0.006405620 0.006427699 0.007309591 0.008216653 0.009185380 0.010604240 0.012263492 0.014499180 0.017634319 0.018310083 0.019537234 0.021638598 0.022988320 0.025801265 0.029280422 0.033073937 0.035616019 0.039253836 0.042122256 0.043783501 0.045849085 0.046453995 0.047648466 0.051138621 0.051705337 0.052279831 0.053408777 0.053798185 0.054410976 0.055337819 0.057442845 0.058081914 0.062080921 0.062861622 0.066540458 0.070329456 0.072541304 0.073774663 0.075652164 0.077083806 0.078426049 0.082013182 0.084404819 0.086911674 0.092911155 0.094293846 0.095559527 0.101701978 0.105908755 0.108560232 0.112134063 0.113159441 0.116607984 0.118218798 0.122187233 0.129694079 0.132371695 0.138031938 0.141825313 0.145370557 0.146770002 0.154689642 0.158087293 0.165124985 0.171151851 0.177748709 0.186602236 0.191225825 0.193617331 0.195327759 0.207697432 0.210728647 0.222059024 0.229404485 0.241900255 0.247881941 0.285965626 0.300827055 0.317187089 0.360888255 0.381392728 0.391385760 0.429583911 0.474388128 0.540731527 0.552697315 0.595443135 0.608987825 0.628036324 0.663705070 0.725673757 0.751864346 0.764307099 0.770716213 0.777376572 0.781253575 0.784840888 0.791887825 0.793973137 0.798881177 0.817002104 0.822440135 0.824933095 0.825977159 0.850394059 0.854061038 0.859286101 0.879771768 0.897337502 0.899840807 0.901709355 0.912632935 0.917675117 0.919036790 0.925202062 0.933127883 0.983861696 1.066808417 1.079274676 1.293390507</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="-4.35224821" y3="-1.84194396" z3="1.81823097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73647366" y3="-0.89396082" z3="2.21391209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73003741" y3="-1.93816241" z3="0.78329959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.25167507" y3="-1.77313799" z3="1.77479462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.79999578" y3="-3.0313873" z3="2.67069404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50621563" y3="-3.97347995" z3="2.16801231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90799941" y3="-3.04757105" z3="2.73136705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21912471" y3="-3.04680577" z3="4.08738886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11666284" y3="-3.09411821" z3="4.03802158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56036934" y3="-3.96360861" z3="4.61070361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62921437" y3="-1.83204452" z3="4.93934815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73152745" y3="-1.75729061" z3="4.95270697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2201823" y3="-0.90131087" z3="4.50912531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15460755" y3="-1.98919933" z3="6.35638939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33445696" y3="-1.61655331" z3="8.08365796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02946667" y3="-2.66186785" z3="7.88782309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91906939" y3="-1.65948222" z3="9.02056933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08557973" y3="-0.75585438" z3="8.28951746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58360611" y3="-1.08055574" z3="9.21979286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39050704" y3="0.29178671" z3="8.45885018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07691636" y3="-0.81969014" z3="7.14156291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56246164" y3="-0.51683805" z3="6.19397137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23266289" y3="-1.8721252" z3="7.00069647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16842483" y3="0.04637529" z3="7.3533602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88043826" y3="-0.15311023" z3="6.53223125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67845537" y3="-0.26868782" z3="8.28309156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88617008" y3="1.54762615" z3="7.41164717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27448406" y3="1.82076337" z3="8.28884569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82393157" y3="2.12576766" z3="7.47318719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34355581" y3="1.88356575" z3="6.50910052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74542675" y3="-2.8881341" z3="7.07541638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02591968" y3="-2.33927596" z3="8.01759003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21744538" y3="-1.14044016" z3="6.94493412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80551705" y3="-0.37144246" z3="6.28323844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14690417" y3="3.22332164" z3="8.53315359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95036612" y3="3.67344732" z3="9.1426496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76754205" y3="3.99946761" z3="7.84719687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32376602" y3="2.94802354" z3="9.21667738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64826036" y3="2.00287679" z3="7.76539376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44579434" y3="2.30702445" z3="7.06192573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82494636" y3="1.60832299" z3="7.14578111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17708218" y3="0.91081719" z3="8.68993284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97465789" y3="1.3356505" z3="9.33158334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40057395" y3="0.5564583" z3="9.38895317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83164066" y3="-0.28396328" z3="8.02936015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19474763" y3="-1.25543933" z3="8.764317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46661869" y3="-0.01447632" z3="7.15534857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3522,-1.8419,1.8182;-4.7365,-.894,2.2139;-4.73,-1.9382,.7833;-3.2517,-1.7731,1.7748;-4.8,-3.0314,2.6707;-4.5062,-3.9735,2.168;-5.908,-3.0476,2.7314;-4.2191,-3.0468,4.0874;-3.1167,-3.0941,4.038;-4.5604,-3.9636,4.6107;-4.6292,-1.832,4.9393;-5.7315,-1.7573,4.9527;-4.2202,-.9013,4.5091;-4.1546,-1.9892,6.3564;-2.3345,-1.6166,8.0837;-2.0295,-2.6619,7.8878;-2.9191,-1.6595,9.0206;-1.0856,-.7559,8.2895;-.5836,-1.0806,9.2198;-1.3905,.2918,8.4589;-.0769,-.8197,7.1416;-.5625,-.5168,6.194;.2327,-1.8721,7.0007;1.1684,.0464,7.3534;1.8804,-.1531,6.5322;1.6785,-.2687,8.2831;.8862,1.5476,7.4116;.2745,1.8208,8.2888;1.8239,2.1258,7.4732;.3436,1.8836,6.5091;-4.7454,-2.8881,7.0754;-5.0259,-2.3393,8.0176;-3.2174,-1.1404,6.9449;-2.8055,-.3714,6.2832;-3.1469,3.2233,8.5332;-3.9504,3.6734,9.1426;-2.7675,3.9995,7.8472;-2.3238,2.948,9.2167;-3.6483,2.0029,7.7654;-4.4458,2.307,7.0619;-2.8249,1.6083,7.1458;-4.1771,.9108,8.6899;-4.9747,1.3357,9.3316;-3.4006,.5565,9.389;-4.8316,-.284,8.0294;-5.1947,-1.2554,8.7643;-5.4666,-.0145,7.1553;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263524363884</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">0.008347326778 0.001770493842 0.029952637026 0.008421613566</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">-0.116585540 -0.006953643 0.000074668 0.000185376 0.000310719 0.000705762 0.000876582 0.001026895 0.001295547 0.002149970 0.002792625 0.003183115 0.003503766 0.004644298 0.005478570 0.006422428 0.006466398 0.007447275 0.008216476 0.009191291 0.010622695 0.012263183 0.014512995 0.017692666 0.018305934 0.019619571 0.021653046 0.022989897 0.025802052 0.029280345 0.033074078 0.035616453 0.039256500 0.042158681 0.043781610 0.045842168 0.046452966 0.047654567 0.051157336 0.051704307 0.052282489 0.053414600 0.053797172 0.054482785 0.057342717 0.057444843 0.058111909 0.062663647 0.062885072 0.066548315 0.070344563 0.072892160 0.074112582 0.075663347 0.077114971 0.078457551 0.082340321 0.084421374 0.086988851 0.092909147 0.094316840 0.095704550 0.101741578 0.107356164 0.109239477 0.112439101 0.113749778 0.116660834 0.118240356 0.122187651 0.129725076 0.132467705 0.138032262 0.141979395 0.145457468 0.147239471 0.154689393 0.160162613 0.165132501 0.171194510 0.177776602 0.186685941 0.191533784 0.193609000 0.195384126 0.207759506 0.210806857 0.222255413 0.230588457 0.243282654 0.248318073 0.286001122 0.300829458 0.317182440 0.361031967 0.381737957 0.391403606 0.430084580 0.475081542 0.540869119 0.552697270 0.595466432 0.608987886 0.628168167 0.664157249 0.728035757 0.751864497 0.764311440 0.770716283 0.777446745 0.783148555 0.785002279 0.791913677 0.793973170 0.800158143 0.817003661 0.822440073 0.825960458 0.826239207 0.850420001 0.854233794 0.859396485 0.879772142 0.897379121 0.900602272 0.902002343 0.914054765 0.917992682 0.919908813 0.927855454 0.933583277 0.987772648 1.067100833 1.079280202 1.293425696</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="-4.36713475" y3="-1.85890037" z3="1.81077295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72783569" y3="-0.88295888" z3="2.20869515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73979428" y3="-1.95101259" z3="0.77874809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.26509107" y3="-1.80309062" z3="1.76292324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.82126174" y3="-3.03570859" z3="2.67098865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53319008" y3="-3.97346898" z3="2.1721611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.91864332" y3="-3.05042623" z3="2.72996555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23922448" y3="-3.05344087" z3="4.08562247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13389464" y3="-3.11591584" z3="4.0292446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.57399445" y3="-3.96081003" z3="4.60595564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62575605" y3="-1.83195934" z3="4.93525747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72964299" y3="-1.74046036" z3="4.95269409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20841127" y3="-0.90792062" z3="4.50331264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14794124" y3="-1.98933214" z3="6.35143501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32976655" y3="-1.61766855" z3="8.08039341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02263737" y3="-2.66181606" z3="7.88214984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91648942" y3="-1.66412503" z3="9.01589956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.082873" y3="-0.75539987" z3="8.29152053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58135695" y3="-1.08367847" z3="9.22065251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38992599" y3="0.29070407" z3="8.46565337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0727571" y3="-0.81111955" z3="7.14450359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55748133" y3="-0.50399922" z3="6.19786829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23924582" y3="-1.86209545" z3="6.99832023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17038524" y3="0.05671349" z3="7.36287953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88375501" y3="-0.13625747" z3="6.54137712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68001361" y3="-0.26269202" z3="8.29147464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8845945" y3="1.55707996" z3="7.42960864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27198555" y3="1.82385993" z3="8.30821148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82105127" y3="2.13718788" z3="7.49476136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34146901" y3="1.89686675" z3="6.5286996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74006571" y3="-2.88743635" z3="7.06936936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02210714" y3="-2.33917794" z3="8.01115208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21132114" y3="-1.14067454" z3="6.94094241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7987722" y3="-0.37052591" z3="6.28047612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14229031" y3="3.22117103" z3="8.53357593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94811847" y3="3.67213888" z3="9.13936375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75917969" y3="3.99676429" z3="7.8490586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3223686" y3="2.94520319" z3="9.22069421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64124715" y3="2.00097152" z3="7.76387797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43596086" y3="2.30533663" z3="7.05731409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81568946" y3="1.60612041" z3="7.14747728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17401725" y3="0.90921159" z3="8.68641604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97358185" y3="1.33446616" z3="9.32533961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40034464" y3="0.55402039" z3="9.38814678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82718246" y3="-0.28504565" z3="8.02380304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19184602" y3="-1.25636688" z3="8.7578086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46078731" y3="-0.0149945" z3="7.1487856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3671,-1.8589,1.8108;-4.7278,-.883,2.2087;-4.7398,-1.951,.7787;-3.2651,-1.8031,1.7629;-4.8213,-3.0357,2.671;-4.5332,-3.9735,2.1722;-5.9186,-3.0504,2.73;-4.2392,-3.0534,4.0856;-3.1339,-3.1159,4.0292;-4.574,-3.9608,4.606;-4.6258,-1.832,4.9353;-5.7296,-1.7405,4.9527;-4.2084,-.9079,4.5033;-4.1479,-1.9893,6.3514;-2.3298,-1.6177,8.0804;-2.0226,-2.6618,7.8821;-2.9165,-1.6641,9.0159;-1.0829,-.7554,8.2915;-.5814,-1.0837,9.2207;-1.3899,.2907,8.4657;-.0728,-.8111,7.1445;-.5575,-.504,6.1979;.2392,-1.8621,6.9983;1.1704,.0567,7.3629;1.8838,-.1363,6.5414;1.68,-.2627,8.2915;.8846,1.5571,7.4296;.272,1.8239,8.3082;1.8211,2.1372,7.4948;.3415,1.8969,6.5287;-4.7401,-2.8874,7.0694;-5.0221,-2.3392,8.0112;-3.2113,-1.1407,6.9409;-2.7988,-.3705,6.2805;-3.1423,3.2212,8.5336;-3.9481,3.6721,9.1394;-2.7592,3.9968,7.8491;-2.3224,2.9452,9.2207;-3.6412,2.001,7.7639;-4.436,2.3053,7.0573;-2.8157,1.6061,7.1475;-4.174,.9092,8.6864;-4.9736,1.3345,9.3253;-3.4003,.554,9.3881;-4.8272,-.285,8.0238;-5.1918,-1.2564,8.7578;-5.4608,-.015,7.1488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263479664410</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">0.010465722491 0.002162361357 0.032763767440 0.008421744159</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">-0.116586312 -0.009293564 0.000074993 0.000186936 0.000311069 0.000705685 0.000876187 0.001026666 0.001295153 0.002150060 0.002792567 0.003183973 0.003504051 0.004644371 0.005478743 0.006422451 0.006462046 0.007444826 0.008216612 0.009239858 0.010628562 0.012263018 0.014539703 0.017687741 0.018395362 0.019728711 0.021705868 0.023010601 0.025893223 0.029281227 0.033073938 0.035616456 0.039258021 0.042226972 0.043844758 0.045882508 0.046457654 0.047659753 0.051159068 0.051705925 0.052285412 0.053415327 0.053799064 0.054556981 0.057441483 0.058083591 0.059220967 0.062825264 0.064189763 0.066555723 0.070354547 0.072905395 0.075469188 0.075929184 0.077200375 0.078526899 0.083014844 0.084479294 0.087446804 0.092909317 0.094317799 0.095731561 0.101766580 0.107873412 0.110768815 0.112735581 0.116185378 0.117777893 0.118816099 0.122506573 0.129761044 0.132567343 0.138033452 0.142086757 0.145489278 0.147577067 0.154689476 0.160943817 0.165145133 0.171208601 0.177835866 0.186684489 0.191583090 0.193775792 0.195384732 0.207762224 0.210888812 0.222261868 0.231438472 0.244732215 0.250067011 0.286019026 0.300830104 0.317181482 0.361026334 0.381800701 0.391406919 0.430256877 0.475751840 0.541559079 0.552697914 0.595849623 0.608989337 0.629364361 0.665325380 0.729220868 0.751864414 0.764314347 0.770716344 0.777474418 0.784275145 0.785720386 0.791954521 0.793973528 0.801995169 0.817006675 0.822441794 0.825973487 0.829316710 0.850488235 0.854883507 0.859961945 0.879774800 0.897447889 0.900855513 0.902971196 0.917142055 0.919054390 0.921814862 0.930279502 0.936581593 0.991108163 1.067282649 1.079289371 1.293456647</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="-4.37299912" y3="-1.86296144" z3="1.80733789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.73268432" y3="-0.90571163" z3="2.19864674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.75292225" y3="-1.95859835" z3="0.77590631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.26397544" y3="-1.82641284" z3="1.75183076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.83351323" y3="-3.03625038" z3="2.66852192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.56595385" y3="-3.98797289" z3="2.16728336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.94578133" y3="-3.02538239" z3="2.74071199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24473238" y3="-3.05462772" z3="4.08119257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14377108" y3="-3.12760159" z3="4.02353925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.59813094" y3="-3.96016599" z3="4.61170286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62148702" y3="-1.83382683" z3="4.92931566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72148272" y3="-1.73497723" z3="4.94932322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19936246" y3="-0.91451649" z3="4.4954203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14255958" y3="-1.9914233" z3="6.3456988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3257464" y3="-1.61908459" z3="8.07669889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01558037" y3="-2.66220765" z3="7.87721056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91428385" y3="-1.66841344" z3="9.01085446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08071754" y3="-0.7551114" z3="8.29340047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57961253" y3="-1.08717412" z3="9.22150679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38960123" y3="0.28951039" z3="8.47271237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0687723" y3="-0.80263486" z3="7.14756331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55281889" y3="-0.49163739" z3="6.20184674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24584313" y3="-1.85213036" z3="6.99629664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17198968" y3="0.06707736" z3="7.37232326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88680136" y3="-0.1195402" z3="6.55057011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68132691" y3="-0.25622247" z3="8.29974795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88252319" y3="1.56643111" z3="7.44702317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.26893529" y3="1.82713201" z3="8.32679208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81755229" y3="2.14857257" z3="7.51569443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33894773" y3="1.90974471" z3="6.54765035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73453366" y3="-2.88925601" z3="7.06455638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01815289" y3="-2.33972439" z3="8.00524521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20618866" y3="-1.14241641" z3="6.93582248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7931814" y3="-0.3718313" z3="6.27633094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13736406" y3="3.2190276" z3="8.53367882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94529847" y3="3.6707999" z3="9.13607628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75063229" y3="3.9942388" z3="7.8507193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32057246" y3="2.94232314" z3="9.22422706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63416597" y3="1.99915872" z3="7.76205293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42598918" y3="2.30395314" z3="7.05243707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80651438" y3="1.60376848" z3="7.14884135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17108974" y3="0.90786522" z3="8.68272101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97222926" y3="1.33406558" z3="9.31899361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40023087" y3="0.55175278" z3="9.38707329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82379015" y3="-0.28554834" z3="8.01850883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18945432" y3="-1.25731396" z3="8.75148321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45552701" y3="-0.01540826" z3="7.14226082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.373,-1.863,1.8073;-4.7327,-.9057,2.1986;-4.7529,-1.9586,.7759;-3.264,-1.8264,1.7518;-4.8335,-3.0363,2.6685;-4.566,-3.988,2.1673;-5.9458,-3.0254,2.7407;-4.2447,-3.0546,4.0812;-3.1438,-3.1276,4.0235;-4.5981,-3.9602,4.6117;-4.6215,-1.8338,4.9293;-5.7215,-1.735,4.9493;-4.1994,-.9145,4.4954;-4.1426,-1.9914,6.3457;-2.3257,-1.6191,8.0767;-2.0156,-2.6622,7.8772;-2.9143,-1.6684,9.0109;-1.0807,-.7551,8.2934;-.5796,-1.0872,9.2215;-1.3896,.2895,8.4727;-.0688,-.8026,7.1476;-.5528,-.4916,6.2018;.2458,-1.8521,6.9963;1.172,.0671,7.3723;1.8868,-.1195,6.5506;1.6813,-.2562,8.2997;.8825,1.5664,7.447;.2689,1.8271,8.3268;1.8176,2.1486,7.5157;.3389,1.9097,6.5477;-4.7345,-2.8893,7.0646;-5.0182,-2.3397,8.0052;-3.2062,-1.1424,6.9358;-2.7932,-.3718,6.2763;-3.1374,3.219,8.5337;-3.9453,3.6708,9.1361;-2.7506,3.9942,7.8507;-2.3206,2.9423,9.2242;-3.6342,1.9992,7.7621;-4.426,2.304,7.0524;-2.8065,1.6038,7.1488;-4.1711,.9079,8.6827;-4.9722,1.3341,9.319;-3.4002,.5518,9.3871;-4.8238,-.2855,8.0185;-5.1895,-1.2573,8.7515;-5.4555,-.0154,7.1423;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263458139774</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">0.018452862168 0.002366179364 0.030687003740 0.008421609680</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">-0.116592590 -0.009680092 0.000074625 0.000189712 0.000314267 0.000711116 0.000877822 0.001026974 0.001296434 0.002151835 0.002792540 0.003184614 0.003504388 0.004644307 0.005478717 0.006422445 0.006483927 0.007481703 0.008217051 0.009431784 0.010630341 0.012264385 0.014544889 0.017727123 0.018468758 0.019729166 0.021728385 0.023022460 0.026021210 0.029282112 0.033073837 0.035616743 0.039257902 0.042234038 0.043894488 0.045944542 0.046469098 0.047659389 0.051160339 0.051711965 0.052286906 0.053414147 0.053806555 0.054648053 0.057444790 0.058211542 0.059877862 0.062824066 0.065017934 0.066558109 0.070357008 0.072958924 0.075613116 0.076914994 0.077699723 0.078687774 0.083581177 0.084609795 0.088921057 0.092932623 0.094332998 0.095896207 0.101766043 0.107903749 0.111077120 0.112819222 0.116379656 0.118090903 0.120307510 0.128891810 0.130085841 0.132710132 0.138033273 0.142169971 0.145497986 0.147739013 0.154691596 0.160873794 0.165360725 0.171208815 0.177855982 0.186750054 0.191671040 0.194004855 0.195857491 0.207983188 0.210980099 0.222292626 0.231983658 0.245400410 0.253559662 0.286015627 0.300831217 0.317188903 0.361129323 0.381797180 0.391406866 0.430274352 0.476115259 0.542458680 0.552699663 0.596453972 0.608991811 0.631295703 0.666781916 0.729453310 0.751864288 0.764314737 0.770716377 0.777478425 0.784421910 0.786112932 0.791983970 0.793974112 0.804235657 0.817008607 0.822442530 0.825973921 0.830347954 0.850540694 0.855777846 0.861346164 0.879784334 0.898351248 0.900922707 0.903357564 0.917713246 0.920062783 0.927196046 0.931402165 0.949950594 0.993161837 1.067333309 1.079290534 1.293457311</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="-4.37738336" y3="-1.88019587" z3="1.79808014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71693132" y3="-0.89704458" z3="2.19392517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77055033" y3="-1.97004224" z3="0.7683402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.28474843" y3="-1.83999412" z3="1.74402818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.85523156" y3="-3.0414657" z3="2.67083177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.59664085" y3="-3.99374183" z3="2.17345186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.95520288" y3="-3.02646304" z3="2.74160554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25944795" y3="-3.06438012" z3="4.08057706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15751868" y3="-3.15023338" z3="4.01629623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61751851" y3="-3.96238888" z3="4.61223674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61593411" y3="-1.82927344" z3="4.92623937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71664023" y3="-1.71507556" z3="4.94781542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17808216" y3="-0.91574989" z3="4.4846167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13685025" y3="-1.99131898" z3="6.34145894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32168451" y3="-1.62048886" z3="8.07339476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00929602" y3="-2.6625869" z3="7.87211357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91231307" y3="-1.67319542" z3="9.00606691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07881789" y3="-0.75495862" z3="8.29535622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57824251" y3="-1.09088519" z3="9.22236933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3900016" y3="0.28807789" z3="8.47982382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06520101" y3="-0.79427971" z3="7.15072935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54860305" y3="-0.47979134" z3="6.20586612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25251286" y3="-1.84212669" z3="6.99460969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17291339" y3="0.07749994" z3="7.38149591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88916367" y3="-0.10304476" z3="6.5597067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68215139" y3="-0.24904353" z3="8.30770518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87938892" y3="1.57558643" z3="7.4634613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.26515409" y3="1.83059155" z3="8.34431657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81283539" y3="2.15965889" z3="7.53496829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3349722" y3="1.92182174" z3="6.56584433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72815732" y3="-2.89136601" z3="7.058513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01430303" y3="-2.34119101" z3="7.99954647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20102109" y3="-1.14282456" z3="6.93242225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7879094" y3="-0.37309292" z3="6.27250221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1321817" y3="3.21645363" z3="8.53367975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94192448" y3="3.66918303" z3="9.13285387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74192154" y3="3.99118413" z3="7.85221057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3184387" y3="2.93900572" z3="9.22749904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.62722741" y3="1.99701911" z3="7.76025934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.41611119" y3="2.30257067" z3="7.04769959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.79763512" y3="1.60100499" z3="7.1500899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1684389" y3="0.90613633" z3="8.67905827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97124509" y3="1.33329278" z3="9.31262218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40028086" y3="0.54927116" z3="9.38592973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81972762" y3="-0.28709666" z3="8.01261882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18679279" y3="-1.25978953" z3="8.74437747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45041943" y3="-0.01589138" z3="7.13613796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3774,-1.8802,1.7981;-4.7169,-.897,2.1939;-4.7706,-1.97,.7683;-3.2847,-1.84,1.744;-4.8552,-3.0415,2.6708;-4.5966,-3.9937,2.1735;-5.9552,-3.0265,2.7416;-4.2594,-3.0644,4.0806;-3.1575,-3.1502,4.0163;-4.6175,-3.9624,4.6122;-4.6159,-1.8293,4.9262;-5.7166,-1.7151,4.9478;-4.1781,-.9157,4.4846;-4.1369,-1.9913,6.3415;-2.3217,-1.6205,8.0734;-2.0093,-2.6626,7.8721;-2.9123,-1.6732,9.0061;-1.0788,-.755,8.2954;-.5782,-1.0909,9.2224;-1.39,.2881,8.4798;-.0652,-.7943,7.1507;-.5486,-.4798,6.2059;.2525,-1.8421,6.9946;1.1729,.0775,7.3815;1.8892,-.103,6.5597;1.6822,-.249,8.3077;.8794,1.5756,7.4635;.2652,1.8306,8.3443;1.8128,2.1597,7.535;.335,1.9218,6.5658;-4.7282,-2.8914,7.0585;-5.0143,-2.3412,7.9995;-3.201,-1.1428,6.9324;-2.7879,-.3731,6.2725;-3.1322,3.2165,8.5337;-3.9419,3.6692,9.1329;-2.7419,3.9912,7.8522;-2.3184,2.939,9.2275;-3.6272,1.997,7.7603;-4.4161,2.3026,7.0477;-2.7976,1.601,7.1501;-4.1684,.9061,8.6791;-4.9712,1.3333,9.3126;-3.4003,.5493,9.3859;-4.8197,-.2871,8.0126;-5.1868,-1.2598,8.7444;-5.4504,-.0159,7.1361;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263455837756</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">0.020814028434 0.002478232578 0.037726185824 0.008421440661</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">-0.116600158 -0.010898277 0.000074289 0.000197694 0.000316534 0.000710308 0.000877084 0.001029324 0.001298207 0.002157203 0.002792567 0.003185461 0.003504817 0.004644655 0.005478698 0.006422834 0.006491684 0.007501375 0.008217263 0.009461117 0.010629560 0.012264081 0.014551086 0.017789680 0.018467363 0.019797392 0.021731913 0.023021665 0.026004837 0.029282099 0.033073726 0.035617172 0.039258489 0.042246819 0.043888936 0.045964706 0.046470770 0.047661134 0.051165771 0.051712752 0.052286278 0.053413074 0.053808306 0.054662086 0.057446071 0.058948495 0.059895871 0.062833592 0.064946057 0.066558575 0.070356611 0.073293755 0.075624452 0.077031620 0.078080916 0.078891058 0.083644999 0.084656979 0.089697350 0.093023266 0.094353426 0.098440472 0.101786651 0.107904098 0.111076624 0.112828559 0.116374575 0.118085627 0.120357213 0.129754359 0.132617552 0.138028170 0.139221774 0.142230494 0.145501802 0.147727265 0.154691373 0.161059917 0.165792946 0.171264525 0.177855215 0.187044982 0.192559446 0.193987253 0.197473641 0.208362790 0.211250288 0.222365779 0.232323041 0.245618942 0.256530391 0.286025694 0.300834501 0.317225512 0.361281558 0.381798815 0.391406903 0.430274227 0.476157659 0.542785060 0.552699847 0.596729980 0.608992616 0.632309860 0.667513563 0.729444406 0.751864134 0.764314758 0.770716491 0.777480076 0.784420105 0.786112576 0.791987973 0.793974349 0.807316787 0.817008349 0.822442523 0.825974816 0.831772262 0.850554839 0.856451280 0.863347137 0.879794977 0.899436176 0.901763675 0.903508069 0.917793445 0.920447394 0.929843803 0.932413361 0.970551506 0.993734150 1.067342957 1.079292842 1.293479873</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="-4.39450144" y3="-1.88206006" z3="1.79741937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72589117" y3="-0.91323662" z3="2.18703909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.7834825" y3="-1.97581662" z3="0.77084056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.27569792" y3="-1.87772031" z3="1.72910367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8727398" y3="-3.04180145" z3="2.6679573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.62228408" y3="-3.99275951" z3="2.17440841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.97365514" y3="-3.01679723" z3="2.74200665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27417444" y3="-3.06932279" z3="4.07601706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17255944" y3="-3.17007762" z3="4.00822242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.63509506" y3="-3.96145203" z3="4.60898802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61034186" y3="-1.82904403" z3="4.92103084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7113485" y3="-1.69916966" z3="4.94703942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16885828" y3="-0.92232702" z3="4.48146526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12942375" y3="-1.99211228" z3="6.33611133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31692967" y3="-1.62184106" z3="8.07079361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00230599" y3="-2.66279498" z3="7.86740727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90982241" y3="-1.67790882" z3="9.0018869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07623658" y3="-0.75464002" z3="8.29798986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57596669" y3="-1.0940578" z3="9.22378291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38984242" y3="0.28673124" z3="8.48722256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06130829" y3="-0.78585475" z3="7.15439847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54416958" y3="-0.46764411" z3="6.21053001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25927674" y3="-1.83205427" z3="6.99338299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1742126" y3="0.08801968" z3="7.3911055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89190073" y3="-0.086405" z3="6.569271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68318169" y3="-0.24191991" z3="8.31632274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87663602" y3="1.58491841" z3="7.48033514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.26177828" y3="1.83395816" z3="8.36250075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80855119" y3="2.17114266" z3="7.55466211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33119144" y3="1.93410729" z3="6.58446341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72247637" y3="-2.89121058" z3="7.05224544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01040761" y3="-2.34233586" z3="7.99274408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19453606" y3="-1.14367061" z3="6.92871897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78079621" y3="-0.37285362" z3="6.26992479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12687924" y3="3.21405657" z3="8.53351672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93855452" y3="3.6677549" z3="9.12937206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73298576" y3="3.98819949" z3="7.85350345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31625379" y3="2.93581001" z3="9.23066558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.62010233" y3="1.99507206" z3="7.75820826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.40611958" y3="2.30126298" z3="7.04277347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.78857394" y3="1.59847979" z3="7.15107342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16546502" y3="0.90460374" z3="8.67497025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97042614" y3="1.3322865" z3="9.30558193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40030407" y3="0.5471506" z3="9.38477723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81529416" y3="-0.28829411" z3="8.00680953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18408686" y3="-1.26029216" z3="8.73779536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44431607" y3="-0.01674189" z3="7.12896667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3945,-1.8821,1.7974;-4.7259,-.9132,2.187;-4.7835,-1.9758,.7708;-3.2757,-1.8777,1.7291;-4.8727,-3.0418,2.668;-4.6223,-3.9928,2.1744;-5.9737,-3.0168,2.742;-4.2742,-3.0693,4.076;-3.1726,-3.1701,4.0082;-4.6351,-3.9615,4.609;-4.6103,-1.829,4.921;-5.7113,-1.6992,4.947;-4.1689,-.9223,4.4815;-4.1294,-1.9921,6.3361;-2.3169,-1.6218,8.0708;-2.0023,-2.6628,7.8674;-2.9098,-1.6779,9.0019;-1.0762,-.7546,8.298;-.576,-1.0941,9.2238;-1.3898,.2867,8.4872;-.0613,-.7859,7.1544;-.5442,-.4676,6.2105;.2593,-1.8321,6.9934;1.1742,.088,7.3911;1.8919,-.0864,6.5693;1.6832,-.2419,8.3163;.8766,1.5849,7.4803;.2618,1.834,8.3625;1.8086,2.1711,7.5547;.3312,1.9341,6.5845;-4.7225,-2.8912,7.0522;-5.0104,-2.3423,7.9927;-3.1945,-1.1437,6.9287;-2.7808,-.3729,6.2699;-3.1269,3.2141,8.5335;-3.9386,3.6678,9.1294;-2.733,3.9882,7.8535;-2.3163,2.9358,9.2307;-3.6201,1.9951,7.7582;-4.4061,2.3013,7.0428;-2.7886,1.5985,7.1511;-4.1655,.9046,8.675;-4.9704,1.3323,9.3056;-3.4003,.5472,9.3848;-4.8153,-.2883,8.0068;-5.1841,-1.2603,8.7378;-5.4443,-.0167,7.129;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263355611974</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">0.020083578449 0.003021486659 0.034310636976 0.008421687619</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">-0.116600534 -0.015785741 0.000075728 0.000198611 0.000316522 0.000712317 0.000878437 0.001033341 0.001299218 0.002166763 0.002792991 0.003190219 0.003505773 0.004644684 0.005482595 0.006423101 0.006494084 0.007503122 0.008217084 0.009658492 0.010642972 0.012266042 0.014590498 0.017811185 0.018499500 0.019997412 0.021851705 0.023054987 0.026295938 0.029282812 0.033073650 0.035617262 0.039260010 0.042314990 0.043983229 0.045966586 0.046474820 0.047664975 0.051166911 0.051712872 0.052288571 0.053414844 0.053807692 0.054665130 0.057445393 0.059622268 0.060785451 0.062861062 0.065613423 0.066584083 0.070364383 0.073846342 0.075630203 0.077047041 0.078108440 0.078901659 0.083652120 0.084653643 0.089644764 0.093067746 0.094354378 0.101641609 0.103552188 0.107923832 0.111091250 0.112828091 0.116394044 0.118118243 0.121930896 0.129828973 0.132793190 0.138032859 0.142210566 0.144970669 0.145994744 0.152381146 0.154725193 0.161160494 0.166594865 0.171450059 0.177980366 0.187291211 0.193504410 0.194785398 0.201211417 0.208581503 0.211955106 0.222375549 0.232810754 0.245942928 0.260352883 0.286020850 0.300834991 0.317221729 0.361304299 0.381797325 0.391408034 0.430274886 0.476157743 0.542773687 0.552700276 0.596719220 0.608993099 0.632312422 0.667593089 0.729446374 0.751864005 0.764315022 0.770716530 0.777499900 0.784522922 0.787068923 0.791995450 0.793975851 0.810189848 0.817009995 0.822449815 0.825976511 0.841518798 0.850571605 0.857307618 0.869006130 0.879830796 0.899861227 0.902528428 0.904059299 0.917830008 0.920542996 0.930301869 0.933498850 0.992436902 0.993989566 1.067911597 1.079383061 1.293535624</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="-4.39522384" y3="-1.90252447" z3="1.78705999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71334337" y3="-0.91026484" z3="2.17910053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.79131245" y3="-1.98590657" z3="0.76247899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30332197" y3="-1.88604244" z3="1.72510098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.88584525" y3="-3.04727902" z3="2.66893908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.65659472" y3="-4.01277462" z3="2.17112281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.99640196" y3="-2.99830931" z3="2.75407884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28004131" y3="-3.0703725" z3="4.07356037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1841088" y3="-3.17908229" z3="4.00248708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.65878541" y3="-3.9595397" z3="4.61665329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60713359" y3="-1.83107388" z3="4.9154697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70090156" y3="-1.69705279" z3="4.9425256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.15697528" y3="-0.92812939" z3="4.47114414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1245452" y3="-1.99347212" z3="6.33020908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31292871" y3="-1.62359802" z3="8.06742298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99516261" y3="-2.66344645" z3="7.86274487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9075445" y3="-1.68271809" z3="8.9971693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07418507" y3="-0.7545473" z3="8.30023515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5742459" y3="-1.09726327" z3="9.22513573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38986889" y3="0.2852495" z3="8.49426784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05748527" y3="-0.77779422" z3="7.15790992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53983201" y3="-0.45610727" z3="6.21494053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26593792" y3="-1.82240928" z3="6.99218718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17544067" y3="0.09823979" z3="7.40049444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89463827" y3="-0.07015632" z3="6.57862462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68411456" y3="-0.23491067" z3="8.324798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87365658" y3="1.59397086" z3="7.49681532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25784514" y3="1.83698401" z3="8.38013733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80394535" y3="2.18261141" z3="7.57417786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32741363" y3="1.94596524" z3="6.60239618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71743654" y3="-2.89256827" z3="7.04677566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.00642313" y3="-2.34305466" z3="7.98636513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18945604" y3="-1.14525681" z3="6.92399103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77452031" y3="-0.37368344" z3="6.26679977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12152561" y3="3.21156391" z3="8.53334704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93503245" y3="3.66617138" z3="9.12603119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72405363" y3="3.98522752" z3="7.85484313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31393987" y3="2.93238736" z3="9.23365458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61305131" y3="1.99308354" z3="7.75618222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.39637793" y3="2.29990678" z3="7.03806486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.77970865" y3="1.5958764" z3="7.15194238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16244706" y3="0.90310076" z3="8.67104464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96924952" y3="1.33149135" z3="9.29873873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40019467" y3="0.54499921" z3="9.38363622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81133439" y3="-0.28915658" z3="8.00115354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18145848" y3="-1.26150379" z3="8.73129469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43847889" y3="-0.01749334" z3="7.12209932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3952,-1.9025,1.7871;-4.7133,-.9103,2.1791;-4.7913,-1.9859,.7625;-3.3033,-1.886,1.7251;-4.8858,-3.0473,2.6689;-4.6566,-4.0128,2.1711;-5.9964,-2.9983,2.7541;-4.28,-3.0704,4.0736;-3.1841,-3.1791,4.0025;-4.6588,-3.9595,4.6167;-4.6071,-1.8311,4.9155;-5.7009,-1.6971,4.9425;-4.157,-.9281,4.4711;-4.1245,-1.9935,6.3302;-2.3129,-1.6236,8.0674;-1.9952,-2.6634,7.8627;-2.9075,-1.6827,8.9972;-1.0742,-.7545,8.3002;-.5742,-1.0973,9.2251;-1.3899,.2852,8.4943;-.0575,-.7778,7.1579;-.5398,-.4561,6.2149;.2659,-1.8224,6.9922;1.1754,.0982,7.4005;1.8946,-.0702,6.5786;1.6841,-.2349,8.3248;.8737,1.594,7.4968;.2578,1.837,8.3801;1.8039,2.1826,7.5742;.3274,1.946,6.6024;-4.7174,-2.8926,7.0468;-5.0064,-2.3431,7.9864;-3.1895,-1.1453,6.924;-2.7745,-.3737,6.2668;-3.1215,3.2116,8.5333;-3.935,3.6662,9.126;-2.7241,3.9852,7.8548;-2.3139,2.9324,9.2337;-3.6131,1.9931,7.7562;-4.3964,2.2999,7.0381;-2.7797,1.5959,7.1519;-4.1624,.9031,8.671;-4.9692,1.3315,9.2987;-3.4002,.545,9.3836;-4.8113,-.2892,8.0012;-5.1815,-1.2615,8.7313;-5.4385,-.0175,7.1221;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263350028082</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">0.018842537951 0.002997678362 0.029056074615 0.008421745359</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">-0.116600979 -0.011908939 0.000075755 0.000200267 0.000316653 0.000715368 0.000878580 0.001034449 0.001324189 0.002175693 0.002793008 0.003220724 0.003507794 0.004651378 0.005482767 0.006423301 0.006498152 0.007506741 0.008217028 0.009961268 0.010683369 0.012268741 0.014624240 0.017810489 0.018537967 0.020051630 0.021922384 0.023077689 0.026668931 0.029283939 0.033073587 0.035617244 0.039260639 0.042330635 0.044040472 0.046003459 0.046485821 0.047665424 0.051166786 0.051716653 0.052290002 0.053414403 0.053809349 0.054698257 0.057444668 0.059637918 0.061852031 0.062911792 0.066342664 0.066833110 0.070378704 0.074198954 0.075630980 0.077045034 0.078113070 0.078926064 0.083732637 0.084664907 0.090055495 0.093076430 0.094385939 0.101695712 0.105371763 0.107925030 0.111098951 0.112827540 0.116394680 0.118129329 0.123169536 0.129896121 0.133024355 0.138033641 0.142312302 0.144944976 0.145996162 0.154593335 0.156822109 0.165137390 0.169158148 0.172077687 0.178384871 0.187373222 0.193516163 0.196337996 0.207175912 0.208673152 0.214736419 0.222395436 0.233481864 0.246279439 0.263739829 0.286016977 0.300839227 0.317223229 0.361332353 0.381813744 0.391412071 0.430291309 0.476177161 0.542960189 0.552701968 0.596803053 0.608994422 0.632382911 0.667611904 0.729478594 0.751863910 0.764315035 0.770716828 0.777524230 0.784615902 0.789185233 0.792066692 0.793985174 0.811778429 0.817015453 0.822457052 0.825978078 0.849750225 0.850852370 0.858312085 0.879700399 0.888677339 0.900425854 0.902515647 0.905780773 0.917837932 0.920615197 0.930422403 0.933757946 0.993543024 1.009866798 1.069267650 1.079577825 1.293547602</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="-4.40772471" y3="-1.9034614" z3="1.78398328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71591753" y3="-0.92332114" z3="2.17226706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.81484422" y3="-1.9953436" z3="0.75921246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30084349" y3="-1.91116017" z3="1.71076768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.90902806" y3="-3.0460187" z3="2.66927911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.68565079" y3="-4.00968043" z3="2.17799262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.00247162" y3="-3.00129274" z3="2.75220281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29608821" y3="-3.07858809" z3="4.07221303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19742405" y3="-3.20114548" z3="3.99482195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.67205429" y3="-3.95943231" z3="4.61415849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60114463" y3="-1.82910288" z3="4.91238002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70058405" y3="-1.674731" z3="4.94318859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.14041902" y3="-0.93354061" z3="4.46150288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11859906" y3="-1.99453716" z3="6.32634235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30871028" y3="-1.62526835" z3="8.06378054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98817822" y3="-2.66394741" z3="7.85744323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90560796" y3="-1.68795571" z3="8.9918681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07233181" y3="-0.75446504" z3="8.30232225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57320629" y3="-1.10090181" z3="9.22628937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39032591" y3="0.28360499" z3="8.5013614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05357142" y3="-0.76936712" z3="7.16163336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53502777" y3="-0.44414945" z3="6.21940876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27290591" y3="-1.812259" z3="6.99112577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17663852" y3="0.1088647" z3="7.41074463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89732572" y3="-0.05314883" z3="6.58891262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68511455" y3="-0.22766768" z3="8.33388051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87049471" y3="1.603247" z3="7.51458061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25369877" y3="1.84001117" z3="8.39883289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79897516" y3="2.19430495" z3="7.59528626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32356767" y3="1.95814542" z3="6.62175619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7113866" y3="-2.89476455" z3="7.04187749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.00254049" y3="-2.34361613" z3="7.9809087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1839378" y3="-1.14655795" z3="6.91982818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76909302" y3="-0.37602202" z3="6.2621323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11554271" y3="3.20903246" z3="8.53278724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93082519" y3="3.66474756" z3="9.12213394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71428614" y3="3.98216676" z3="7.85589292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31115285" y3="2.928906" z3="9.23637994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.60546239" y3="1.99106381" z3="7.75375992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.38577303" y3="2.29867752" z3="7.032695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.77028485" y3="1.59303149" z3="7.15263628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15935838" y3="0.90174319" z3="8.66678435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96774465" y3="1.33136469" z3="9.29148977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40006986" y3="0.54291956" z3="9.38212171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80730818" y3="-0.29011164" z3="7.9950472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17878739" y3="-1.26325948" z3="8.72399626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4328981" y3="-0.01767607" z3="7.11534185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4077,-1.9035,1.784;-4.7159,-.9233,2.1723;-4.8148,-1.9953,.7592;-3.3008,-1.9112,1.7108;-4.909,-3.046,2.6693;-4.6857,-4.0097,2.178;-6.0025,-3.0013,2.7522;-4.2961,-3.0786,4.0722;-3.1974,-3.2011,3.9948;-4.6721,-3.9594,4.6142;-4.6011,-1.8291,4.9124;-5.7006,-1.6747,4.9432;-4.1404,-.9335,4.4615;-4.1186,-1.9945,6.3263;-2.3087,-1.6253,8.0638;-1.9882,-2.6639,7.8574;-2.9056,-1.688,8.9919;-1.0723,-.7545,8.3023;-.5732,-1.1009,9.2263;-1.3903,.2836,8.5014;-.0536,-.7694,7.1616;-.535,-.4441,6.2194;.2729,-1.8123,6.9911;1.1766,.1089,7.4107;1.8973,-.0531,6.5889;1.6851,-.2277,8.3339;.8705,1.6032,7.5146;.2537,1.84,8.3988;1.799,2.1943,7.5953;.3236,1.9581,6.6218;-4.7114,-2.8948,7.0419;-5.0025,-2.3436,7.9809;-3.1839,-1.1466,6.9198;-2.7691,-.376,6.2621;-3.1155,3.209,8.5328;-3.9308,3.6647,9.1221;-2.7143,3.9822,7.8559;-2.3112,2.9289,9.2364;-3.6055,1.9911,7.7538;-4.3858,2.2987,7.0327;-2.7703,1.593,7.1526;-4.1594,.9017,8.6668;-4.9677,1.3314,9.2915;-3.4001,.5429,9.3821;-4.8073,-.2901,7.995;-5.1788,-1.2633,8.724;-5.4329,-.0177,7.1153;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263484075140</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">0.011542149551 0.002028674579 0.030358081562 0.008420863610</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">-0.116602069 -0.007319307 0.000077372 0.000200037 0.000316917 0.000714920 0.000891143 0.001035195 0.001369054 0.002179231 0.002793152 0.003252068 0.003512289 0.004662923 0.005483968 0.006423672 0.006497482 0.007538369 0.008216869 0.009999631 0.010696759 0.012269236 0.014648163 0.017809198 0.018540050 0.020068668 0.021941901 0.023080410 0.026778372 0.029284185 0.033073537 0.035617234 0.039260962 0.042330513 0.044037893 0.045996783 0.046484446 0.047673893 0.051166926 0.051715403 0.052289644 0.053412387 0.053808136 0.054700405 0.057444023 0.059835839 0.062269738 0.063080280 0.066310697 0.066830363 0.070380926 0.074210893 0.075630175 0.077051547 0.078189509 0.079095063 0.083841157 0.084692343 0.091026841 0.093075932 0.094469660 0.101693111 0.105244221 0.107945922 0.111099033 0.112827080 0.116406105 0.118129180 0.123140080 0.129909257 0.133093145 0.138034634 0.142460659 0.145097976 0.146109987 0.154594309 0.157027127 0.166457996 0.171063292 0.174907635 0.179660227 0.187390984 0.193529862 0.197436641 0.208598917 0.209683283 0.219486304 0.222632235 0.234423254 0.246497206 0.265212100 0.286010990 0.300848157 0.317229765 0.361423642 0.381833259 0.391415863 0.430305355 0.476176536 0.543013520 0.552701909 0.596812045 0.608994517 0.632383275 0.667966458 0.729622966 0.751864104 0.764315027 0.770717037 0.777539008 0.784653530 0.791447045 0.792904090 0.794053632 0.814105295 0.817029525 0.822472276 0.825979939 0.850264583 0.851755248 0.858721757 0.879754491 0.898330978 0.901536624 0.903306666 0.912273164 0.917840042 0.921684845 0.933166661 0.934214032 0.993693001 1.011829327 1.069615206 1.079613866 1.293556893</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="-4.41799596" y3="-1.91951089" z3="1.77964005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70971783" y3="-0.92261141" z3="2.16787629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.82278896" y3="-2.00314003" z3="0.75875685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.31469737" y3="-1.93683563" z3="1.70338068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.92220826" y3="-3.05368164" z3="2.6676518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.70950767" y3="-4.01361483" z3="2.17837857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.0328297" y3="-2.97878632" z3="2.76040643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.30751373" y3="-3.08536037" z3="4.06814404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21208538" y3="-3.22067983" z3="3.98670115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.69528272" y3="-3.96082667" z3="4.61829225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59580055" y3="-1.82601817" z3="4.90613065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68656557" y3="-1.66655587" z3="4.93893879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12743673" y3="-0.93645227" z3="4.45452608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11111528" y3="-1.99492926" z3="6.32011511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3038749" y3="-1.62686979" z3="8.06053646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98088947" y3="-2.66421357" z3="7.85175816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90288326" y3="-1.6934875" z3="8.98700118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07009849" y3="-0.75416958" z3="8.30442645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57146556" y3="-1.10363196" z3="9.22740262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39103013" y3="0.28213889" z3="8.50764805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04969995" y3="-0.76120996" z3="7.16541568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53050057" y3="-0.43321629" z3="6.22392877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28035726" y3="-1.80223951" z3="6.99080445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17726048" y3="0.11957253" z3="7.42045284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89962589" y3="-0.03627418" z3="6.59899162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68556855" y3="-0.21964919" z3="8.34259714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86612987" y3="1.61229343" z3="7.53093295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24820226" y3="1.84315905" z3="8.4158393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79263512" y3="2.20577645" z3="7.61463355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31836318" y3="1.96939216" z3="6.63963641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.70463948" y3="-2.89545538" z3="7.03458045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99846482" y3="-2.34523801" z3="7.97390791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17758847" y3="-1.14720189" z3="6.91591605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76226164" y3="-0.37596425" z3="6.25887437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11013482" y3="3.20624355" z3="8.53211536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9269854" y3="3.66301154" z3="9.11844056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70549352" y3="3.97876567" z3="7.85660675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30865356" y3="2.92518392" z3="9.23861001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59860941" y3="1.98878147" z3="7.75148686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.37619067" y3="2.29709541" z3="7.02780958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.76179601" y3="1.59002314" z3="7.1531764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15643161" y3="0.89994264" z3="8.66268366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96673596" y3="1.3302403" z3="9.28462174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39991926" y3="0.54065897" z3="9.38067512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8027771" y3="-0.29176963" z3="7.9891518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17589614" y3="-1.26448317" z3="8.71724867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42706076" y3="-0.0188648" z3="7.10850216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.418,-1.9195,1.7796;-4.7097,-.9226,2.1679;-4.8228,-2.0031,.7588;-3.3147,-1.9368,1.7034;-4.9222,-3.0537,2.6677;-4.7095,-4.0136,2.1784;-6.0328,-2.9788,2.7604;-4.3075,-3.0854,4.0681;-3.2121,-3.2207,3.9867;-4.6953,-3.9608,4.6183;-4.5958,-1.826,4.9061;-5.6866,-1.6666,4.9389;-4.1274,-.9365,4.4545;-4.1111,-1.9949,6.3201;-2.3039,-1.6269,8.0605;-1.9809,-2.6642,7.8518;-2.9029,-1.6935,8.987;-1.0701,-.7542,8.3044;-.5715,-1.1036,9.2274;-1.391,.2821,8.5076;-.0497,-.7612,7.1654;-.5305,-.4332,6.2239;.2804,-1.8022,6.9908;1.1773,.1196,7.4205;1.8996,-.0363,6.599;1.6856,-.2196,8.3426;.8661,1.6123,7.5309;.2482,1.8432,8.4158;1.7926,2.2058,7.6146;.3184,1.9694,6.6396;-4.7046,-2.8955,7.0346;-4.9985,-2.3452,7.9739;-3.1776,-1.1472,6.9159;-2.7623,-.376,6.2589;-3.1101,3.2062,8.5321;-3.927,3.663,9.1184;-2.7055,3.9788,7.8566;-2.3087,2.9252,9.2386;-3.5986,1.9888,7.7515;-4.3762,2.2971,7.0278;-2.7618,1.59,7.1532;-4.1564,.8999,8.6627;-4.9667,1.3302,9.2846;-3.3999,.5407,9.3807;-4.8028,-.2918,7.9892;-5.1759,-1.2645,8.7172;-5.4271,-.0189,7.1085;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263443858914</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">0.013372854480 0.002308020232 0.049225535857 0.008421359620</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">-0.116601497 -0.011834107 0.000082133 0.000201633 0.000316910 0.000714515 0.000896905 0.001036114 0.001385056 0.002179086 0.002793502 0.003257054 0.003518351 0.004666274 0.005491244 0.006423678 0.006518194 0.007576077 0.008219100 0.010070619 0.010704648 0.012269142 0.014647143 0.017807392 0.018546852 0.020065754 0.021940337 0.023083802 0.026776397 0.029284660 0.033073489 0.035617808 0.039261111 0.042329871 0.044051882 0.046195756 0.046623503 0.047732857 0.051174295 0.051716084 0.052289322 0.053410177 0.053808597 0.054724930 0.057443340 0.060011122 0.062277426 0.063222606 0.066543387 0.067678921 0.070381375 0.074284258 0.075631183 0.077069171 0.078258611 0.079311537 0.083923451 0.084731290 0.092747230 0.093207351 0.094870847 0.101728350 0.107437535 0.108720867 0.111107192 0.112828687 0.116501584 0.118167910 0.123615689 0.129908430 0.133089863 0.138033579 0.142578938 0.145274101 0.146449625 0.154595925 0.157476590 0.167703491 0.171334244 0.175915487 0.181621938 0.187417154 0.193556932 0.198028223 0.208617335 0.210357392 0.222081043 0.225832033 0.236747745 0.246782046 0.265071940 0.286103343 0.300863538 0.317244755 0.361493926 0.381894073 0.391420379 0.430323805 0.476218970 0.543108943 0.552702636 0.596962730 0.608995458 0.633359688 0.669885765 0.729806307 0.751864222 0.764316100 0.770717087 0.777548811 0.784661149 0.791771518 0.793888076 0.795167648 0.816972483 0.821024734 0.822738493 0.825998896 0.850270718 0.851791519 0.858792606 0.879764037 0.899127347 0.901878101 0.903608639 0.915379107 0.917840018 0.922734357 0.933453128 0.941616685 0.994452951 1.012582097 1.069666458 1.079640976 1.293566482</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="-4.42514982" y3="-1.92318259" z3="1.7732408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70937554" y3="-0.93062904" z3="2.15644226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.83399114" y3="-2.01039472" z3="0.75324798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.32422725" y3="-1.95243793" z3="1.69611985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.94399586" y3="-3.04533122" z3="2.67168054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.75873321" y3="-4.03562559" z3="2.17571709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03273626" y3="-2.97808608" z3="2.76565068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31615148" y3="-3.08505258" z3="4.06694538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22292029" y3="-3.23257872" z3="3.98338365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.71323331" y3="-3.95682624" z3="4.61715101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58868605" y3="-1.83126999" z3="4.90175986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68539677" y3="-1.65133718" z3="4.93663998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.11686252" y3="-0.94692221" z3="4.44977409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.10495975" y3="-1.99723981" z3="6.31497531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2991941" y3="-1.62875262" z3="8.05699186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9728623" y3="-2.6647918" z3="7.84645038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9002247" y3="-1.69882578" z3="8.98184114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06783203" y3="-0.75397798" z3="8.30659448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56988736" y3="-1.10614901" z3="9.22896178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39136758" y3="0.28062471" z3="8.5138489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04531642" y3="-0.75333968" z3="7.16937684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52519802" y3="-0.42230781" z3="6.22841993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28800999" y3="-1.79265489" z3="6.99072026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1785444" y3="0.12999852" z3="7.43069659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.90280478" y3="-0.01945445" z3="6.60960585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68626978" y3="-0.21226215" z3="8.35217162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86241718" y3="1.62125038" z3="7.54811845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24261902" y3="1.84556774" z3="8.43365197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78697234" y3="2.21752498" z3="7.63579153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31439153" y3="1.98095522" z3="6.65786083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.69998567" y3="-2.89639175" z3="7.02944871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99417461" y3="-2.34652878" z3="7.96720952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17174803" y3="-1.14891587" z3="6.9112679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75535399" y3="-0.37712558" z3="6.25537169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10434169" y3="3.20378644" z3="8.53114792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92273017" y3="3.66158593" z3="9.11454681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.69628454" y3="3.97571486" z3="7.85700798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30573476" y3="2.92176258" z3="9.24054131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59150342" y3="1.98684993" z3="7.74890074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.36650045" y3="2.29582397" z3="7.02274412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.75316893" y3="1.58730923" z3="7.153278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15314492" y3="0.89859198" z3="8.65832638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9652466" y3="1.32951185" z3="9.27749087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39943443" y3="0.53874706" z3="9.37899035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79833956" y3="-0.29266521" z3="7.98329446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17270617" y3="-1.26546264" z3="8.7106679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42081334" y3="-0.01974817" z3="7.10128629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4251,-1.9232,1.7732;-4.7094,-.9306,2.1564;-4.834,-2.0104,.7532;-3.3242,-1.9524,1.6961;-4.944,-3.0453,2.6717;-4.7587,-4.0356,2.1757;-6.0327,-2.9781,2.7657;-4.3162,-3.0851,4.0669;-3.2229,-3.2326,3.9834;-4.7132,-3.9568,4.6172;-4.5887,-1.8313,4.9018;-5.6854,-1.6513,4.9366;-4.1169,-.9469,4.4498;-4.105,-1.9972,6.315;-2.2992,-1.6288,8.057;-1.9729,-2.6648,7.8465;-2.9002,-1.6988,8.9818;-1.0678,-.754,8.3066;-.5699,-1.1061,9.229;-1.3914,.2806,8.5138;-.0453,-.7533,7.1694;-.5252,-.4223,6.2284;.288,-1.7927,6.9907;1.1785,.13,7.4307;1.9028,-.0195,6.6096;1.6863,-.2123,8.3522;.8624,1.6213,7.5481;.2426,1.8456,8.4337;1.787,2.2175,7.6358;.3144,1.981,6.6579;-4.7,-2.8964,7.0294;-4.9942,-2.3465,7.9672;-3.1717,-1.1489,6.9113;-2.7554,-.3771,6.2554;-3.1043,3.2038,8.5311;-3.9227,3.6616,9.1145;-2.6963,3.9757,7.857;-2.3057,2.9218,9.2405;-3.5915,1.9868,7.7489;-4.3665,2.2958,7.0227;-2.7532,1.5873,7.1533;-4.1531,.8986,8.6583;-4.9652,1.3295,9.2775;-3.3994,.5387,9.379;-4.7983,-.2927,7.9833;-5.1727,-1.2655,8.7107;-5.4208,-.0197,7.1013;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263231108700</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">0.017601409586 0.003541333042 0.027273763114 0.007207203990</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">-0.116613641 -0.019398515 0.000085588 0.000206016 0.000317675 0.000714487 0.000910174 0.001036674 0.001429512 0.002201844 0.002793367 0.003331422 0.003528189 0.004699075 0.005491024 0.006424793 0.006516386 0.007590420 0.008226422 0.010145103 0.010754059 0.012269980 0.014696665 0.017818265 0.018564481 0.020098662 0.021951593 0.023094351 0.026779319 0.029285937 0.033073337 0.035618175 0.039261156 0.042332760 0.044048987 0.046336163 0.046981012 0.047844409 0.051179793 0.051715883 0.052288730 0.053410160 0.053808349 0.054874136 0.057442555 0.060023625 0.062355784 0.063226230 0.066558721 0.070088771 0.070530877 0.075201428 0.075646936 0.077119472 0.078312095 0.079420440 0.083927337 0.084738837 0.093026729 0.093917689 0.096908290 0.101763831 0.107784168 0.111089551 0.112815590 0.115011162 0.117338589 0.118669152 0.126303617 0.129908785 0.133090840 0.138032804 0.142731672 0.145355587 0.146865165 0.154614166 0.160182833 0.170767417 0.172462204 0.175877460 0.183142625 0.187471035 0.193590121 0.198304845 0.208616484 0.210580902 0.222223366 0.229273910 0.242734772 0.248942198 0.265188231 0.286456502 0.300881182 0.317322066 0.361503908 0.381960902 0.391426787 0.430368119 0.476553132 0.543899922 0.552704322 0.597595280 0.608996905 0.636430203 0.674906203 0.729909290 0.751864056 0.764318369 0.770717179 0.777559736 0.784661817 0.791838327 0.793925545 0.796023071 0.816997459 0.822410332 0.825963706 0.844469709 0.851113793 0.854408747 0.858797552 0.879772600 0.899394563 0.902934653 0.904047994 0.917532190 0.917888675 0.923360632 0.933458759 0.950460428 0.994646900 1.019747761 1.069997940 1.079792188 1.293575147</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="-4.43360183" y3="-1.93618824" z3="1.76965715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7082091" y3="-0.93875896" z3="2.15203731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.8517974" y3="-2.01814706" z3="0.74890148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33385175" y3="-1.971634" z3="1.68911324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95577135" y3="-3.05928876" z3="2.66710823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.76442758" y3="-4.0168101" z3="2.18324428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06001003" y3="-2.96782725" z3="2.77071168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32878997" y3="-3.09228791" z3="4.06371202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23832353" y3="-3.24418968" z3="3.97444679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.72334356" y3="-3.95612338" z3="4.62007298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58931105" y3="-1.82844835" z3="4.89903615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67800903" y3="-1.64503149" z3="4.93548398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10153498" y3="-0.94921118" z3="4.43766431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1016079" y3="-1.9980299" z3="6.31151543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29573828" y3="-1.63051309" z3="8.05371716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96667917" y3="-2.66544787" z3="7.84194188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89836558" y3="-1.70351239" z3="8.97726708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06635552" y3="-0.75407225" z3="8.30814527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56925011" y3="-1.10878813" z3="9.2300656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39179238" y3="0.27910713" z3="8.51907494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04177494" y3="-0.74679642" z3="7.17263382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52067907" y3="-0.41314953" z3="6.23205143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29416454" y3="-1.78470649" z3="6.99049123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17960946" y3="0.1385956" z3="7.43962492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.905358" y3="-0.00534287" z3="6.61882443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68690298" y3="-0.20641428" z3="8.36035289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85941459" y3="1.62863072" z3="7.56319388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23793264" y3="1.84727117" z3="8.44897935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78216863" y3="2.22726032" z3="7.65465675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31151414" y3="1.99078182" z3="6.67376708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.69513675" y3="-2.89862046" z3="7.026074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99082667" y3="-2.34628648" z3="7.96358221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16762806" y3="-1.15056126" z3="6.90744761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75074994" y3="-0.37957955" z3="6.25141552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.0990814" y3="3.20180091" z3="8.53006605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91869392" y3="3.66058041" z3="9.11097813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.68809034" y3="3.97323469" z3="7.85709815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30289749" y3="2.91902791" z3="9.24190001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58525411" y3="1.98526529" z3="7.74645648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.35806591" y3="2.29493376" z3="7.0182477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.74566622" y3="1.58505576" z3="7.15303291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1502314" y3="0.89749484" z3="8.65451822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96363617" y3="1.32929165" z3="9.2712518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39881572" y3="0.53730205" z3="9.37735802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79462425" y3="-0.29352887" z3="7.9780868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17009216" y3="-1.26687793" z3="8.70476709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41583439" y3="-0.02012259" z3="7.09557842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4336,-1.9362,1.7697;-4.7082,-.9388,2.152;-4.8518,-2.0181,.7489;-3.3339,-1.9716,1.6891;-4.9558,-3.0593,2.6671;-4.7644,-4.0168,2.1832;-6.06,-2.9678,2.7707;-4.3288,-3.0923,4.0637;-3.2383,-3.2442,3.9744;-4.7233,-3.9561,4.6201;-4.5893,-1.8284,4.899;-5.678,-1.645,4.9355;-4.1015,-.9492,4.4377;-4.1016,-1.998,6.3115;-2.2957,-1.6305,8.0537;-1.9667,-2.6654,7.8419;-2.8984,-1.7035,8.9773;-1.0664,-.7541,8.3081;-.5693,-1.1088,9.2301;-1.3918,.2791,8.5191;-.0418,-.7468,7.1726;-.5207,-.4131,6.2321;.2942,-1.7847,6.9905;1.1796,.1386,7.4396;1.9054,-.0053,6.6188;1.6869,-.2064,8.3604;.8594,1.6286,7.5632;.2379,1.8473,8.449;1.7822,2.2273,7.6547;.3115,1.9908,6.6738;-4.6951,-2.8986,7.0261;-4.9908,-2.3463,7.9636;-3.1676,-1.1506,6.9074;-2.7507,-.3796,6.2514;-3.0991,3.2018,8.5301;-3.9187,3.6606,9.111;-2.6881,3.9732,7.8571;-2.3029,2.919,9.2419;-3.5853,1.9853,7.7465;-4.3581,2.2949,7.0182;-2.7457,1.5851,7.153;-4.1502,.8975,8.6545;-4.9636,1.3293,9.2713;-3.3988,.5373,9.3774;-4.7946,-.2935,7.9781;-5.1701,-1.2669,8.7048;-5.4158,-.0201,7.0956;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263362081597</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">0.015591379804 0.002908631871 0.038022907053 0.008421582166</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">-0.116632657 -0.013381986 0.000093229 0.000213226 0.000321875 0.000718927 0.000949847 0.001045224 0.001486626 0.002234757 0.002793247 0.003411709 0.003566902 0.004770423 0.005491595 0.006427678 0.006522384 0.007650370 0.008245327 0.010294926 0.010770157 0.012270254 0.014785066 0.017816751 0.018572921 0.020147035 0.021974073 0.023094631 0.026781663 0.029285827 0.033073580 0.035618155 0.039261130 0.042335949 0.044089221 0.046355811 0.046990612 0.047837639 0.051180278 0.051717552 0.052289191 0.053414705 0.053808410 0.054983312 0.057443135 0.060027119 0.062455163 0.063558704 0.066565039 0.070217414 0.070746688 0.075613949 0.076462953 0.077354399 0.078357697 0.079400693 0.083983670 0.084758891 0.093070617 0.093973343 0.098968546 0.101769528 0.107776247 0.111086821 0.112821802 0.115718108 0.117816045 0.120027097 0.128463880 0.129912362 0.133114868 0.138031878 0.142828846 0.145369676 0.146928398 0.154629095 0.163037045 0.171348295 0.175375533 0.181327894 0.184243785 0.187488324 0.193646371 0.198514088 0.208642393 0.210625212 0.222232101 0.230363844 0.244818816 0.256188162 0.265171164 0.286787603 0.300911507 0.317435856 0.361516873 0.381984350 0.391432359 0.430460910 0.477135204 0.545077548 0.552704517 0.598178584 0.608997573 0.638720885 0.677570196 0.730081406 0.751863860 0.764320553 0.770717472 0.777568235 0.784661905 0.791848538 0.793925193 0.796012229 0.816999187 0.822419138 0.825965814 0.848150187 0.851226587 0.858787481 0.879165355 0.880030209 0.899396371 0.903044337 0.909426492 0.917818260 0.922113688 0.929997531 0.934124256 0.959692500 0.995593350 1.031700923 1.070203113 1.080126822 1.293697544</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">54</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.44529441" y3="-1.94260941" z3="1.76444619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70184433" y3="-0.93615626" z3="2.15102223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.86663912" y3="-2.02788005" z3="0.74907432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.34036507" y3="-1.99577802" z3="1.67176386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.97089158" y3="-3.05050617" z3="2.67049494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.80245049" y3="-4.03781244" z3="2.18174952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06758978" y3="-2.95237457" z3="2.77354419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3388608" y3="-3.09649887" z3="4.06188602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.24535013" y3="-3.26900686" z3="3.96771399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.74851462" y3="-3.95733214" z3="4.62268975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58009687" y3="-1.82432463" z3="4.89328855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66839012" y3="-1.62844055" z3="4.9337502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.09230528" y3="-0.95256018" z3="4.4340047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09418357" y3="-1.99859283" z3="6.3065913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29080563" y3="-1.6325011" z3="8.05080161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.95934902" y3="-2.6661225" z3="7.83693354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89539704" y3="-1.70932357" z3="8.97276833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06427134" y3="-0.75404245" z3="8.31002978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56772326" y3="-1.11130186" z3="9.23114806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39285687" y3="0.27736864" z3="8.52454188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03788892" y3="-0.73916782" z3="7.17652318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51601668" y3="-0.40350046" z3="6.23642772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30203319" y3="-1.77514214" z3="6.99094252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17985828" y3="0.14909653" z3="7.44945608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.90746026" y3="0.0111478" z3="6.62949586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68697129" y3="-0.19792078" z3="8.36927111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85420431" y3="1.63717863" z3="7.57885354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23076412" y3="1.8501457" z3="8.46423891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77461301" y3="2.23830746" z3="7.67421576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30634195" y3="2.00110835" z3="6.6903996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.68897178" y3="-2.89964681" z3="7.01965925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.98702495" y3="-2.34826454" z3="7.9577333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16112756" y3="-1.15200717" z3="6.90404085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7443755" y3="-0.38129484" z3="6.24770142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.09392064" y3="3.19901575" z3="8.52855121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91474383" y3="3.65882496" z3="9.1068912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.68008075" y3="3.96986542" z3="7.85672919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30021747" y3="2.91554913" z3="9.24279427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.57895835" y3="1.98283249" z3="7.74376609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.34955487" y3="2.29310161" z3="7.01351452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.73813186" y3="1.58189974" z3="7.15262398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14718301" y3="0.89570031" z3="8.65053711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96196566" y3="1.32836187" z3="9.26485165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3980905" y3="0.53513545" z3="9.37551149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79060499" y3="-0.29519486" z3="7.97325646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.16704889" y3="-1.26822768" z3="8.69923314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4106449" y3="-0.02177102" z3="7.08988946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4453,-1.9426,1.7644;-4.7018,-.9362,2.151;-4.8666,-2.0279,.7491;-3.3404,-1.9958,1.6718;-4.9709,-3.0505,2.6705;-4.8025,-4.0378,2.1817;-6.0676,-2.9524,2.7735;-4.3389,-3.0965,4.0619;-3.2454,-3.269,3.9677;-4.7485,-3.9573,4.6227;-4.5801,-1.8243,4.8933;-5.6684,-1.6284,4.9338;-4.0923,-.9526,4.434;-4.0942,-1.9986,6.3066;-2.2908,-1.6325,8.0508;-1.9593,-2.6661,7.8369;-2.8954,-1.7093,8.9728;-1.0643,-.754,8.31;-.5677,-1.1113,9.2311;-1.3929,.2774,8.5245;-.0379,-.7392,7.1765;-.516,-.4035,6.2364;.302,-1.7751,6.9909;1.1799,.1491,7.4495;1.9075,.0111,6.6295;1.687,-.1979,8.3693;.8542,1.6372,7.5789;.2308,1.8501,8.4642;1.7746,2.2383,7.6742;.3063,2.0011,6.6904;-4.689,-2.8996,7.0197;-4.987,-2.3483,7.9577;-3.1611,-1.152,6.904;-2.7444,-.3813,6.2477;-3.0939,3.199,8.5286;-3.9147,3.6588,9.1069;-2.6801,3.9699,7.8567;-2.3002,2.9155,9.2428;-3.579,1.9828,7.7438;-4.3496,2.2931,7.0135;-2.7381,1.5819,7.1526;-4.1472,.8957,8.6505;-4.962,1.3284,9.2649;-3.3981,.5351,9.3755;-4.7906,-.2952,7.9733;-5.167,-1.2682,8.6992;-5.4106,-.0218,7.0899;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263437210128</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">0.012253922167 0.002049522325 0.026882970158 0.008421509007</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">-0.116634335 -0.007325577 0.000104213 0.000241927 0.000339711 0.000730119 0.001002553 0.001069124 0.001545487 0.002263589 0.002793372 0.003445777 0.003640314 0.004830165 0.005492357 0.006429051 0.006551549 0.007720740 0.008261447 0.010588567 0.011772751 0.012303993 0.014902549 0.017836216 0.018588537 0.020186717 0.022004199 0.023095140 0.026784887 0.029287736 0.033073827 0.035619104 0.039261132 0.042335182 0.044163187 0.046364580 0.046993966 0.047842404 0.051192131 0.051726804 0.052290105 0.053415185 0.053808778 0.055140527 0.057443798 0.060033361 0.062470714 0.064116233 0.066627484 0.070263067 0.070797471 0.075617605 0.076767553 0.077762915 0.078390302 0.079538397 0.084173394 0.084993721 0.093133415 0.093971063 0.100366175 0.101770840 0.107901018 0.111165680 0.112833264 0.115718793 0.117838250 0.120322562 0.128566388 0.129926905 0.133231073 0.138031802 0.142864622 0.145389293 0.146957362 0.154632797 0.164087004 0.171492583 0.175407451 0.183570381 0.187404593 0.188803245 0.193753316 0.199213724 0.208758128 0.210755451 0.222232166 0.230700987 0.244951542 0.257933764 0.265899191 0.286762162 0.300912390 0.317428479 0.361601896 0.382027915 0.391432313 0.430483506 0.477432730 0.545430473 0.552704928 0.598258346 0.608998076 0.638810671 0.677638205 0.731538358 0.751863740 0.764320538 0.770718286 0.777570756 0.784662090 0.791848529 0.793933284 0.796187670 0.817000287 0.822421031 0.825965598 0.848142236 0.851263031 0.858836912 0.879754741 0.886274359 0.899428696 0.903068282 0.910892979 0.917818451 0.922589535 0.932710920 0.943361240 0.962785404 1.000905910 1.034025158 1.070296662 1.080163998 1.293773966</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="-4.45503493" y3="-1.95357497" z3="1.75841539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71101146" y3="-0.95309466" z3="2.13444522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.87767881" y3="-2.03544668" z3="0.74384737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.3604069" y3="-2.00784729" z3="1.67087118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.99128223" y3="-3.05784983" z3="2.6700157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.82680729" y3="-4.03234365" z3="2.18647568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.08494321" y3="-2.95019754" z3="2.77820606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34867108" y3="-3.09953065" z3="4.05944292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26633676" y3="-3.268933" z3="3.96287301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.75471911" y3="-3.95396085" z3="4.62117985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57786199" y3="-1.83243743" z3="4.88935306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66619528" y3="-1.62174053" z3="4.93088704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.08102725" y3="-0.96501321" z3="4.42571293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.08984548" y3="-2.00178394" z3="6.30109922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28650748" y3="-1.63516606" z3="8.04596947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.95149622" y3="-2.66742199" z3="7.83029418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8932717" y3="-1.71567703" z3="8.96631889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06236615" y3="-0.75453552" z3="8.3118905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56684103" y3="-1.1152824" z3="9.23231658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39359204" y3="0.27498506" z3="8.53132172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03329798" y3="-0.73070505" z3="7.18059068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51003767" y3="-0.39088411" z3="6.24099213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31005168" y3="-1.76476564" z3="6.99005059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18126909" y3="0.16009991" z3="7.46149352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91112565" y3="0.02975268" z3="6.64184844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68743103" y3="-0.1912317" z3="8.38065306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85067545" y3="1.64679273" z3="7.59972582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22435662" y3="1.85169554" z3="8.48565043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76907556" y3="2.25063608" z3="7.70109874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30351289" y3="2.01479871" z3="6.7120922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.6859404" y3="-2.90025988" z3="7.01532679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.98337089" y3="-2.34837348" z3="7.9520083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15614671" y3="-1.15425426" z3="6.89828111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73774882" y3="-0.38349097" z3="6.24253914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.08582092" y3="3.19666783" z3="8.52590797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9081869" y3="3.65802669" z3="9.10088581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.66812793" y3="3.96643948" z3="7.85521968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29530352" y3="2.91234561" z3="9.24346814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.56977917" y3="1.98081897" z3="7.73994949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.33750563" y3="2.29164957" z3="7.00681087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.72735774" y3="1.57846502" z3="7.15197011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14253145" y3="0.89497378" z3="8.64534977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95877491" y3="1.32901999" z3="9.25681911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39644689" y3="0.53357672" z3="9.37310851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78529619" y3="-0.29556267" z3="7.96688134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.16321243" y3="-1.26813266" z3="8.69294271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40419944" y3="-0.02190947" z3="7.08275141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.455,-1.9536,1.7584;-4.711,-.9531,2.1344;-4.8777,-2.0354,.7438;-3.3604,-2.0078,1.6709;-4.9913,-3.0578,2.67;-4.8268,-4.0323,2.1865;-6.0849,-2.9502,2.7782;-4.3487,-3.0995,4.0594;-3.2663,-3.2689,3.9629;-4.7547,-3.954,4.6212;-4.5779,-1.8324,4.8894;-5.6662,-1.6217,4.9309;-4.081,-.965,4.4257;-4.0898,-2.0018,6.3011;-2.2865,-1.6352,8.046;-1.9515,-2.6674,7.8303;-2.8933,-1.7157,8.9663;-1.0624,-.7545,8.3119;-.5668,-1.1153,9.2323;-1.3936,.275,8.5313;-.0333,-.7307,7.1806;-.51,-.3909,6.241;.3101,-1.7648,6.9901;1.1813,.1601,7.4615;1.9111,.0298,6.6418;1.6874,-.1912,8.3807;.8507,1.6468,7.5997;.2244,1.8517,8.4857;1.7691,2.2506,7.7011;.3035,2.0148,6.7121;-4.6859,-2.9003,7.0153;-4.9834,-2.3484,7.952;-3.1561,-1.1543,6.8983;-2.7377,-.3835,6.2425;-3.0858,3.1967,8.5259;-3.9082,3.658,9.1009;-2.6681,3.9664,7.8552;-2.2953,2.9123,9.2435;-3.5698,1.9808,7.7399;-4.3375,2.2916,7.0068;-2.7274,1.5785,7.152;-4.1425,.895,8.6453;-4.9588,1.329,9.2568;-3.3964,.5336,9.3731;-4.7853,-.2956,7.9669;-5.1632,-1.2681,8.6929;-5.4042,-.0219,7.0828;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263441549358</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">0.009315902969 0.001704358553 0.030094796822 0.008421521269</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">-0.116634368 -0.006455640 0.000106256 0.000247699 0.000355126 0.000732907 0.001008219 0.001107623 0.001580725 0.002297127 0.002793488 0.003463839 0.003711569 0.004884522 0.005493028 0.006429826 0.006585536 0.007813614 0.008277087 0.010622836 0.012247193 0.013440105 0.015301781 0.018023659 0.018784186 0.020287869 0.022077783 0.023094903 0.026832250 0.029290437 0.033074415 0.035619501 0.039261351 0.042336042 0.044199758 0.046374275 0.046998921 0.047843312 0.051203549 0.051736863 0.052289957 0.053417378 0.053811203 0.055356656 0.057445953 0.060037313 0.062488287 0.064806026 0.066762279 0.070362857 0.071787018 0.075616490 0.076786385 0.077867383 0.078392536 0.079799617 0.084285790 0.085463477 0.093228183 0.093997400 0.101216650 0.101836926 0.108149375 0.111378377 0.112851851 0.115729833 0.117838831 0.120386967 0.128578835 0.129942172 0.133382300 0.138030223 0.142895432 0.145453055 0.147046952 0.154633517 0.165112590 0.171690141 0.175631709 0.183977314 0.187392809 0.190922645 0.193834296 0.201016110 0.208944197 0.211323156 0.222239206 0.231155777 0.244934216 0.257903381 0.268467105 0.287252766 0.300913019 0.317770438 0.361803897 0.382541041 0.391446587 0.430482617 0.477620298 0.545612855 0.552704936 0.598262508 0.608998269 0.638896278 0.680126938 0.735450234 0.751864420 0.764320511 0.770718315 0.777572782 0.784666776 0.791848799 0.793936422 0.796357068 0.817001228 0.822422280 0.825965551 0.848147865 0.851259664 0.858843041 0.879757181 0.889005641 0.899434635 0.903070909 0.910982282 0.917818135 0.922643746 0.932772759 0.950174274 0.962868056 1.005534401 1.033999172 1.070516907 1.080169259 1.293779254</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="-4.46250449" y3="-1.96114315" z3="1.75440623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69688411" y3="-0.94616083" z3="2.13494096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.90060054" y3="-2.04020207" z3="0.74191335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.35859565" y3="-2.03785703" z3="1.65468922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.00669807" y3="-3.05740486" z3="2.67069098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.85690208" y3="-4.0414739" z3="2.18850977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.10204672" y3="-2.93554761" z3="2.78634381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3616576" y3="-3.10207948" z3="4.05739157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27010408" y3="-3.29588979" z3="3.95099135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.78001352" y3="-3.9526348" z3="4.62710788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57358989" y3="-1.82544775" z3="4.88579175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65613147" y3="-1.60825577" z3="4.92846038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06344017" y3="-0.96413943" z3="4.41670298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.08434489" y3="-2.00159445" z3="6.2974344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28174299" y3="-1.63746191" z3="8.04325805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.94395285" y3="-2.66831873" z3="7.82540156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88978579" y3="-1.72169915" z3="8.96215403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06044769" y3="-0.75488546" z3="8.31359836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56498392" y3="-1.11788929" z3="9.23305713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39458369" y3="0.27271028" z3="8.53649677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03004294" y3="-0.72331833" z3="7.18423857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50653235" y3="-0.38177117" z3="6.24550931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31756004" y3="-1.75521696" z3="6.99034151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18048834" y3="0.17047083" z3="7.47066352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91218106" y3="0.045854" z3="6.65227319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68642082" y3="-0.18227318" z3="8.38891079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84399033" y3="1.65482938" z3="7.6140714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21506905" y3="1.85412877" z3="8.49883459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75987822" y3="2.26120196" z3="7.7200787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.2975585" y3="2.02445768" z3="6.72706891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.68077194" y3="-2.90205454" z3="7.01004065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97968695" y3="-2.34965667" z3="7.94730659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1503771" y3="-1.15600749" z3="6.89544785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73170533" y3="-0.3856942" z3="6.23967463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.08076759" y3="3.19376953" z3="8.52336121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.90407432" y3="3.65632811" z3="9.09592824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.66082901" y3="3.96262181" z3="7.85311114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29224065" y3="2.909336" z3="9.2428802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.56369069" y3="1.9776471" z3="7.73732188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.32940221" y3="2.28841276" z3="7.00216064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.72016062" y3="1.57424479" z3="7.15173918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13931081" y3="0.89286948" z3="8.64220281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95666935" y3="1.32802252" z3="9.2513583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39529586" y3="0.5313589" z3="9.37183245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78125669" y3="-0.29764958" z3="7.96308283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15951998" y3="-1.27101053" z3="8.68821863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39928581" y3="-0.02418849" z3="7.07835359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4625,-1.9611,1.7544;-4.6969,-.9462,2.1349;-4.9006,-2.0402,.7419;-3.3586,-2.0379,1.6547;-5.0067,-3.0574,2.6707;-4.8569,-4.0415,2.1885;-6.102,-2.9355,2.7863;-4.3617,-3.1021,4.0574;-3.2701,-3.2959,3.951;-4.78,-3.9526,4.6271;-4.5736,-1.8254,4.8858;-5.6561,-1.6083,4.9285;-4.0634,-.9641,4.4167;-4.0843,-2.0016,6.2974;-2.2817,-1.6375,8.0433;-1.944,-2.6683,7.8254;-2.8898,-1.7217,8.9622;-1.0604,-.7549,8.3136;-.565,-1.1179,9.2331;-1.3946,.2727,8.5365;-.03,-.7233,7.1842;-.5065,-.3818,6.2455;.3176,-1.7552,6.9903;1.1805,.1705,7.4707;1.9122,.0459,6.6523;1.6864,-.1823,8.3889;.844,1.6548,7.6141;.2151,1.8541,8.4988;1.7599,2.2612,7.7201;.2976,2.0245,6.7271;-4.6808,-2.9021,7.01;-4.9797,-2.3497,7.9473;-3.1504,-1.156,6.8954;-2.7317,-.3857,6.2397;-3.0808,3.1938,8.5234;-3.9041,3.6563,9.0959;-2.6608,3.9626,7.8531;-2.2922,2.9093,9.2429;-3.5637,1.9776,7.7373;-4.3294,2.2884,7.0022;-2.7202,1.5742,7.1517;-4.1393,.8929,8.6422;-4.9567,1.328,9.2514;-3.3953,.5314,9.3718;-4.7813,-.2976,7.9631;-5.1595,-1.271,8.6882;-5.3993,-.0242,7.0784;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263436345174</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">0.008144656921 0.001579341679 0.026743614384 0.008422304687</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">-0.116633816 -0.005464253 0.000106448 0.000263307 0.000357205 0.000735163 0.001010398 0.001106648 0.001623197 0.002341728 0.002794444 0.003480096 0.003789569 0.004931745 0.005493964 0.006430476 0.006590935 0.007844354 0.008297132 0.010641619 0.012255127 0.013671117 0.015581616 0.018123789 0.019413320 0.020588731 0.022308735 0.023114119 0.027075801 0.029290538 0.033074173 0.035619450 0.039261648 0.042336583 0.044196020 0.046379448 0.047069109 0.047895431 0.051203207 0.051736767 0.052289452 0.053414356 0.053811079 0.055455498 0.057446844 0.060153128 0.062515027 0.065240045 0.066883350 0.070378722 0.074062347 0.075619755 0.076795716 0.077863860 0.078409678 0.080000596 0.084313247 0.085835033 0.093317182 0.094081470 0.101164842 0.101896612 0.108240331 0.111494657 0.112858928 0.115746495 0.117838778 0.120387734 0.128641135 0.129950165 0.133495924 0.138029403 0.142925114 0.145553170 0.147301928 0.154633965 0.166592509 0.172016210 0.175898944 0.183989739 0.187458109 0.190860763 0.193831722 0.202125339 0.208954107 0.212520552 0.222247780 0.231485724 0.244988602 0.258066945 0.271439060 0.288598241 0.300937991 0.319042410 0.362121855 0.384036440 0.391540429 0.430604954 0.477679627 0.545695151 0.552705403 0.598261812 0.608998327 0.639147139 0.683505111 0.740702001 0.751865487 0.764320677 0.770718479 0.777573608 0.784671404 0.791849041 0.793936371 0.796369417 0.817008114 0.822423716 0.825966900 0.848794765 0.851527645 0.858925215 0.879756888 0.890293285 0.899529461 0.903172326 0.911166324 0.917819137 0.922643982 0.932817975 0.953725409 0.963507312 1.006009288 1.034441845 1.070513386 1.080183633 1.293895388</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="-4.47875799" y3="-1.97151266" z3="1.74999405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7087437" y3="-0.96436973" z3="2.13018391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91469665" y3="-2.05115978" z3="0.74127861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.38533926" y3="-2.04703611" z3="1.64665229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0202314" y3="-3.05846999" z3="2.66959928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88176562" y3="-4.04375869" z3="2.18775955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.11217326" y3="-2.92776273" z3="2.78654319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.37006308" y3="-3.11035314" z3="4.05332797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29066645" y3="-3.3047304" z3="3.94949733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.78981034" y3="-3.9540038" z3="4.62377359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56417577" y3="-1.82515106" z3="4.87856124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64769539" y3="-1.59173623" z3="4.92548736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0569309" y3="-0.9710467" z3="4.41293808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07658355" y3="-2.00280171" z3="6.29106937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27707057" y3="-1.63980154" z3="8.04014728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.93681459" y3="-2.6693048" z3="7.82016525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88757943" y3="-1.72781112" z3="8.95729467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05807528" y3="-0.75585317" z3="8.3168471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56341844" y3="-1.12276409" z3="9.23524036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39465307" y3="0.26977513" z3="8.54500478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02586091" y3="-0.71541907" z3="7.189308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50133632" y3="-0.36989978" z3="6.25127497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32514876" y3="-1.74524931" z3="6.99045873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18121713" y3="0.18100937" z3="7.48325629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91525846" y3="0.06348006" z3="6.6657026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68608379" y3="-0.17510233" z3="8.4010333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83925154" y3="1.66358464" z3="7.63382717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20719919" y3="1.85580054" z3="8.5180711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75270434" y3="2.27263956" z3="7.7455298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29388439" y3="2.0360952" z3="6.74729389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.6741355" y3="-2.90284786" z3="7.00275275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97525717" y3="-2.35003933" z3="7.94020413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14376703" y3="-1.15704531" z3="6.89114901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72357957" y3="-0.38692499" z3="6.23620083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.07333288" y3="3.19161512" z3="8.51932666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.89808484" y3="3.65616775" z3="9.0882546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.64999709" y3="3.95880347" z3="7.84926756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28758319" y3="2.90743606" z3="9.24210616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55494063" y3="1.9749178" z3="7.73331251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.31771368" y3="2.28548176" z3="6.9948978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.70973494" y3="1.56992284" z3="7.1512233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13507637" y3="0.8917044" z3="8.6373358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95411496" y3="1.32845032" z3="9.24318746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39411715" y3="0.52981649" z3="9.37001677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77583321" y3="-0.29874812" z3="7.95669023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.155853" y3="-1.27209474" z3="8.68095047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39266846" y3="-0.02456495" z3="7.07135466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4788,-1.9715,1.75;-4.7087,-.9644,2.1302;-4.9147,-2.0512,.7413;-3.3853,-2.047,1.6467;-5.0202,-3.0585,2.6696;-4.8818,-4.0438,2.1878;-6.1122,-2.9278,2.7865;-4.3701,-3.1104,4.0533;-3.2907,-3.3047,3.9495;-4.7898,-3.954,4.6238;-4.5642,-1.8252,4.8786;-5.6477,-1.5917,4.9255;-4.0569,-.971,4.4129;-4.0766,-2.0028,6.2911;-2.2771,-1.6398,8.0401;-1.9368,-2.6693,7.8202;-2.8876,-1.7278,8.9573;-1.0581,-.7559,8.3168;-.5634,-1.1228,9.2352;-1.3947,.2698,8.545;-.0259,-.7154,7.1893;-.5013,-.3699,6.2513;.3251,-1.7452,6.9905;1.1812,.181,7.4833;1.9153,.0635,6.6657;1.6861,-.1751,8.401;.8393,1.6636,7.6338;.2072,1.8558,8.5181;1.7527,2.2726,7.7455;.2939,2.0361,6.7473;-4.6741,-2.9028,7.0028;-4.9753,-2.35,7.9402;-3.1438,-1.157,6.8911;-2.7236,-.3869,6.2362;-3.0733,3.1916,8.5193;-3.8981,3.6562,9.0883;-2.65,3.9588,7.8493;-2.2876,2.9074,9.2421;-3.5549,1.9749,7.7333;-4.3177,2.2855,6.9949;-2.7097,1.5699,7.1512;-4.1351,.8917,8.6373;-4.9541,1.3285,9.2432;-3.3941,.5298,9.37;-4.7758,-.2987,7.9567;-5.1559,-1.2721,8.681;-5.3927,-.0246,7.0714;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263428897817</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">0.005914153478 0.001574317807 0.032292151076 0.008421126077</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">-0.116636286 -0.005897803 0.000106564 0.000265557 0.000357348 0.000752107 0.001038437 0.001113124 0.001632505 0.002393900 0.002794377 0.003487080 0.003859732 0.004964408 0.005506024 0.006431819 0.006592006 0.007851086 0.008303523 0.010639862 0.012254515 0.013678574 0.015576550 0.018119349 0.019636396 0.020877720 0.022639490 0.023302638 0.027985275 0.029291951 0.033074426 0.035619468 0.039262425 0.042341642 0.044261861 0.046378637 0.047166608 0.048031226 0.051206407 0.051739175 0.052289024 0.053413196 0.053809995 0.055453387 0.057446230 0.060473894 0.062575421 0.065460019 0.066948888 0.070379453 0.075504666 0.075730961 0.076973289 0.078089592 0.078748870 0.080174080 0.084316141 0.085960191 0.093333203 0.094200993 0.101852048 0.101938201 0.108243367 0.111485494 0.112865652 0.115751314 0.117838734 0.120395329 0.128688256 0.129950033 0.133564159 0.138027745 0.142939696 0.145617778 0.147595071 0.154634953 0.168137070 0.172654374 0.176100326 0.184087767 0.187536047 0.191323588 0.193968627 0.202397968 0.208976623 0.213368075 0.222251520 0.231686181 0.245080520 0.258143134 0.272860630 0.289569695 0.300984603 0.320181835 0.362406618 0.385897870 0.391736849 0.431029305 0.477679153 0.545767968 0.552706885 0.598271356 0.608999689 0.639167645 0.684466447 0.743320463 0.751866862 0.764322941 0.770720093 0.777573496 0.784681679 0.791849395 0.793941302 0.796558979 0.817015266 0.822423796 0.825969098 0.849911747 0.853619910 0.859634910 0.879770907 0.890357100 0.899814908 0.903646878 0.912069310 0.917833968 0.922659477 0.932892617 0.955033813 0.965427008 1.007474987 1.034918427 1.071260864 1.080183516 1.294011125</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="-4.48558129" y3="-1.97742851" z3="1.74228052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69922536" y3="-0.9580384" z3="2.11809496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93206123" y3="-2.05623596" z3="0.73605765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.38587562" y3="-2.07305568" z3="1.62979709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.04214175" y3="-3.05957242" z3="2.67384413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.91405777" y3="-4.04579548" z3="2.19557466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.13175456" y3="-2.91906315" z3="2.79922771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.38035189" y3="-3.10589473" z3="4.05421407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.297296" y3="-3.31455351" z3="3.94074892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.80574575" y3="-3.94650634" z3="4.63038511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56538789" y3="-1.83141836" z3="4.8770494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64385182" y3="-1.59084103" z3="4.92275755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.04028724" y3="-0.98080162" z3="4.40017914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07412" y3="-2.00517728" z3="6.28731917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27291962" y3="-1.64318467" z3="8.03559564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92918757" y3="-2.67133518" z3="7.81403005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88507361" y3="-1.73451241" z3="8.95120134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05630998" y3="-0.7573285" z3="8.31861789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56199852" y3="-1.1285097" z3="9.23565397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39551824" y3="0.26614136" z3="8.55290534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02192969" y3="-0.70714074" z3="7.19304136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49691667" y3="-0.35825652" z3="6.25602604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33324348" y3="-1.73468655" z3="6.98920955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18141485" y3="0.19214163" z3="7.49397558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91773843" y3="0.08135207" z3="6.67746451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68560727" y3="-0.1666401" z3="8.41113451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83372631" y3="1.67282033" z3="7.65111849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19873137" y3="1.85818594" z3="8.53480694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74460122" y3="2.28475248" z3="7.76840125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.28924204" y3="2.0479808" z3="6.76501437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.6717502" y3="-2.90418241" z3="7.0000255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97121006" y3="-2.3525737" z3="7.93614213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13945111" y3="-1.16018295" z3="6.8863717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71868967" y3="-0.39000891" z3="6.2316792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.06717247" y3="3.1891313" z3="8.51550778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.8935314" y3="3.65522437" z3="9.08093416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.640858" y3="3.95490004" z3="7.84562783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28415802" y3="2.90552385" z3="9.24149168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.54700812" y3="1.97159533" z3="7.72966273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.30733375" y3="2.28152786" z3="6.98853074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.70028777" y3="1.56527325" z3="7.15074564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13048422" y3="0.88980155" z3="8.63304123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95066356" y3="1.32776208" z3="9.23643162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39206313" y3="0.52725756" z3="9.36787144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.77110541" y3="-0.30025263" z3="7.95236223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15149722" y3="-1.27255058" z3="8.67702145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38693283" y3="-0.02630647" z3="7.06617786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4856,-1.9774,1.7423;-4.6992,-.958,2.1181;-4.9321,-2.0562,.7361;-3.3859,-2.0731,1.6298;-5.0421,-3.0596,2.6738;-4.9141,-4.0458,2.1956;-6.1318,-2.9191,2.7992;-4.3804,-3.1059,4.0542;-3.2973,-3.3146,3.9407;-4.8057,-3.9465,4.6304;-4.5654,-1.8314,4.877;-5.6439,-1.5908,4.9228;-4.0403,-.9808,4.4002;-4.0741,-2.0052,6.2873;-2.2729,-1.6432,8.0356;-1.9292,-2.6713,7.814;-2.8851,-1.7345,8.9512;-1.0563,-.7573,8.3186;-.562,-1.1285,9.2357;-1.3955,.2661,8.5529;-.0219,-.7071,7.193;-.4969,-.3583,6.256;.3332,-1.7347,6.9892;1.1814,.1921,7.494;1.9177,.0814,6.6775;1.6856,-.1666,8.4111;.8337,1.6728,7.6511;.1987,1.8582,8.5348;1.7446,2.2848,7.7684;.2892,2.048,6.765;-4.6718,-2.9042,7;-4.9712,-2.3526,7.9361;-3.1395,-1.1602,6.8864;-2.7187,-.39,6.2317;-3.0672,3.1891,8.5155;-3.8935,3.6552,9.0809;-2.6409,3.9549,7.8456;-2.2842,2.9055,9.2415;-3.547,1.9716,7.7297;-4.3073,2.2815,6.9885;-2.7003,1.5653,7.1507;-4.1305,.8898,8.633;-4.9507,1.3278,9.2364;-3.3921,.5273,9.3679;-4.7711,-.3003,7.9524;-5.1515,-1.2726,8.677;-5.3869,-.0263,7.0662;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263400724280</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">0.009144760298 0.001718412401 0.025087228545 0.008422105683</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">-0.116656228 -0.005720397 0.000112099 0.000269168 0.000358700 0.000752701 0.001062999 0.001116367 0.001636257 0.002419409 0.002794296 0.003495777 0.003872845 0.004963471 0.005515258 0.006433254 0.006629445 0.007989912 0.008304503 0.010648878 0.012258208 0.013826091 0.015591013 0.018152956 0.019644354 0.020935410 0.022731535 0.023573865 0.029247466 0.029528260 0.033075078 0.035619366 0.039263774 0.042357324 0.044457054 0.046388537 0.047206638 0.048124075 0.051218539 0.051758477 0.052290513 0.053420466 0.053812641 0.055448217 0.057445826 0.060585711 0.062641083 0.065506940 0.066955315 0.070379489 0.075553670 0.075831471 0.077042257 0.078168712 0.079248449 0.080225174 0.084315480 0.085944035 0.093335621 0.094241026 0.101871974 0.104262276 0.108593295 0.111808554 0.112983713 0.115897892 0.117846063 0.120453117 0.128694157 0.129953511 0.133604211 0.138025991 0.142942547 0.145643743 0.147815009 0.154636324 0.169158001 0.173554801 0.176310679 0.184482666 0.187553032 0.192081445 0.194399101 0.202461973 0.209086857 0.213997232 0.222254600 0.231711370 0.245154907 0.258151821 0.273699503 0.290046263 0.301051541 0.320788121 0.362691782 0.387570278 0.392060498 0.431705900 0.477765080 0.545810717 0.552707850 0.598301776 0.609000930 0.639185471 0.684534186 0.744176530 0.751866783 0.764326528 0.770721071 0.777574758 0.784686248 0.791850977 0.793946124 0.797255324 0.817024207 0.822423257 0.825969465 0.850194410 0.855909324 0.861983813 0.879802400 0.890631455 0.900074917 0.904193595 0.913037702 0.917845907 0.922662304 0.933083380 0.956340733 0.967379247 1.012233870 1.035060950 1.073468383 1.080191294 1.294065096</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="-4.49696146" y3="-1.98738218" z3="1.7414593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70249026" y3="-0.97164611" z3="2.11672644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.94960978" y3="-2.05622711" z3="0.73627286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.40504273" y3="-2.08854788" z3="1.63106056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0537796" y3="-3.06162662" z3="2.67016612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.939145" y3="-4.05381204" z3="2.1947231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.14303736" y3="-2.90840683" z3="2.79787818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39369691" y3="-3.11826757" z3="4.04815743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31494141" y3="-3.3373017" z3="3.93166662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.82454277" y3="-3.95022604" z3="4.62975646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55531645" y3="-1.82270596" z3="4.87044276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.63279779" y3="-1.56902926" z3="4.921734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0317811" y3="-0.98090237" z3="4.3977832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0652994" y3="-2.00572059" z3="6.2823359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26769413" y3="-1.64554439" z3="8.03286701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92185511" y3="-2.67231532" z3="7.80847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88191599" y3="-1.74100806" z3="8.94665953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05386903" y3="-0.75835443" z3="8.32129841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55947994" y3="-1.13356069" z3="9.23639371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39610248" y3="0.2626601" z3="8.56085915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0186233" y3="-0.69883908" z3="7.19753463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49325824" y3="-0.34647289" z3="6.26176382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34046681" y3="-1.72390856" z3="6.98872645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18107035" y3="0.20282311" z3="7.50536517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91926445" y3="0.09821306" z3="6.69005118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68456123" y3="-0.15871699" z3="8.42173455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82854481" y3="1.68157745" z3="7.66898897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19129753" y3="1.86089992" z3="8.55194694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73726323" y3="2.29544655" z3="7.79161345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.28497396" y3="2.05970213" z3="6.78361217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.66467024" y3="-2.90567284" z3="6.99283751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.96704708" y3="-2.35200761" z3="7.93026981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13231255" y3="-1.16129856" z3="6.88314466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71123894" y3="-0.39182634" z3="6.22823495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.06147832" y3="3.18704246" z3="8.51098866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88975143" y3="3.65502139" z3="9.07201534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63173856" y3="3.95107173" z3="7.84129093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28164589" y3="2.90431972" z3="9.24070816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5389782" y3="1.96831335" z3="7.72554996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.29639271" y3="2.27732856" z3="6.98100123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.69020644" y3="1.56078498" z3="7.15043977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.12617815" y3="0.88808324" z3="8.62861935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94723564" y3="1.32781047" z3="9.22939367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38994431" y3="0.52524422" z3="9.36537844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76604339" y3="-0.30202428" z3="7.94682306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.14766276" y3="-1.27594891" z3="8.67014129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38116153" y3="-0.02770397" z3="7.06046693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.497,-1.9874,1.7415;-4.7025,-.9716,2.1167;-4.9496,-2.0562,.7363;-3.405,-2.0885,1.6311;-5.0538,-3.0616,2.6702;-4.9391,-4.0538,2.1947;-6.143,-2.9084,2.7979;-4.3937,-3.1183,4.0482;-3.3149,-3.3373,3.9317;-4.8245,-3.9502,4.6298;-4.5553,-1.8227,4.8704;-5.6328,-1.569,4.9217;-4.0318,-.9809,4.3978;-4.0653,-2.0057,6.2823;-2.2677,-1.6455,8.0329;-1.9219,-2.6723,7.8085;-2.8819,-1.741,8.9467;-1.0539,-.7584,8.3213;-.5595,-1.1336,9.2364;-1.3961,.2627,8.5609;-.0186,-.6988,7.1975;-.4933,-.3465,6.2618;.3405,-1.7239,6.9887;1.1811,.2028,7.5054;1.9193,.0982,6.6901;1.6846,-.1587,8.4217;.8285,1.6816,7.669;.1913,1.8609,8.5519;1.7373,2.2954,7.7916;.285,2.0597,6.7836;-4.6647,-2.9057,6.9928;-4.967,-2.352,7.9303;-3.1323,-1.1613,6.8831;-2.7112,-.3918,6.2282;-3.0615,3.187,8.511;-3.8898,3.655,9.072;-2.6317,3.9511,7.8413;-2.2816,2.9043,9.2407;-3.539,1.9683,7.7255;-4.2964,2.2773,6.981;-2.6902,1.5608,7.1504;-4.1262,.8881,8.6286;-4.9472,1.3278,9.2294;-3.3899,.5252,9.3654;-4.766,-.302,7.9468;-5.1477,-1.2759,8.6701;-5.3812,-.0277,7.0605;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263408511050</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">0.008717794883 0.001426075544 0.027648563295 0.008420529020</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">-0.116687965 -0.004089239 0.000110667 0.000267946 0.000364175 0.000756488 0.001061948 0.001118150 0.001683854 0.002418868 0.002794556 0.003494396 0.003917166 0.004997545 0.005519750 0.006433067 0.006662293 0.008228242 0.008305931 0.010688116 0.012263989 0.013854176 0.015590021 0.018200002 0.019646808 0.020948600 0.022752099 0.023727393 0.029274257 0.030737587 0.033075089 0.035619341 0.039265946 0.042383747 0.044721167 0.046421759 0.047214390 0.048134388 0.051229593 0.051777059 0.052292729 0.053421734 0.053815713 0.055455700 0.057445732 0.060588167 0.062654728 0.065504904 0.066962257 0.070377139 0.075552618 0.075829262 0.077037973 0.078180411 0.079321926 0.080218284 0.084315750 0.085954039 0.093368608 0.094241886 0.101874143 0.105891501 0.109226599 0.112420591 0.113698258 0.116416396 0.117879858 0.120610879 0.129240643 0.129998427 0.133633264 0.138024545 0.142942160 0.145651593 0.147929851 0.154637820 0.169643513 0.174300003 0.176550836 0.184921109 0.187552354 0.192363686 0.194797030 0.202478195 0.209168386 0.214243233 0.222268420 0.231710550 0.245188695 0.258165982 0.273879124 0.290111837 0.301076979 0.320854061 0.362857294 0.388092017 0.392272177 0.432194180 0.477935371 0.545842927 0.552707727 0.598342453 0.609001172 0.639313339 0.684644782 0.744186606 0.751866411 0.764330367 0.770722783 0.777575071 0.784689667 0.791853713 0.793954813 0.798286316 0.817024534 0.822424394 0.825969071 0.850232276 0.856366918 0.863808581 0.879830294 0.891772674 0.900195357 0.904583903 0.913505950 0.917847116 0.922662911 0.933244150 0.957862313 0.968507901 1.018001612 1.035168135 1.076376614 1.080201794 1.294073812</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">60</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.51399701" y3="-1.9932043" z3="1.73582545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70194144" y3="-0.97232544" z3="2.11879762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97598226" y3="-2.06975922" z3="0.73650392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.41943609" y3="-2.10634711" z3="1.60488909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.07125686" y3="-3.05912482" z3="2.67440161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.96679356" y3="-4.0476544" z3="2.19504653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.1566978" y3="-2.90003283" z3="2.80934766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.39716688" y3="-3.11543953" z3="4.04878011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.32232031" y3="-3.34194303" z3="3.93009046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.83378204" y3="-3.94579181" z3="4.63014704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55152892" y3="-1.83175095" z3="4.86679433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.62634875" y3="-1.5669101" z3="4.91605315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01524549" y3="-0.99296921" z3="4.38778865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.06119538" y3="-2.0093569" z3="6.27711297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26362608" y3="-1.64857916" z3="8.02954378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.91416188" y3="-2.67398405" z3="7.80420382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.87994215" y3="-1.74703265" z3="8.94165393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05226224" y3="-0.75933121" z3="8.32433887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55813745" y3="-1.13833873" z3="9.23809554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39722353" y3="0.25934011" z3="8.56953967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01527249" y3="-0.69047715" z3="7.20265629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48922792" y3="-0.33357073" z3="6.26811498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34671431" y3="-1.71332217" z3="6.98838166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18151504" y3="0.21267825" z3="7.51768152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92175025" y3="0.11430598" z3="6.70333297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68395362" y3="-0.15218873" z3="8.43335074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82493233" y3="1.68965327" z3="7.68781625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.18527181" y3="1.86284789" z3="8.57033779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73177111" y3="2.30517737" z3="7.81511007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.28209132" y3="2.07044104" z3="6.80334135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.66095437" y3="-2.90797214" z3="6.98870065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.9635463" y3="-2.35539129" z3="7.9241117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12737976" y3="-1.16468354" z3="6.8783617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.70464929" y3="-0.39515036" z3="6.22423465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.05631745" y3="3.1854595" z3="8.50572394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88739836" y3="3.65527391" z3="9.06122434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.62250582" y3="3.94756728" z3="7.83643075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28049855" y3="2.9040705" z3="9.24035711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5302881" y3="1.96513549" z3="7.72054745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.28428501" y3="2.27255213" z3="6.97176937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67876706" y3="1.55626241" z3="7.15032261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.12180077" y3="0.88674903" z3="8.62288539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94450506" y3="1.32798233" z3="9.22061918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38852853" y3="0.5237249" z3="9.36270994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76124373" y3="-0.30330327" z3="7.94083603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1446807" y3="-1.27487637" z3="8.66459632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37458842" y3="-0.02907291" z3="7.05284289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.514,-1.9932,1.7358;-4.7019,-.9723,2.1188;-4.976,-2.0698,.7365;-3.4194,-2.1063,1.6049;-5.0713,-3.0591,2.6744;-4.9668,-4.0477,2.195;-6.1567,-2.9,2.8093;-4.3972,-3.1154,4.0488;-3.3223,-3.3419,3.9301;-4.8338,-3.9458,4.6301;-4.5515,-1.8318,4.8668;-5.6263,-1.5669,4.9161;-4.0152,-.993,4.3878;-4.0612,-2.0094,6.2771;-2.2636,-1.6486,8.0295;-1.9142,-2.674,7.8042;-2.8799,-1.747,8.9417;-1.0523,-.7593,8.3243;-.5581,-1.1383,9.2381;-1.3972,.2593,8.5695;-.0153,-.6905,7.2027;-.4892,-.3336,6.2681;.3467,-1.7133,6.9884;1.1815,.2127,7.5177;1.9218,.1143,6.7033;1.684,-.1522,8.4334;.8249,1.6897,7.6878;.1853,1.8628,8.5703;1.7318,2.3052,7.8151;.2821,2.0704,6.8033;-4.661,-2.908,6.9887;-4.9635,-2.3554,7.9241;-3.1274,-1.1647,6.8784;-2.7046,-.3952,6.2242;-3.0563,3.1855,8.5057;-3.8874,3.6553,9.0612;-2.6225,3.9476,7.8364;-2.2805,2.9041,9.2404;-3.5303,1.9651,7.7205;-4.2843,2.2726,6.9718;-2.6788,1.5563,7.1503;-4.1218,.8867,8.6229;-4.9445,1.328,9.2206;-3.3885,.5237,9.3627;-4.7612,-.3033,7.9408;-5.1447,-1.2749,8.6646;-5.3746,-.0291,7.0528;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263404144495</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">0.006418405408 0.001153734235 0.032572179101 0.008421291431</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">-0.116722058 -0.003555764 0.000109366 0.000267885 0.000366071 0.000780669 0.001071844 0.001155238 0.001748536 0.002472489 0.002795200 0.003504872 0.004245729 0.005420766 0.005518615 0.006439019 0.006660598 0.008286132 0.008640734 0.010743002 0.012271172 0.013957283 0.015648699 0.018211568 0.019646919 0.020964573 0.022760534 0.023806864 0.029275207 0.031194568 0.033074932 0.035619287 0.039266731 0.042396205 0.044879950 0.046480076 0.047215197 0.048152002 0.051233022 0.051784535 0.052293698 0.053418925 0.053816795 0.055572224 0.057444742 0.061022023 0.062658375 0.065689738 0.067059632 0.070378251 0.075578149 0.076036032 0.077060640 0.078177733 0.079321330 0.080230951 0.084315668 0.085963935 0.093407613 0.094241044 0.101877649 0.106452641 0.109559210 0.112568084 0.114446815 0.117047185 0.117936810 0.120713876 0.129819361 0.130677443 0.133664443 0.138025463 0.142944260 0.145656530 0.148089133 0.154638550 0.169829142 0.174708048 0.176723208 0.185356243 0.187572012 0.192378463 0.194875220 0.202500744 0.209156237 0.214337351 0.222311934 0.231737625 0.245231525 0.258347242 0.273967041 0.290133630 0.301083523 0.320845601 0.362890204 0.388195952 0.392299286 0.432341909 0.478140043 0.545841704 0.552707774 0.598341491 0.609001241 0.639316944 0.684668320 0.744188970 0.751866148 0.764334925 0.770722799 0.777574887 0.784701790 0.791867808 0.793965185 0.801740212 0.817031666 0.822433540 0.825969025 0.850232541 0.856376150 0.863949597 0.879834134 0.892449060 0.900254159 0.904702755 0.913508063 0.917846452 0.922701033 0.933344725 0.959759761 0.969206069 1.021084511 1.035225844 1.078280058 1.080203190 1.294080677</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="-4.51572887" y3="-1.99986229" z3="1.72987225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69899498" y3="-0.97575731" z3="2.09501286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.97096909" y3="-2.06512374" z3="0.73084004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42566274" y3="-2.12583689" z3="1.61091524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.09118018" y3="-3.06202264" z3="2.67491098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.99936574" y3="-4.05920829" z3="2.20467019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.17659027" y3="-2.88769432" z3="2.81417332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4156349" y3="-3.12165839" z3="4.04544326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34114922" y3="-3.35985119" z3="3.9169978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.85271821" y3="-3.94353051" z3="4.6340389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54875999" y3="-1.82576964" z3="4.86454912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.61935783" y3="-1.55410205" z3="4.91950598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.01093183" y3="-0.99519073" z3="4.38405742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05478146" y3="-2.01005687" z3="6.27487439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25784912" y3="-1.6515466" z3="8.02659692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9058752" y3="-2.67551164" z3="7.79899478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.87552107" y3="-1.75392187" z3="8.93720656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04940552" y3="-0.76050129" z3="8.32611108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55455006" y3="-1.14345597" z3="9.23792497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39768117" y3="0.25574805" z3="8.57728607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01230931" y3="-0.68182134" z3="7.20512729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48679586" y3="-0.32045605" z3="6.27263886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35311327" y3="-1.70238753" z3="6.98452127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18134297" y3="0.22305346" z3="7.52637654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92309039" y3="0.13119474" z3="6.71240468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68358633" y3="-0.14537695" z3="8.44085938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81973175" y3="1.69833382" z3="7.70424672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17690068" y3="1.86438108" z3="8.58646563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72453411" y3="2.31633234" z3="7.83772568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27817138" y3="2.08282393" z3="6.82014301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.65429064" y3="-2.90994943" z3="6.98546462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.95764939" y3="-2.3557871" z3="7.92158895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12065035" y3="-1.16686319" z3="6.87571717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.69816874" y3="-0.39813568" z3="6.22090238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.05225268" y3="3.18311319" z3="8.50138226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88613901" y3="3.65428995" z3="9.05141146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.61499674" y3="3.94361118" z3="7.83252639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28026303" y3="2.90351352" z3="9.24059493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.52205745" y3="1.96083743" z3="7.71684294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.27252673" y3="2.26627787" z3="6.96375655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.66771944" y3="1.55095605" z3="7.15165266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.11742283" y3="0.88435867" z3="8.61901396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94139929" y3="1.32742542" z3="9.21343257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38677958" y3="0.52154044" z3="9.36135254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75577288" y3="-0.30600099" z3="7.93657312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13926719" y3="-1.27919993" z3="8.65981867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36878631" y3="-0.03187343" z3="7.04882949">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5157,-1.9999,1.7299;-4.699,-.9758,2.095;-4.971,-2.0651,.7308;-3.4257,-2.1258,1.6109;-5.0912,-3.062,2.6749;-4.9994,-4.0592,2.2047;-6.1766,-2.8877,2.8142;-4.4156,-3.1217,4.0454;-3.3411,-3.3599,3.917;-4.8527,-3.9435,4.634;-4.5488,-1.8258,4.8645;-5.6194,-1.5541,4.9195;-4.0109,-.9952,4.3841;-4.0548,-2.0101,6.2749;-2.2578,-1.6515,8.0266;-1.9059,-2.6755,7.799;-2.8755,-1.7539,8.9372;-1.0494,-.7605,8.3261;-.5546,-1.1435,9.2379;-1.3977,.2557,8.5773;-.0123,-.6818,7.2051;-.4868,-.3205,6.2726;.3531,-1.7024,6.9845;1.1813,.2231,7.5264;1.9231,.1312,6.7124;1.6836,-.1454,8.4409;.8197,1.6983,7.7042;.1769,1.8644,8.5865;1.7245,2.3163,7.8377;.2782,2.0828,6.8201;-4.6543,-2.9099,6.9855;-4.9576,-2.3558,7.9216;-3.1207,-1.1669,6.8757;-2.6982,-.3981,6.2209;-3.0523,3.1831,8.5014;-3.8861,3.6543,9.0514;-2.615,3.9436,7.8325;-2.2803,2.9035,9.2406;-3.5221,1.9608,7.7168;-4.2725,2.2663,6.9638;-2.6677,1.551,7.1517;-4.1174,.8844,8.619;-4.9414,1.3274,9.2134;-3.3868,.5215,9.3614;-4.7558,-.306,7.9366;-5.1393,-1.2792,8.6598;-5.3688,-.0319,7.0488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263362582512</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">0.009781833632 0.001238357741 0.043174854772 0.008422532350</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">-0.116750093 -0.004225141 0.000115852 0.000273476 0.000366815 0.000782607 0.001087322 0.001172095 0.001754189 0.002530349 0.002796637 0.003516447 0.004393045 0.005516998 0.006297132 0.006608059 0.006756068 0.008287819 0.009296728 0.010814314 0.012272717 0.015073535 0.016510775 0.018269795 0.019715668 0.020992192 0.022759740 0.023810688 0.029275137 0.031148520 0.033078935 0.035619743 0.039266692 0.042394884 0.044891591 0.046511914 0.047245867 0.048284280 0.051232352 0.051783827 0.052292887 0.053418600 0.053814923 0.055824705 0.057443697 0.061667021 0.062775791 0.066114392 0.067481143 0.070388420 0.075586555 0.076352263 0.077140679 0.078174898 0.079412522 0.080241149 0.084320067 0.085951515 0.093418024 0.094254360 0.101877656 0.106982541 0.109842227 0.112611709 0.114930783 0.117319399 0.117931952 0.120745703 0.129834075 0.131329315 0.133659986 0.138029942 0.142947990 0.145661046 0.148509804 0.154638656 0.169852630 0.174872284 0.176730785 0.185746669 0.187636278 0.192379500 0.194874198 0.202548097 0.209189504 0.214336713 0.222477650 0.231763304 0.245282793 0.258877322 0.273929895 0.290112860 0.301093737 0.320858354 0.362930731 0.388208264 0.392302217 0.432337280 0.478325456 0.545923554 0.552708860 0.598384164 0.609001106 0.639414323 0.684792235 0.744363956 0.751865674 0.764336596 0.770724030 0.777575394 0.784725545 0.791878175 0.793972788 0.809317756 0.817177591 0.822447818 0.825971790 0.850285311 0.856433760 0.864021336 0.879846920 0.892526302 0.900253885 0.904748125 0.913706815 0.917848614 0.922758587 0.933407368 0.960413670 0.969210502 1.023149031 1.035326977 1.079130998 1.080237007 1.294109971</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="-4.53207633" y3="-2.00666824" z3="1.73267929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69741083" y3="-0.98332934" z3="2.11614415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01414395" y3="-2.06864248" z3="0.73489425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44340697" y3="-2.14041574" z3="1.59767104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.09891658" y3="-3.06002602" z3="2.6732422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.01459823" y3="-4.05257012" z3="2.19969738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.17957958" y3="-2.88192473" z3="2.81334122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.42080578" y3="-3.12512884" z3="4.04319294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34966656" y3="-3.3737426" z3="3.91630457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.87058204" y3="-3.94470976" z3="4.63544782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5433543" y3="-1.83146222" z3="4.85839006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.61485413" y3="-1.54409172" z3="4.91472918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.99502937" y3="-1.00417865" z3="4.3754475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0496307" y3="-2.01352349" z3="6.26826921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2538121" y3="-1.65436672" z3="8.02278267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89835963" y3="-2.67698029" z3="7.79378532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8737769" y3="-1.7601218" z3="8.93172395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04767551" y3="-0.7614815" z3="8.32853236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55283576" y3="-1.14830544" z3="9.23866942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39790571" y3="0.25235312" z3="8.58509755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00913924" y3="-0.67371036" z3="7.20944152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48297659" y3="-0.30761872" z3="6.27840418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.358577" y3="-1.69195639" z3="6.98312316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18229869" y3="0.23205336" z3="7.53809547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92537041" y3="0.14597877" z3="6.72492094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68373007" y3="-0.14028242" z3="8.45136467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81798962" y3="1.70549471" z3="7.72283513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17464078" y3="1.86684287" z3="8.60450432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72135676" y3="2.32377833" z3="7.85991782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.2766728" y3="2.09341998" z3="6.84037501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.65083009" y3="-2.91120504" z3="6.97957207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.95458505" y3="-2.35769397" z3="7.91492172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1154562" y3="-1.16977413" z3="6.87023381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.6915194" y3="-0.40062137" z3="6.21642552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.04916252" y3="3.18260886" z3="8.49548603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88691582" y3="3.65533536" z3="9.03850742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.6074238" y3="3.94106509" z3="7.82720779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.2820912" y3="2.90541161" z3="9.24090513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51357835" y3="1.95785813" z3="7.71147344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.25970366" y3="2.260646" z3="6.95288111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.65552606" y3="1.54674596" z3="7.15268593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.11386792" y3="0.88364752" z3="8.6130252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93997647" y3="1.32870043" z3="9.20324751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38686624" y3="0.52136047" z3="9.35933976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75118868" y3="-0.30715814" z3="7.93060471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13583832" y3="-1.2786051" z3="8.65430025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36305362" y3="-0.0336679" z3="7.04151013">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5321,-2.0067,1.7327;-4.6974,-.9833,2.1161;-5.0141,-2.0686,.7349;-3.4434,-2.1404,1.5977;-5.0989,-3.06,2.6732;-5.0146,-4.0526,2.1997;-6.1796,-2.8819,2.8133;-4.4208,-3.1251,4.0432;-3.3497,-3.3737,3.9163;-4.8706,-3.9447,4.6354;-4.5434,-1.8315,4.8584;-5.6149,-1.5441,4.9147;-3.995,-1.0042,4.3754;-4.0496,-2.0135,6.2683;-2.2538,-1.6544,8.0228;-1.8984,-2.677,7.7938;-2.8738,-1.7601,8.9317;-1.0477,-.7615,8.3285;-.5528,-1.1483,9.2387;-1.3979,.2524,8.5851;-.0091,-.6737,7.2094;-.483,-.3076,6.2784;.3586,-1.692,6.9831;1.1823,.2321,7.5381;1.9254,.146,6.7249;1.6837,-.1403,8.4514;.818,1.7055,7.7228;.1746,1.8668,8.6045;1.7214,2.3238,7.8599;.2767,2.0934,6.8404;-4.6508,-2.9112,6.9796;-4.9546,-2.3577,7.9149;-3.1155,-1.1698,6.8702;-2.6915,-.4006,6.2164;-3.0492,3.1826,8.4955;-3.8869,3.6553,9.0385;-2.6074,3.9411,7.8272;-2.2821,2.9054,9.2409;-3.5136,1.9579,7.7115;-4.2597,2.2606,6.9529;-2.6555,1.5467,7.1527;-4.1139,.8836,8.613;-4.94,1.3287,9.2032;-3.3869,.5214,9.3593;-4.7512,-.3072,7.9306;-5.1358,-1.2786,8.6543;-5.3631,-.0337,7.0415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263334078641</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">0.006738924111 0.001385591001 0.038391943803 0.008420607499</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">-0.116764213 -0.004221691 0.000111347 0.000271501 0.000371831 0.000784197 0.001085544 0.001171683 0.001766989 0.002528863 0.002797247 0.003520461 0.004392891 0.005517326 0.006323776 0.006604297 0.006939964 0.008314811 0.009384201 0.010809548 0.012273449 0.015437669 0.017584083 0.018974295 0.020750733 0.021079097 0.022767846 0.023889985 0.029278303 0.031866520 0.033098986 0.035620369 0.039268028 0.042410633 0.044916168 0.046511036 0.047285654 0.048428706 0.051232638 0.051783226 0.052292183 0.053416589 0.053814172 0.055962333 0.057443575 0.061784930 0.062871367 0.066270394 0.067782268 0.070385535 0.075584833 0.076327201 0.077122692 0.078176353 0.079750143 0.080968821 0.084324476 0.085981004 0.093419636 0.094294731 0.101889044 0.107403954 0.110181056 0.112622320 0.115167580 0.117292351 0.118004959 0.121626261 0.129905693 0.131271814 0.133719265 0.138029259 0.142948491 0.145661684 0.149250484 0.154639358 0.169852403 0.174921301 0.176780202 0.186180718 0.187773856 0.192428116 0.194893981 0.202591707 0.209258140 0.214390124 0.222686520 0.231904674 0.245432022 0.259663299 0.273916842 0.290098520 0.301099766 0.320852498 0.363276930 0.388377957 0.392408584 0.432413808 0.478486320 0.546299285 0.552710603 0.598587952 0.609002901 0.639951680 0.685701290 0.745245094 0.751867452 0.764338767 0.770724501 0.777578100 0.784734486 0.791885559 0.793972803 0.815320456 0.818317546 0.822497488 0.825974349 0.850316061 0.856439221 0.864034673 0.879857578 0.894622884 0.900263724 0.904802715 0.914458587 0.917848257 0.922882738 0.933530865 0.960420411 0.969342125 1.024354494 1.035376821 1.079387987 1.080296519 1.294139984</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="-4.54436776" y3="-2.00959777" z3="1.72607884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69966718" y3="-0.98264532" z3="2.10139301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01334267" y3="-2.07491301" z3="0.73521872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.45628421" y3="-2.15540492" z3="1.58309796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12148466" y3="-3.05804275" z3="2.67848305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.05299017" y3="-4.05476526" z3="2.20154075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.20340904" y3="-2.86552626" z3="2.82928582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.42895977" y3="-3.12854155" z3="4.04357744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36236802" y3="-3.38270497" z3="3.90958675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.87282875" y3="-3.94294573" z3="4.63085965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.53645452" y3="-1.83166726" z3="4.85848466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.60037429" y3="-1.54193806" z3="4.91475432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.98689859" y3="-1.0117557" z3="4.37114137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04314544" y3="-2.0167922" z3="6.26749921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24847237" y3="-1.65704359" z3="8.02029592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.89015261" y3="-2.67806045" z3="7.78891592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86940573" y3="-1.76698459" z3="8.92775123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04532145" y3="-0.76233753" z3="8.33065854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54986555" y3="-1.1530088" z3="9.2387301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39882953" y3="0.2489506" z3="8.59299196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00643767" y3="-0.66527552" z3="7.2131231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48038595" y3="-0.29457241" z3="6.28414734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36410711" y3="-1.68108255" z3="6.98087809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18254395" y3="0.24087792" z3="7.54814978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92699303" y3="0.1608268" z3="6.73575894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68354474" y3="-0.13526108" z3="8.45996459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81499955" y3="1.71251056" z3="7.74090304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16996211" y3="1.86669843" z3="8.62330536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71702752" y3="2.33201029" z3="7.88290757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27367072" y3="2.10447548" z3="6.86029139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.64375511" y3="-2.91614016" z3="6.97811416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.94977347" y3="-2.36064857" z3="7.91236947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10995525" y3="-1.17239887" z3="6.8682441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.68642964" y3="-0.40529877" z3="6.21252618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.04688483" y3="3.18165778" z3="8.48874489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.88884256" y3="3.65644457" z3="9.02336729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.60008649" y3="3.93753687" z3="7.82092715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.28554892" y3="2.90755734" z3="9.24117395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.50505847" y3="1.9537781" z3="7.70602764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.24606327" y3="2.25339291" z3="6.94114517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.64289574" y3="1.54129433" z3="7.15464367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.11078572" y3="0.88248342" z3="8.60752505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93908075" y3="1.3301936" z3="9.19258672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38765991" y3="0.52130406" z3="9.35801664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.746511" y3="-0.30956542" z3="7.92541412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13222972" y3="-1.28102404" z3="8.64931545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35732596" y3="-0.03671266" z3="7.03543579">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5444,-2.0096,1.7261;-4.6997,-.9826,2.1014;-5.0133,-2.0749,.7352;-3.4563,-2.1554,1.5831;-5.1215,-3.058,2.6785;-5.053,-4.0548,2.2015;-6.2034,-2.8655,2.8293;-4.429,-3.1285,4.0436;-3.3624,-3.3827,3.9096;-4.8728,-3.9429,4.6309;-4.5365,-1.8317,4.8585;-5.6004,-1.5419,4.9148;-3.9869,-1.0118,4.3711;-4.0431,-2.0168,6.2675;-2.2485,-1.657,8.0203;-1.8902,-2.6781,7.7889;-2.8694,-1.767,8.9278;-1.0453,-.7623,8.3307;-.5499,-1.153,9.2387;-1.3988,.249,8.593;-.0064,-.6653,7.2131;-.4804,-.2946,6.2841;.3641,-1.6811,6.9809;1.1825,.2409,7.5481;1.927,.1608,6.7358;1.6835,-.1353,8.46;.815,1.7125,7.7409;.17,1.8667,8.6233;1.717,2.332,7.8829;.2737,2.1045,6.8603;-4.6438,-2.9161,6.9781;-4.9498,-2.3606,7.9124;-3.11,-1.1724,6.8682;-2.6864,-.4053,6.2125;-3.0469,3.1817,8.4887;-3.8888,3.6564,9.0234;-2.6001,3.9375,7.8209;-2.2855,2.9076,9.2412;-3.5051,1.9538,7.706;-4.2461,2.2534,6.9411;-2.6429,1.5413,7.1546;-4.1108,.8825,8.6075;-4.9391,1.3302,9.1926;-3.3877,.5213,9.358;-4.7465,-.3096,7.9254;-5.1322,-1.281,8.6493;-5.3573,-.0367,7.0354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263311603162</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">0.005193822942 0.001393469852 0.030248530621 0.008421923798</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">-0.116768841 -0.004817253 0.000110194 0.000272359 0.000373843 0.000784118 0.001099704 0.001188057 0.001762607 0.002538758 0.002799532 0.003521404 0.004440431 0.005535199 0.006333210 0.006613038 0.006931504 0.008318105 0.009422474 0.010807671 0.012273765 0.015557926 0.017581061 0.019050564 0.020986280 0.021343709 0.022817793 0.024136913 0.029283144 0.033039751 0.033769165 0.035621853 0.039272719 0.042446847 0.045012860 0.046518315 0.047304740 0.048489104 0.051234098 0.051783497 0.052292076 0.053414261 0.053813788 0.055981082 0.057441859 0.061780475 0.062860639 0.066256385 0.067750360 0.070384632 0.075591353 0.076630277 0.077482045 0.078222167 0.079870580 0.081996197 0.084327323 0.086018336 0.093446688 0.094321150 0.101906504 0.107591592 0.110408252 0.112624342 0.115206645 0.117338376 0.118118794 0.123018214 0.130053892 0.132157231 0.134042167 0.138028067 0.142949362 0.145661016 0.149954606 0.154641033 0.169854121 0.174940571 0.176991743 0.186609173 0.188043498 0.192735276 0.195096988 0.202601619 0.209256097 0.214421169 0.223058152 0.232106923 0.245743723 0.260359931 0.273892167 0.290117214 0.301125285 0.320845045 0.363968243 0.388866251 0.392650185 0.432569744 0.478625828 0.546863960 0.552716661 0.598793928 0.609005239 0.640425805 0.686576603 0.746237545 0.751867895 0.764344012 0.770724669 0.777583622 0.784734383 0.791886155 0.793972745 0.816073787 0.819469792 0.822507664 0.825974839 0.850328340 0.856549115 0.864745598 0.879874053 0.896844446 0.900266506 0.905029441 0.915674879 0.917848090 0.923063853 0.933854533 0.961609155 0.970226971 1.026102932 1.035375343 1.079608485 1.080350029 1.294145239</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="-4.55109521" y3="-2.01802015" z3="1.72176413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69586613" y3="-0.98940557" z3="2.0945556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.03714264" y3="-2.07408764" z3="0.72923124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46841445" y3="-2.17256155" z3="1.57830839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.13424511" y3="-3.05904963" z3="2.67810501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.07104754" y3="-4.05481967" z3="2.21058607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.20945719" y3="-2.86154427" z3="2.83138648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44391779" y3="-3.12792308" z3="4.03938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37714074" y3="-3.39650648" z3="3.89812643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.90307728" y3="-3.93674121" z3="4.64479301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.53442834" y3="-1.83067074" z3="4.85335265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.60161359" y3="-1.52152655" z3="4.91479856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.97476226" y3="-1.01423749" z3="4.36831193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03614244" y3="-2.0193036" z3="6.26221713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24157581" y3="-1.66069004" z3="8.01812165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.8800411" y3="-2.68009879" z3="7.78523971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86411206" y3="-1.7739674" z3="8.92404234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04115692" y3="-0.76389606" z3="8.33345909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54430981" y3="-1.15842547" z3="9.23913415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39767194" y3="0.24476398" z3="8.60203656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00297923" y3="-0.65694508" z3="7.21606524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4778916" y3="-0.28013027" z3="6.28984879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36958589" y3="-1.67052735" z3="6.97629436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18384893" y3="0.24948801" z3="7.55706565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92854204" y3="0.17694534" z3="6.74378374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68555138" y3="-0.13236651" z3="8.46641361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81239376" y3="1.71925439" z3="7.76026156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16533757" y3="1.8652011" z3="8.64304726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71276169" y3="2.34048564" z3="7.90823856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27159917" y3="2.11637947" z3="6.8812908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.63736456" y3="-2.91753885" z3="6.97315268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.94304677" y3="-2.3631818" z3="7.90788087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10186841" y3="-1.1763219" z3="6.8648239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67770096" y3="-0.4073133" z3="6.21071485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.04630608" y3="3.18081141" z3="8.48173712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.89258092" y3="3.65740949" z3="9.00772283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.59490634" y3="3.93404026" z3="7.81412024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29066559" y3="2.91048216" z3="9.24104193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.49744562" y3="1.94920275" z3="7.70087455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.23360516" y3="2.2447394" z3="6.92990747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.63104396" y3="1.53580766" z3="7.15705707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.10765288" y3="0.88038126" z3="8.60223233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93887906" y3="1.32987033" z3="9.18192371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38850557" y3="0.52117757" z3="9.35742334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74058911" y3="-0.31329586" z3="7.9206233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.12615353" y3="-1.28404979" z3="8.64508402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35070075" y3="-0.04195683" z3="7.02977195">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5511,-2.018,1.7218;-4.6959,-.9894,2.0946;-5.0371,-2.0741,.7292;-3.4684,-2.1726,1.5783;-5.1342,-3.059,2.6781;-5.071,-4.0548,2.2106;-6.2095,-2.8615,2.8314;-4.4439,-3.1279,4.0394;-3.3771,-3.3965,3.8981;-4.9031,-3.9367,4.6448;-4.5344,-1.8307,4.8534;-5.6016,-1.5215,4.9148;-3.9748,-1.0142,4.3683;-4.0361,-2.0193,6.2622;-2.2416,-1.6607,8.0181;-1.88,-2.6801,7.7852;-2.8641,-1.774,8.924;-1.0412,-.7639,8.3335;-.5443,-1.1584,9.2391;-1.3977,.2448,8.602;-.003,-.6569,7.2161;-.4779,-.2801,6.2898;.3696,-1.6705,6.9763;1.1838,.2495,7.5571;1.9285,.1769,6.7438;1.6856,-.1324,8.4664;.8124,1.7193,7.7603;.1653,1.8652,8.643;1.7128,2.3405,7.9082;.2716,2.1164,6.8813;-4.6374,-2.9175,6.9732;-4.943,-2.3632,7.9079;-3.1019,-1.1763,6.8648;-2.6777,-.4073,6.2107;-3.0463,3.1808,8.4817;-3.8926,3.6574,9.0077;-2.5949,3.934,7.8141;-2.2907,2.9105,9.241;-3.4974,1.9492,7.7009;-4.2336,2.2447,6.9299;-2.631,1.5358,7.1571;-4.1077,.8804,8.6022;-4.9389,1.3299,9.1819;-3.3885,.5212,9.3574;-4.7406,-.3133,7.9206;-5.1262,-1.284,8.6451;-5.3507,-.042,7.0298;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263277890488</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">0.006857553476 0.001495505288 0.031914160221 0.008420681425</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">-0.116769813 -0.005162929 0.000114204 0.000289816 0.000428923 0.000784819 0.001128246 0.001197129 0.001826127 0.002569000 0.002807450 0.003552524 0.004526685 0.005617920 0.006354685 0.006619106 0.007134867 0.008323533 0.009545408 0.010811017 0.012289152 0.015599167 0.017580206 0.019048158 0.020986365 0.021321560 0.022842628 0.024128578 0.029289229 0.033085442 0.034929835 0.035624299 0.039276381 0.042457376 0.045052841 0.046541805 0.047309288 0.048506766 0.051236838 0.051786915 0.052290850 0.053411247 0.053812917 0.056031926 0.057440746 0.061777794 0.062874579 0.066287097 0.067857949 0.070387160 0.075592647 0.076809126 0.078108610 0.079529055 0.080394745 0.082594903 0.084326437 0.086125576 0.093452574 0.094339002 0.101910479 0.107661905 0.110504204 0.112623815 0.115207164 0.117387335 0.118188790 0.123709958 0.130084102 0.132761463 0.134478885 0.138030155 0.142958149 0.145660621 0.150415794 0.154642299 0.169879660 0.174982528 0.177315636 0.186963736 0.188778944 0.193336473 0.195884141 0.202612421 0.209242786 0.214446310 0.223421274 0.232842007 0.246474107 0.260896988 0.273864813 0.290141963 0.301127077 0.320881817 0.364592786 0.389354289 0.393134552 0.432649419 0.478750727 0.547526153 0.552719466 0.598961628 0.609009041 0.640681609 0.686943798 0.747063844 0.751874017 0.764360202 0.770725466 0.777592135 0.784740547 0.791896877 0.793973344 0.816133926 0.819502703 0.822506099 0.825974812 0.850499372 0.856916708 0.867976353 0.879871413 0.897279642 0.900308725 0.905231321 0.917283079 0.917849484 0.923565859 0.934446399 0.963216431 0.972117558 1.028174999 1.035424385 1.079739059 1.080463751 1.294145719</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="-4.56576943" y3="-2.01927308" z3="1.72444038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69543882" y3="-0.98861897" z3="2.10272364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.05612867" y3="-2.06928216" z3="0.73684434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48147861" y3="-2.18902012" z3="1.57395644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15041495" y3="-3.05499931" z3="2.6788337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.1029617" y3="-4.05715372" z3="2.20738923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2271788" y3="-2.84301295" z3="2.8344686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45166978" y3="-3.13626384" z3="4.03978188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39174013" y3="-3.40858268" z3="3.89870882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.90251083" y3="-3.94088688" z3="4.63205796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52933491" y3="-1.83393439" z3="4.85189229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58713373" y3="-1.52422257" z3="4.91615551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.96409957" y3="-1.02522657" z3="4.35616549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03143981" y3="-2.02074204" z3="6.25925783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23693719" y3="-1.6639387" z3="8.01457586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.87221833" y3="-2.68203858" z3="7.7799356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86152846" y3="-1.78102004" z3="8.91893959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03870526" y3="-0.76571459" z3="8.3359798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54132363" y3="-1.16488687" z3="9.23956065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39701622" y3="0.24036289" z3="8.61110521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00023523" y3="-0.64883414" z3="7.2197319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47468958" y3="-0.26662297" z3="6.29575645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37480963" y3="-1.65993469" z3="6.97286285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18535173" y3="0.25800672" z3="7.56800889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93033006" y3="0.19235934" z3="6.75447421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68766882" y3="-0.12861983" z3="8.47471699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81096793" y3="1.72523313" z3="7.78011219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16462309" y3="1.86589603" z3="8.66293343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70995221" y3="2.3463705" z3="7.93083636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26908849" y3="2.12636259" z3="6.90406238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.63274661" y3="-2.91928792" z3="6.96998166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.93833914" y3="-2.36437032" z3="7.90435157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09634625" y3="-1.17837985" z3="6.86077602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67106614" y3="-0.41095458" z3="6.2064927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.04642942" y3="3.18171195" z3="8.47217349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.89780057" y3="3.66014828" z3="8.9884663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.5901193" y3="3.93187556" z3="7.80441167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29694408" y3="2.91619672" z3="9.23941128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.48964191" y3="1.94548015" z3="7.69404487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.22078791" y3="2.23576167" z3="6.91618879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.61850506" y3="1.5308734" z3="7.1586479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.10432239" y3="0.88006302" z3="8.5962161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93772676" y3="1.33192437" z3="9.1706978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3888612" y3="0.5223624" z3="9.35553363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73552835" y3="-0.31491392" z3="7.91591906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.12022136" y3="-1.28558879" z3="8.64123862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34540639" y3="-0.04532633" z3="7.02453191">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5658,-2.0193,1.7244;-4.6954,-.9886,2.1027;-5.0561,-2.0693,.7368;-3.4815,-2.189,1.574;-5.1504,-3.055,2.6788;-5.103,-4.0572,2.2074;-6.2272,-2.843,2.8345;-4.4517,-3.1363,4.0398;-3.3917,-3.4086,3.8987;-4.9025,-3.9409,4.6321;-4.5293,-1.8339,4.8519;-5.5871,-1.5242,4.9162;-3.9641,-1.0252,4.3562;-4.0314,-2.0207,6.2593;-2.2369,-1.6639,8.0146;-1.8722,-2.682,7.7799;-2.8615,-1.781,8.9189;-1.0387,-.7657,8.336;-.5413,-1.1649,9.2396;-1.397,.2404,8.6111;.0002,-.6488,7.2197;-.4747,-.2666,6.2958;.3748,-1.6599,6.9729;1.1854,.258,7.568;1.9303,.1924,6.7545;1.6877,-.1286,8.4747;.811,1.7252,7.7801;.1646,1.8659,8.6629;1.71,2.3464,7.9308;.2691,2.1264,6.9041;-4.6327,-2.9193,6.97;-4.9383,-2.3644,7.9044;-3.0963,-1.1784,6.8608;-2.6711,-.411,6.2065;-3.0464,3.1817,8.4722;-3.8978,3.6601,8.9885;-2.5901,3.9319,7.8044;-2.2969,2.9162,9.2394;-3.4896,1.9455,7.694;-4.2208,2.2358,6.9162;-2.6185,1.5309,7.1586;-4.1043,.8801,8.5962;-4.9377,1.3319,9.1707;-3.3889,.5224,9.3555;-4.7355,-.3149,7.9159;-5.1202,-1.2856,8.6412;-5.3454,-.0453,7.0245;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263251757747</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">0.008454183239 0.001576739555 0.027525258168 0.008421462963</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">-0.116769915 -0.005314619 0.000107141 0.000286570 0.000431963 0.000788706 0.001134708 0.001209587 0.001889428 0.002573305 0.002813692 0.003580690 0.004529433 0.005669881 0.006352327 0.006617271 0.007224658 0.008337322 0.009527226 0.010891642 0.012337946 0.015609207 0.017603023 0.019047166 0.020988951 0.021601057 0.022861837 0.024157945 0.029297607 0.033116334 0.035244074 0.035626691 0.039276525 0.042456001 0.045052206 0.046560628 0.047308631 0.048514636 0.051242211 0.051789905 0.052289919 0.053408735 0.053811066 0.056187129 0.057438676 0.061993320 0.062870316 0.066311177 0.067956537 0.070382593 0.075593794 0.076850935 0.078145555 0.079890602 0.082210534 0.083633954 0.084353118 0.087257282 0.093452534 0.094434119 0.101915031 0.107758078 0.110542810 0.112623200 0.115198404 0.117469085 0.118252690 0.123953754 0.130081193 0.132745978 0.134431176 0.138027881 0.142976448 0.145659452 0.150435519 0.154643073 0.169995055 0.175060684 0.177678945 0.187115298 0.189704131 0.193835088 0.197554256 0.202762723 0.209235934 0.214527576 0.223763032 0.234053490 0.247643776 0.261246982 0.273859806 0.290263102 0.301157316 0.320878044 0.364946967 0.389797763 0.393782376 0.432732373 0.478762311 0.547774964 0.552723298 0.598977402 0.609011885 0.640676999 0.686934734 0.747796036 0.751874803 0.764361773 0.770725641 0.777601228 0.784742908 0.791909468 0.793988610 0.816137020 0.819692259 0.822555045 0.825980236 0.850657984 0.857179597 0.873216862 0.879875072 0.897459291 0.900308404 0.905245859 0.917832750 0.918787903 0.924610868 0.935028372 0.964076113 0.975084874 1.030306189 1.035542436 1.079788561 1.080575558 1.294146576</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="-4.57789133" y3="-2.0222672" z3="1.72022515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69961814" y3="-0.99335174" z3="2.09693915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06885374" y3="-2.07385067" z3="0.73607143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50038475" y3="-2.19506372" z3="1.56219013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16686955" y3="-3.05303488" z3="2.68268663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.12463389" y3="-4.04519759" z3="2.20947349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23766884" y3="-2.83771299" z3="2.8462226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45801392" y3="-3.13397192" z3="4.03714337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39500046" y3="-3.42440552" z3="3.88834543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.92775993" y3="-3.93711221" z3="4.64236252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52184123" y3="-1.83715356" z3="4.84883994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58031287" y3="-1.5161893" z3="4.91396336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.96298356" y3="-1.03219094" z3="4.35976769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.02343752" y3="-2.02717335" z3="6.2566145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23127553" y3="-1.66672142" z3="8.01158252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.86413897" y3="-2.68337576" z3="7.77502005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85689132" y3="-1.78693663" z3="8.9143802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03561502" y3="-0.76719809" z3="8.33769463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53742383" y3="-1.17110633" z3="9.23856538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39659872" y3="0.23608483" z3="8.61955944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00320809" y3="-0.64062702" z3="7.22285111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47232688" y3="-0.25289672" z3="6.30165035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37975688" y3="-1.64909317" z3="6.96933501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18683753" y3="0.26546254" z3="7.57744209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93191827" y3="0.2069574" z3="6.76373289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68978771" y3="-0.12688107" z3="8.4815247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8104094" y3="1.73080937" z3="7.80144668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16317616" y3="1.86131894" z3="8.68689583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70857339" y3="2.35316875" z3="7.95836162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26762171" y3="2.13881062" z3="6.9286081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.62540849" y3="-2.92468704" z3="6.96796878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.93247317" y3="-2.3681512" z3="7.90154962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09054487" y3="-1.18219103" z3="6.85764672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.66583946" y3="-0.41587123" z3="6.20169388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.04726622" y3="3.18281185" z3="8.46157398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.90390235" y3="3.66272749" z3="8.96766631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.58656877" y3="3.92999026" z3="7.79346817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30392183" y3="2.92329933" z3="9.2367407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.4814975" y3="1.94120586" z3="7.68672794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.20747546" y3="2.22559969" z3="6.90184393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.60535687" y3="1.52600872" z3="7.15999237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.10029493" y3="0.87869741" z3="8.58979153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93528117" y3="1.33306336" z3="9.15988078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38781878" y3="0.52257073" z3="9.35253315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73020125" y3="-0.31801738" z3="7.91076779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11550729" y3="-1.28750285" z3="8.63721468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33987475" y3="-0.04931737" z3="7.01879552">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5779,-2.0223,1.7202;-4.6996,-.9934,2.0969;-5.0689,-2.0739,.7361;-3.5004,-2.1951,1.5622;-5.1669,-3.053,2.6827;-5.1246,-4.0452,2.2095;-6.2377,-2.8377,2.8462;-4.458,-3.134,4.0371;-3.395,-3.4244,3.8883;-4.9278,-3.9371,4.6424;-4.5218,-1.8372,4.8488;-5.5803,-1.5162,4.914;-3.963,-1.0322,4.3598;-4.0234,-2.0272,6.2566;-2.2313,-1.6667,8.0116;-1.8641,-2.6834,7.775;-2.8569,-1.7869,8.9144;-1.0356,-.7672,8.3377;-.5374,-1.1711,9.2386;-1.3966,.2361,8.6196;.0032,-.6406,7.2229;-.4723,-.2529,6.3017;.3798,-1.6491,6.9693;1.1868,.2655,7.5774;1.9319,.207,6.7637;1.6898,-.1269,8.4815;.8104,1.7308,7.8014;.1632,1.8613,8.6869;1.7086,2.3532,7.9584;.2676,2.1388,6.9286;-4.6254,-2.9247,6.968;-4.9325,-2.3682,7.9015;-3.0905,-1.1822,6.8576;-2.6658,-.4159,6.2017;-3.0473,3.1828,8.4616;-3.9039,3.6627,8.9677;-2.5866,3.93,7.7935;-2.3039,2.9233,9.2367;-3.4815,1.9412,7.6867;-4.2075,2.2256,6.9018;-2.6054,1.526,7.16;-4.1003,.8787,8.5898;-4.9353,1.3331,9.1599;-3.3878,.5226,9.3525;-4.7302,-.318,7.9108;-5.1155,-1.2875,8.6372;-5.3399,-.0493,7.0188;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263180351729</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">0.008527055233 0.001884798683 0.030884738993 0.008421455830</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">-0.116770082 -0.009839140 0.000103000 0.000288300 0.000454980 0.000798449 0.001169171 0.001217328 0.001891190 0.002589058 0.002814040 0.003582219 0.004547780 0.005675578 0.006360320 0.006646266 0.007279488 0.008336885 0.010136147 0.011115817 0.012338785 0.015623014 0.017654917 0.019055879 0.021006555 0.022367262 0.023001616 0.024150463 0.029303300 0.033135100 0.035319543 0.035627041 0.039276620 0.042460480 0.045056407 0.046589462 0.047319563 0.048513075 0.051247279 0.051789098 0.052289880 0.053410104 0.053811013 0.056289581 0.057436486 0.062760095 0.063587799 0.066357137 0.068531018 0.070401298 0.075607287 0.076929176 0.078265626 0.080491588 0.082535443 0.083586252 0.084411275 0.091528436 0.093455369 0.095750770 0.101951826 0.107966487 0.110541797 0.112625504 0.115230010 0.117725310 0.118545113 0.123937416 0.130135675 0.132862675 0.135274634 0.138026714 0.142999836 0.145658360 0.150573316 0.154649527 0.170150264 0.175157972 0.178038335 0.187171703 0.190318481 0.194188681 0.199936837 0.203356899 0.209220726 0.214826925 0.223874625 0.235972725 0.248668874 0.261352204 0.273960937 0.290734019 0.301174431 0.321034483 0.364956695 0.389943434 0.394419593 0.432838256 0.478912717 0.547813774 0.552723067 0.599082431 0.609011589 0.640984670 0.686997213 0.751390656 0.752017830 0.764361728 0.770729556 0.777613510 0.784745970 0.791943388 0.793997342 0.816171970 0.820169922 0.822644084 0.825982892 0.850813026 0.857393486 0.877000485 0.879872126 0.898944376 0.900339487 0.905395854 0.917831156 0.919949624 0.926649919 0.935466441 0.964220477 0.978882932 1.031262514 1.035660476 1.079787703 1.080573421 1.294178943</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="-4.58279649" y3="-2.02642051" z3="1.71791611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69016418" y3="-0.99189496" z3="2.0945356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.08808712" y3="-2.07217146" z3="0.73514937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.50404674" y3="-2.21324554" z3="1.5499247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.17732059" y3="-3.05088604" z3="2.68468157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.15223116" y3="-4.05673672" z3="2.21409038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25060916" y3="-2.81983574" z3="2.8549985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.47333466" y3="-3.14139976" z3="4.03790408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42351088" y3="-3.42382159" z3="3.88571066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.93022038" y3="-3.9349567" z3="4.6422253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5226809" y3="-1.83488675" z3="4.84935895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58296722" y3="-1.49154197" z3="4.91685396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.93209882" y3="-1.03231646" z3="4.35115831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01828352" y3="-2.02988891" z3="6.25504844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22495504" y3="-1.66973877" z3="8.01072924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.85542074" y3="-2.68515279" z3="7.7731317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85114546" y3="-1.79232524" z3="8.91261339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03191822" y3="-0.76841214" z3="8.33958408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53164379" y3="-1.17483984" z3="9.23786479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39578062" y3="0.23234726" z3="8.62592584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00543588" y3="-0.63383866" z3="7.2251104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47135076" y3="-0.24112446" z3="6.30668748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38393234" y3="-1.64003492" z3="6.965163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18726418" y3="0.2719114" z3="7.58465752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93189024" y3="0.22064777" z3="6.76980128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69178901" y3="-0.12600297" z3="8.4853404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8078415" y3="1.73462635" z3="7.81936621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16095949" y3="1.85843247" z3="8.70485147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70479927" y3="2.35693856" z3="7.98016295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26448603" y3="2.14772945" z3="6.94956026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.61804441" y3="-2.92913325" z3="6.96648383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.92588695" y3="-2.37243438" z3="7.90013526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08399546" y3="-1.18622099" z3="6.8563706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.6600182" y3="-0.41853382" z3="6.20092684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.05037189" y3="3.18299887" z3="8.45172831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9114042" y3="3.66348683" z3="8.94923922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.58722468" y3="3.92778516" z3="7.78282692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3117456" y3="2.92967794" z3="9.23303113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.47610382" y3="1.93616651" z3="7.68070965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.19805851" y3="2.21455385" z3="6.89024103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.59562481" y3="1.52130778" z3="7.16130625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.09698365" y3="0.87577388" z3="8.58486181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93380062" y3="1.33131264" z3="9.15148239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38649363" y3="0.52165461" z3="9.35030633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72500742" y3="-0.32273581" z3="7.90708209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11020213" y3="-1.29188873" z3="8.63416651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33434956" y3="-0.05559418" z3="7.01434773">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5828,-2.0264,1.7179;-4.6902,-.9919,2.0945;-5.0881,-2.0722,.7351;-3.504,-2.2132,1.5499;-5.1773,-3.0509,2.6847;-5.1522,-4.0567,2.2141;-6.2506,-2.8198,2.855;-4.4733,-3.1414,4.0379;-3.4235,-3.4238,3.8857;-4.9302,-3.935,4.6422;-4.5227,-1.8349,4.8494;-5.583,-1.4915,4.9169;-3.9321,-1.0323,4.3512;-4.0183,-2.0299,6.255;-2.225,-1.6697,8.0107;-1.8554,-2.6852,7.7731;-2.8511,-1.7923,8.9126;-1.0319,-.7684,8.3396;-.5316,-1.1748,9.2379;-1.3958,.2323,8.6259;.0054,-.6338,7.2251;-.4714,-.2411,6.3067;.3839,-1.64,6.9652;1.1873,.2719,7.5847;1.9319,.2206,6.7698;1.6918,-.126,8.4853;.8078,1.7346,7.8194;.161,1.8584,8.7049;1.7048,2.3569,7.9802;.2645,2.1477,6.9496;-4.618,-2.9291,6.9665;-4.9259,-2.3724,7.9001;-3.084,-1.1862,6.8564;-2.66,-.4185,6.2009;-3.0504,3.183,8.4517;-3.9114,3.6635,8.9492;-2.5872,3.9278,7.7828;-2.3117,2.9297,9.233;-3.4761,1.9362,7.6807;-4.1981,2.2146,6.8902;-2.5956,1.5213,7.1613;-4.097,.8758,8.5849;-4.9338,1.3313,9.1515;-3.3865,.5217,9.3503;-4.725,-.3227,7.9071;-5.1102,-1.2919,8.6342;-5.3343,-.0556,7.0143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262999773400</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">0.016255803921 0.002653473506 0.025781259237 0.008421261038</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">-0.116772244 -0.012882580 0.000100933 0.000294695 0.000493957 0.000797185 0.001181733 0.001244905 0.001893802 0.002608554 0.002822173 0.003597816 0.004581252 0.005708949 0.006371939 0.006656553 0.007454098 0.008342211 0.010542026 0.011677657 0.012363943 0.015737773 0.017668030 0.019054200 0.021169837 0.022546435 0.023216484 0.025141645 0.029302847 0.033136602 0.035344802 0.035628012 0.039277180 0.042459487 0.045104493 0.046617145 0.047351080 0.048557909 0.051246127 0.051805073 0.052290373 0.053421861 0.053817298 0.056280629 0.057440484 0.062790941 0.064335908 0.066437281 0.069785613 0.070799282 0.075633097 0.077005550 0.078385164 0.082093210 0.082497479 0.084040815 0.084433453 0.093093012 0.093625503 0.101598603 0.104882514 0.109356746 0.110541222 0.112669832 0.115427243 0.117951882 0.119966559 0.124245730 0.130324096 0.132984817 0.138022553 0.139289979 0.143143257 0.145668908 0.151924943 0.154709080 0.170225066 0.175161220 0.178530594 0.187241109 0.190315567 0.194279592 0.201740863 0.205495881 0.209222059 0.215460980 0.223903181 0.237256608 0.248659713 0.261362736 0.274301005 0.291811384 0.301215426 0.322995928 0.365189836 0.389982808 0.394632082 0.433020229 0.479784810 0.549433629 0.552732848 0.599759893 0.609011624 0.642066027 0.687032347 0.751855538 0.764347411 0.767302858 0.770760204 0.777670768 0.784794922 0.791979296 0.794000438 0.816312864 0.821480335 0.823349107 0.826028227 0.850920487 0.857610146 0.879203406 0.879939733 0.900142459 0.901689628 0.906282258 0.917845267 0.920512295 0.928604982 0.935589153 0.964219286 0.984828115 1.031760359 1.035770074 1.079787823 1.080746659 1.294295598</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="-4.59721219" y3="-2.03083782" z3="1.71609488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69360355" y3="-0.99723049" z3="2.09380981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.10682605" y3="-2.06868662" z3="0.73698397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52217703" y3="-2.22792046" z3="1.54761569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.1961086" y3="-3.04862305" z3="2.68527898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.17389735" y3="-4.04745261" z3="2.2195209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.25961321" y3="-2.817023" z3="2.85544862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.47965877" y3="-3.13339574" z3="4.03595169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42251247" y3="-3.43883539" z3="3.87595364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.94779716" y3="-3.92695321" z3="4.64509242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51524433" y3="-1.8308052" z3="4.84557145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56035454" y3="-1.5011325" z3="4.91605472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.94553649" y3="-1.03793793" z3="4.35041131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01321059" y3="-2.02811711" z3="6.25109227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21956175" y3="-1.67326888" z3="8.00915034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.84737077" y3="-2.68774747" z3="7.77071545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.84782289" y3="-1.79842214" z3="8.90986386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02830769" y3="-0.77038794" z3="8.34273726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52682415" y3="-1.1801376" z3="9.23907431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3942479" y3="0.22803001" z3="8.63468363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00862575" y3="-0.62655565" z3="7.22825735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46861381" y3="-0.22690289" z3="6.31260911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38785953" y3="-1.63065451" z3="6.96009038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18936053" y3="0.27853919" z3="7.59463047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93306693" y3="0.23570161" z3="6.77810882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69539529" y3="-0.12638903" z3="8.49151885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80732185" y3="1.73865771" z3="7.8411938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.1611744" y3="1.85531792" z3="8.72790099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70329281" y3="2.36079916" z3="8.00517692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26218865" y3="2.15700561" z3="6.97534152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.61421543" y3="-2.92829096" z3="6.96058699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.92092788" y3="-2.37486504" z3="7.89547734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07692938" y3="-1.1881229" z3="6.85383008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.65156415" y3="-0.42021169" z3="6.19980917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.0521723" y3="3.18395543" z3="8.43988539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9183973" y3="3.66520236" z3="8.9279285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.58580176" y3="3.92580459" z3="7.76983154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31879423" y3="2.9371155" z3="9.22849041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.46905624" y3="1.93157591" z3="7.67318288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.18657482" y3="2.20319173" z3="6.87606935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.58369055" y3="1.51636772" z3="7.16219835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.09286158" y3="0.87446021" z3="8.5790575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93140688" y3="1.33176015" z3="9.14174951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3848391" y3="0.52195757" z3="9.34773161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71952029" y3="-0.3252711" z3="7.90307995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.10412377" y3="-1.29389372" z3="8.63102939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32839284" y3="-0.06003241" z3="7.00948047">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5972,-2.0308,1.7161;-4.6936,-.9972,2.0938;-5.1068,-2.0687,.737;-3.5222,-2.2279,1.5476;-5.1961,-3.0486,2.6853;-5.1739,-4.0475,2.2195;-6.2596,-2.817,2.8554;-4.4797,-3.1334,4.036;-3.4225,-3.4388,3.876;-4.9478,-3.927,4.6451;-4.5152,-1.8308,4.8456;-5.5604,-1.5011,4.9161;-3.9455,-1.0379,4.3504;-4.0132,-2.0281,6.2511;-2.2196,-1.6733,8.0092;-1.8474,-2.6877,7.7707;-2.8478,-1.7984,8.9099;-1.0283,-.7704,8.3427;-.5268,-1.1801,9.2391;-1.3942,.228,8.6347;.0086,-.6266,7.2283;-.4686,-.2269,6.3126;.3879,-1.6307,6.9601;1.1894,.2785,7.5946;1.9331,.2357,6.7781;1.6954,-.1264,8.4915;.8073,1.7387,7.8412;.1612,1.8553,8.7279;1.7033,2.3608,8.0052;.2622,2.157,6.9753;-4.6142,-2.9283,6.9606;-4.9209,-2.3749,7.8955;-3.0769,-1.1881,6.8538;-2.6516,-.4202,6.1998;-3.0522,3.184,8.4399;-3.9184,3.6652,8.9279;-2.5858,3.9258,7.7698;-2.3188,2.9371,9.2285;-3.4691,1.9316,7.6732;-4.1866,2.2032,6.8761;-2.5837,1.5164,7.1622;-4.0929,.8745,8.5791;-4.9314,1.3318,9.1417;-3.3848,.522,9.3477;-4.7195,-.3253,7.9031;-5.1041,-1.2939,8.631;-5.3284,-.06,7.0095;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263101759565</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">0.012128423775 0.002065879056 0.026934731948 0.008420611703</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">-0.116777363 -0.007064740 0.000109429 0.000295684 0.000493034 0.000804482 0.001182318 0.001250454 0.001943816 0.002609196 0.002823292 0.003597406 0.004578696 0.005720286 0.006376846 0.006676082 0.007441459 0.008339983 0.010532435 0.011848870 0.012364400 0.015900153 0.017847704 0.019113782 0.021312405 0.022610398 0.023224585 0.025478074 0.029302866 0.033202259 0.035362613 0.035631453 0.039277282 0.042460873 0.045107187 0.046617938 0.047382801 0.048700536 0.051247308 0.051820892 0.052291307 0.053426961 0.053817098 0.056279611 0.057438002 0.062802266 0.064394159 0.066453867 0.069939847 0.071225380 0.075644611 0.077010963 0.078399258 0.082173509 0.083096359 0.084208820 0.084444929 0.093179837 0.093739530 0.101768578 0.106981543 0.110497815 0.112090296 0.113104091 0.115713450 0.118012326 0.121056301 0.125719432 0.130525949 0.132982792 0.138026869 0.142310937 0.144331407 0.145748718 0.153911054 0.155053386 0.170226679 0.175371201 0.179158205 0.187276865 0.191117437 0.194275733 0.202014088 0.206793473 0.209337479 0.215562043 0.223898157 0.237216505 0.249573633 0.261365520 0.274289109 0.292029759 0.301212049 0.324178470 0.366249737 0.390037769 0.394734982 0.433013438 0.480070998 0.551459977 0.552791757 0.600212224 0.609015939 0.642355297 0.688322309 0.751854897 0.764346817 0.770717721 0.777506016 0.784060309 0.786711333 0.792073057 0.794001908 0.816592684 0.822175717 0.825793025 0.828012951 0.851025369 0.857836341 0.879515577 0.879971289 0.900217845 0.902574459 0.907582984 0.917851268 0.920573167 0.928736404 0.935686105 0.964372507 0.987883109 1.031794063 1.036220703 1.079812784 1.081082407 1.294335023</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="-4.60812492" y3="-2.03070727" z3="1.71765925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69666186" y3="-0.99782439" z3="2.09281264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.11348274" y3="-2.06648316" z3="0.74120316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53754792" y3="-2.23446584" z3="1.54652714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.20855055" y3="-3.04471791" z3="2.68750787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.20083208" y3="-4.04509102" z3="2.21768277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.27646201" y3="-2.79537879" z3="2.86317006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.48573777" y3="-3.14332193" z3="4.0344684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43540699" y3="-3.453226" z3="3.87649591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.95997499" y3="-3.93276058" z3="4.64364159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50806273" y3="-1.84119141" z3="4.84288838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56324726" y3="-1.48107431" z3="4.91923205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92062012" y3="-1.05052266" z3="4.34040851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00547465" y3="-2.03382039" z3="6.2481294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21431919" y3="-1.67598496" z3="8.00624226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.84022585" y3="-2.68934759" z3="7.76634043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.84352649" y3="-1.80386975" z3="8.90574989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02490879" y3="-0.7719751" z3="8.34424076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52261101" y3="-1.18622649" z3="9.23843358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39273709" y3="0.22389739" z3="8.64290438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01189494" y3="-0.61878907" z3="7.23050745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46638602" y3="-0.21432963" z3="6.31809349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39240297" y3="-1.62022835" z3="6.95589758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19171812" y3="0.28516103" z3="7.60204809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93439176" y3="0.24901206" z3="6.78520667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69955879" y3="-0.12472933" z3="8.49518985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80744678" y3="1.74247732" z3="7.86041752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16023917" y3="1.84841203" z3="8.74945789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70246738" y3="2.36630339" z3="8.03128825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26136614" y3="2.16780185" z3="6.99798055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.60911715" y3="-2.93077332" z3="6.95822579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.91553543" y3="-2.37623535" z3="7.89248104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07149532" y3="-1.19071625" z3="6.8507152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.6454643" y3="-0.42361198" z3="6.19672579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.05659261" y3="3.18592481" z3="8.42757879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92777125" y3="3.66704878" z3="8.9067013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.58835067" y3="3.92516255" z3="7.75599567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32769586" y3="2.94660442" z3="9.2224627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.46389788" y3="1.92723763" z3="7.66608562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.17754032" y3="2.19101596" z3="6.86291515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.57399169" y3="1.51207046" z3="7.16320258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.08914299" y3="0.87308778" z3="8.57431515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92849425" y3="1.33220978" z3="9.13410447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38251827" y3="0.52291673" z3="9.34511985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7143965" y3="-0.32845568" z3="7.90016646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09759947" y3="-1.29677128" z3="8.62934714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32446509" y3="-0.06437691" z3="7.00738336">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6081,-2.0307,1.7177;-4.6967,-.9978,2.0928;-5.1135,-2.0665,.7412;-3.5375,-2.2345,1.5465;-5.2086,-3.0447,2.6875;-5.2008,-4.0451,2.2177;-6.2765,-2.7954,2.8632;-4.4857,-3.1433,4.0345;-3.4354,-3.4532,3.8765;-4.96,-3.9328,4.6436;-4.5081,-1.8412,4.8429;-5.5632,-1.4811,4.9192;-3.9206,-1.0505,4.3404;-4.0055,-2.0338,6.2481;-2.2143,-1.676,8.0062;-1.8402,-2.6893,7.7663;-2.8435,-1.8039,8.9057;-1.0249,-.772,8.3442;-.5226,-1.1862,9.2384;-1.3927,.2239,8.6429;.0119,-.6188,7.2305;-.4664,-.2143,6.3181;.3924,-1.6202,6.9559;1.1917,.2852,7.602;1.9344,.249,6.7852;1.6996,-.1247,8.4952;.8074,1.7425,7.8604;.1602,1.8484,8.7495;1.7025,2.3663,8.0313;.2614,2.1678,6.998;-4.6091,-2.9308,6.9582;-4.9155,-2.3762,7.8925;-3.0715,-1.1907,6.8507;-2.6455,-.4236,6.1967;-3.0566,3.1859,8.4276;-3.9278,3.667,8.9067;-2.5884,3.9252,7.756;-2.3277,2.9466,9.2225;-3.4639,1.9272,7.6661;-4.1775,2.191,6.8629;-2.574,1.5121,7.1632;-4.0891,.8731,8.5743;-4.9285,1.3322,9.1341;-3.3825,.5229,9.3451;-4.7144,-.3285,7.9002;-5.0976,-1.2968,8.6293;-5.3245,-.0644,7.0074;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263119554565</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">0.008817354083 0.001604546073 0.029511274467 0.008421500449</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">-0.116775365 -0.005987161 0.000099089 0.000296981 0.000493520 0.000819219 0.001186990 0.001272528 0.002025611 0.002663854 0.002823365 0.003607893 0.004610462 0.005785295 0.006378375 0.006705898 0.007602186 0.008382861 0.010568782 0.011966418 0.012648574 0.016108232 0.017981822 0.019192393 0.021384330 0.022922496 0.023853086 0.025462818 0.029304480 0.033291857 0.035357235 0.035634985 0.039278014 0.042474467 0.045166765 0.046628905 0.047435981 0.048886263 0.051250264 0.051829828 0.052289878 0.053429976 0.053815343 0.056276743 0.057436176 0.062854543 0.064467068 0.066478236 0.069963696 0.071332544 0.075652098 0.077010128 0.078397264 0.082207105 0.083897979 0.084200424 0.084452679 0.093254229 0.093752500 0.101818683 0.107182300 0.110531712 0.112450495 0.113924099 0.115865221 0.118030678 0.121024832 0.126484032 0.130561114 0.132986206 0.138025061 0.142607402 0.145295347 0.146120861 0.154219576 0.155361375 0.170453378 0.176056333 0.179959009 0.187274990 0.193441357 0.194510886 0.201996697 0.206720767 0.209515121 0.215601518 0.223901404 0.237631931 0.252505899 0.261588565 0.274273710 0.292001784 0.301212979 0.324291274 0.366860689 0.390169650 0.395385530 0.433134631 0.480162512 0.551828412 0.552827951 0.600206147 0.609017396 0.642374807 0.690101376 0.751854964 0.764352988 0.770726352 0.777570325 0.784519703 0.791488672 0.792787313 0.794020723 0.816864207 0.822237269 0.825880963 0.833849828 0.851062215 0.857967470 0.879719470 0.880198299 0.900231916 0.902581791 0.908248701 0.917848708 0.920592918 0.929060195 0.936749338 0.964855918 0.988374992 1.032605424 1.036918014 1.080023960 1.081326156 1.294337556</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="-4.61408087" y3="-2.03437201" z3="1.71300176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68571281" y3="-0.99751187" z3="2.09390054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.14018841" y3="-2.06783142" z3="0.73911518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54365345" y3="-2.25081608" z3="1.52675292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.22094123" y3="-3.04052206" z3="2.69197539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.22139219" y3="-4.0426942" z3="2.22625574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2809074" y3="-2.7897244" z3="2.87171174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.49918778" y3="-3.14045099" z3="4.03505511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45460149" y3="-3.45264581" z3="3.870164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.97043375" y3="-3.92454162" z3="4.64841024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50946482" y3="-1.83470489" z3="4.84274095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.55127513" y3="-1.48156779" z3="4.9161223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92358736" y3="-1.05016513" z3="4.34374612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00104467" y3="-2.03783197" z3="6.24724258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.20889892" y3="-1.67936633" z3="8.0034232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.83279774" y3="-2.69154727" z3="7.76159468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.83831357" y3="-1.80999261" z3="8.90205036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02170102" y3="-0.77431434" z3="8.34490752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51787743" y3="-1.19228335" z3="9.23619508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3917724" y3="0.21889646" z3="8.64910114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01431759" y3="-0.61216948" z3="7.23218251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46441601" y3="-0.20079741" z3="6.32265128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39642407" y3="-1.61110579" z3="6.94965367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19320898" y3="0.29091527" z3="7.61108795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93550909" y3="0.26497045" z3="6.79198621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.70296662" y3="-0.12755747" z3="8.49997565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80770088" y3="1.74585544" z3="7.88432594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16517985" y3="1.84549285" z3="8.77506096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70202927" y3="2.36747284" z3="8.05591822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25842111" y3="2.17841687" z3="7.02749182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.60108836" y3="-2.9375362" z3="6.95799429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.90891989" y3="-2.38022464" z3="7.89232164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.066539" y3="-1.19480003" z3="6.84845324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.64171511" y3="-0.42846574" z3="6.1928455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.06017805" y3="3.18784029" z3="8.41428466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93601154" y3="3.66895872" z3="8.88470569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.59060656" y3="3.92450504" z3="7.7407836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33529193" y3="2.95661632" z3="9.21515318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.45816217" y3="1.92278107" z3="7.6584158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.16788991" y3="2.1790607" z3="6.84939328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.56375576" y3="1.5080001" z3="7.16333157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.08502379" y3="0.8712806" z3="8.56898509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92575767" y3="1.33210282" z3="9.12552235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37976082" y3="0.52374945" z3="9.34230754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70896043" y3="-0.33230588" z3="7.89676694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09189818" y3="-1.30027394" z3="8.62676378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31943387" y3="-0.0694573" z3="7.00352291">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6141,-2.0344,1.713;-4.6857,-.9975,2.0939;-5.1402,-2.0678,.7391;-3.5437,-2.2508,1.5268;-5.2209,-3.0405,2.692;-5.2214,-4.0427,2.2263;-6.2809,-2.7897,2.8717;-4.4992,-3.1405,4.0351;-3.4546,-3.4526,3.8702;-4.9704,-3.9245,4.6484;-4.5095,-1.8347,4.8427;-5.5513,-1.4816,4.9161;-3.9236,-1.0502,4.3437;-4.001,-2.0378,6.2472;-2.2089,-1.6794,8.0034;-1.8328,-2.6915,7.7616;-2.8383,-1.81,8.9021;-1.0217,-.7743,8.3449;-.5179,-1.1923,9.2362;-1.3918,.2189,8.6491;.0143,-.6122,7.2322;-.4644,-.2008,6.3227;.3964,-1.6111,6.9497;1.1932,.2909,7.6111;1.9355,.265,6.792;1.703,-.1276,8.5;.8077,1.7459,7.8843;.1652,1.8455,8.7751;1.702,2.3675,8.0559;.2584,2.1784,7.0275;-4.6011,-2.9375,6.958;-4.9089,-2.3802,7.8923;-3.0665,-1.1948,6.8485;-2.6417,-.4285,6.1928;-3.0602,3.1878,8.4143;-3.936,3.669,8.8847;-2.5906,3.9245,7.7408;-2.3353,2.9566,9.2152;-3.4582,1.9228,7.6584;-4.1679,2.1791,6.8494;-2.5638,1.508,7.1633;-4.085,.8713,8.569;-4.9258,1.3321,9.1255;-3.3798,.5237,9.3423;-4.709,-.3323,7.8968;-5.0919,-1.3003,8.6268;-5.3194,-.0695,7.0035;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263104078956</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">0.005611786835 0.001398534334 0.027199933901 0.008422805532</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">-0.116779777 -0.004472149 0.000092645 0.000296823 0.000493769 0.000821012 0.001185776 0.001327457 0.002022131 0.002683426 0.002823383 0.003608827 0.004634956 0.005800374 0.006378381 0.006700825 0.007845807 0.008483765 0.010599702 0.012002910 0.013021708 0.016288769 0.018028083 0.019194861 0.021401258 0.022961505 0.024788875 0.026247867 0.029311151 0.033363149 0.035459163 0.035633979 0.039280181 0.042556300 0.045386296 0.046657466 0.047519046 0.049038410 0.051249447 0.051836496 0.052289248 0.053457690 0.053819942 0.056276355 0.057445748 0.062937484 0.064599180 0.066507409 0.069962094 0.071466799 0.075656480 0.077011730 0.078397966 0.082245484 0.084157969 0.084413033 0.084888905 0.093368045 0.093762154 0.101867076 0.107236898 0.110609041 0.112486924 0.114132747 0.115886872 0.118030827 0.121315874 0.126650228 0.130567430 0.133007722 0.138023595 0.142701879 0.145507528 0.146514990 0.154230250 0.155355908 0.170789507 0.176549455 0.180938981 0.187314638 0.194119571 0.195583416 0.202395246 0.207390935 0.209637482 0.215686482 0.223926479 0.237696458 0.254927340 0.262311732 0.274439212 0.292010074 0.301230673 0.324284328 0.366976787 0.390252480 0.395951254 0.433490286 0.481227176 0.551854840 0.552841243 0.600406022 0.609021005 0.642640434 0.691188939 0.751854996 0.764360727 0.770726184 0.777572575 0.784527008 0.791799388 0.793522574 0.794265519 0.817084373 0.822245770 0.825900359 0.836435739 0.851091300 0.858128943 0.879795684 0.882598182 0.900319333 0.902717120 0.908743525 0.917856821 0.920596320 0.929127092 0.937880936 0.965840713 0.988456475 1.033561925 1.038539441 1.080223318 1.081995656 1.294345382</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="-4.63011103" y3="-2.03681946" z3="1.71473406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69788737" y3="-1.0037821" z3="2.08945895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.14657539" y3="-2.06297285" z3="0.74317179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56545175" y3="-2.25832477" z3="1.53273356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.23566452" y3="-3.03908779" z3="2.69204142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.24755054" y3="-4.03929026" z3="2.22283236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.29506909" y3="-2.77774522" z3="2.87981942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.50316994" y3="-3.14188917" z3="4.03370472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4551924" y3="-3.47105826" z3="3.85972052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.98155278" y3="-3.92235051" z3="4.64913682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49954771" y3="-1.83741189" z3="4.84086367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.543588" y3="-1.46729662" z3="4.91828483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.90180424" y3="-1.05725154" z3="4.3333781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99476296" y3="-2.03711302" z3="6.24388629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2026579" y3="-1.68195732" z3="8.0022805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.82414908" y3="-2.69281105" z3="7.75782426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.83353516" y3="-1.81657308" z3="8.89988897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01768091" y3="-0.77521396" z3="8.34757677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5121084" y3="-1.19585387" z3="9.23632541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39042421" y3="0.2153714" z3="8.65618947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01705488" y3="-0.60490335" z3="7.23554373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46276164" y3="-0.18753329" z3="6.32950546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39924282" y3="-1.60150561" z3="6.94568944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19558461" y3="0.29532541" z3="7.61900914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93467432" y3="0.27531424" z3="6.79896138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.70793386" y3="-0.1294506" z3="8.50270929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.80911076" y3="1.74683457" z3="7.90495349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.16857948" y3="1.83637552" z3="8.79982167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7034557" y3="2.36885041" z3="8.08011653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25556353" y3="2.18531328" z3="7.05469176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.59681407" y3="-2.93693991" z3="6.95283475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.90322966" y3="-2.38462947" z3="7.88861609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05974728" y3="-1.19589758" z3="6.84731735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.63453151" y3="-0.42821699" z3="6.1928204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.06592869" y3="3.19055811" z3="8.40041982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94599241" y3="3.6710179" z3="8.86321116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.59630301" y3="3.92466681" z3="7.72428368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.34405967" y3="2.96763299" z3="9.20613704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.45499525" y3="1.91910438" z3="7.65100213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.16163991" y3="2.16725004" z3="6.83687391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.55649192" y3="1.50500706" z3="7.16303888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.08206014" y3="0.87041004" z3="8.56445957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92448931" y3="1.33199016" z3="9.11796778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37785875" y3="0.52577797" z3="9.34007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7036525" y3="-0.33549068" z3="7.89471425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0848943" y3="-1.30302522" z3="8.6257471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31475058" y3="-0.07506757" z3="7.00098417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6301,-2.0368,1.7147;-4.6979,-1.0038,2.0895;-5.1466,-2.063,.7432;-3.5655,-2.2583,1.5327;-5.2357,-3.0391,2.692;-5.2476,-4.0393,2.2228;-6.2951,-2.7777,2.8798;-4.5032,-3.1419,4.0337;-3.4552,-3.4711,3.8597;-4.9816,-3.9224,4.6491;-4.4995,-1.8374,4.8409;-5.5436,-1.4673,4.9183;-3.9018,-1.0573,4.3334;-3.9948,-2.0371,6.2439;-2.2027,-1.682,8.0023;-1.8241,-2.6928,7.7578;-2.8335,-1.8166,8.8999;-1.0177,-.7752,8.3476;-.5121,-1.1959,9.2363;-1.3904,.2154,8.6562;.0171,-.6049,7.2355;-.4628,-.1875,6.3295;.3992,-1.6015,6.9457;1.1956,.2953,7.619;1.9347,.2753,6.799;1.7079,-.1295,8.5027;.8091,1.7468,7.905;.1686,1.8364,8.7998;1.7035,2.3689,8.0801;.2556,2.1853,7.0547;-4.5968,-2.9369,6.9528;-4.9032,-2.3846,7.8886;-3.0597,-1.1959,6.8473;-2.6345,-.4282,6.1928;-3.0659,3.1906,8.4004;-3.946,3.671,8.8632;-2.5963,3.9247,7.7243;-2.3441,2.9676,9.2061;-3.455,1.9191,7.651;-4.1616,2.1673,6.8369;-2.5565,1.505,7.163;-4.0821,.8704,8.5645;-4.9245,1.332,9.118;-3.3779,.5258,9.3401;-4.7037,-.3355,7.8947;-5.0849,-1.303,8.6257;-5.3148,-.0751,7.001;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263086280125</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">0.005523581212 0.001248694806 0.028426742915 0.008422611743</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">-0.116788957 -0.004243069 0.000098290 0.000297635 0.000507699 0.000854566 0.001185213 0.001383739 0.002104409 0.002693140 0.002824545 0.003614171 0.004636525 0.005812070 0.006385938 0.006713680 0.007932771 0.008611518 0.010626090 0.012023582 0.013053648 0.016332786 0.018047254 0.019194843 0.021402381 0.022960819 0.024951763 0.027325301 0.029313888 0.033365567 0.035627716 0.036069664 0.039283091 0.042631685 0.045651764 0.046689639 0.047604704 0.049245904 0.051252810 0.051841483 0.052291169 0.053486487 0.053872095 0.056282889 0.057438800 0.063016881 0.064667582 0.066544212 0.069993379 0.071724238 0.075660008 0.077026991 0.078412982 0.082241244 0.084213102 0.084416500 0.086168504 0.093429458 0.093802477 0.101894854 0.107282781 0.110641832 0.112492580 0.114111676 0.115887493 0.118030640 0.122059708 0.126657011 0.130614434 0.133098090 0.138021943 0.142776120 0.145582176 0.146847207 0.154230261 0.155364140 0.170933516 0.176732068 0.181984734 0.187425323 0.194194984 0.195539539 0.202882924 0.208781179 0.209814016 0.216505572 0.224012861 0.237847048 0.255163569 0.262740155 0.275203839 0.292002784 0.301237827 0.324398578 0.366972632 0.390251345 0.395944249 0.433895788 0.483285105 0.552512566 0.553354604 0.600817466 0.609021096 0.642907037 0.691437806 0.751856094 0.764360992 0.770738634 0.777572402 0.784531085 0.791799603 0.793534786 0.794337708 0.817114378 0.822268124 0.825900519 0.836511816 0.851090993 0.858134830 0.879827504 0.885338491 0.900469779 0.902775414 0.909826007 0.917860088 0.920655563 0.929332674 0.938071567 0.966657337 0.988840734 1.033713126 1.039789379 1.080237896 1.082776675 1.294425566</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">72</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.63288897" y3="-2.0351661" z3="1.71412193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68208518" y3="-0.99417257" z3="2.09369509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.16498421" y3="-2.0564472" z3="0.74503459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.5670682" y3="-2.27321478" z3="1.52294353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25047554" y3="-3.0344278" z3="2.69452213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.27153431" y3="-4.03522351" z3="2.22855752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.30742479" y3="-2.76217832" z3="2.88303283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.51154017" y3="-3.14866436" z3="4.03047999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4748423" y3="-3.4748884" z3="3.86044619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.99341319" y3="-3.92604121" z3="4.64869245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49633265" y3="-1.84483549" z3="4.83799294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53783955" y3="-1.46790078" z3="4.92112095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.90609564" y3="-1.06946266" z3="4.3363925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98854685" y3="-2.04374969" z3="6.24228111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19683374" y3="-1.68450559" z3="7.99937201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.81579464" y3="-2.6941559" z3="7.7550932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82751134" y3="-1.82037087" z3="8.89609893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01371686" y3="-0.77661094" z3="8.3479038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50710375" y3="-1.20122165" z3="9.23476707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38849539" y3="0.2116656" z3="8.66313855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02015884" y3="-0.5979536" z3="7.23559883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46047648" y3="-0.17296565" z3="6.3333156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40144661" y3="-1.59259769" z3="6.93776799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19949508" y3="0.29903736" z3="7.6250378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93760371" y3="0.28925416" z3="6.80186557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.71433239" y3="-0.13464437" z3="8.50352984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8125425" y3="1.74790095" z3="7.92754602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.17272918" y3="1.82648084" z3="8.82488911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.70690423" y3="2.37043211" z3="8.10854327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25790048" y3="2.19543478" z3="7.08141813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.59130675" y3="-2.94020684" z3="6.95371083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.895802" y3="-2.38503947" z3="7.88873973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05443287" y3="-1.19991804" z3="6.84383606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.62924214" y3="-0.43337994" z3="6.1887334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.07375527" y3="3.19489663" z3="8.38631554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95873312" y3="3.67382557" z3="8.84189744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.60465121" y3="3.92712327" z3="7.7075855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35432071" y3="2.9810624" z3="9.19695104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.45292497" y3="1.91661188" z3="7.64283189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.15719479" y3="2.156216" z3="6.82395215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.54997778" y3="1.5038976" z3="7.16154867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07901239" y3="0.8699129" z3="8.55933096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92229403" y3="1.33208595" z3="9.11075089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37493111" y3="0.528769" z3="9.33642236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69863176" y3="-0.33866717" z3="7.8925117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0770659" y3="-1.30594298" z3="8.62541485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31131651" y3="-0.08071618" z3="6.99961933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6329,-2.0352,1.7141;-4.6821,-.9942,2.0937;-5.165,-2.0564,.745;-3.5671,-2.2732,1.5229;-5.2505,-3.0344,2.6945;-5.2715,-4.0352,2.2286;-6.3074,-2.7622,2.883;-4.5115,-3.1487,4.0305;-3.4748,-3.4749,3.8604;-4.9934,-3.926,4.6487;-4.4963,-1.8448,4.838;-5.5378,-1.4679,4.9211;-3.9061,-1.0695,4.3364;-3.9885,-2.0437,6.2423;-2.1968,-1.6845,7.9994;-1.8158,-2.6942,7.7551;-2.8275,-1.8204,8.8961;-1.0137,-.7766,8.3479;-.5071,-1.2012,9.2348;-1.3885,.2117,8.6631;.0202,-.598,7.2356;-.4605,-.173,6.3333;.4014,-1.5926,6.9378;1.1995,.299,7.625;1.9376,.2893,6.8019;1.7143,-.1346,8.5035;.8125,1.7479,7.9275;.1727,1.8265,8.8249;1.7069,2.3704,8.1085;.2579,2.1954,7.0814;-4.5913,-2.9402,6.9537;-4.8958,-2.385,7.8887;-3.0544,-1.1999,6.8438;-2.6292,-.4334,6.1887;-3.0738,3.1949,8.3863;-3.9587,3.6738,8.8419;-2.6047,3.9271,7.7076;-2.3543,2.9811,9.197;-3.4529,1.9166,7.6428;-4.1572,2.1562,6.824;-2.55,1.5039,7.1615;-4.079,.8699,8.5593;-4.9223,1.3321,9.1108;-3.3749,.5288,9.3364;-4.6986,-.3387,7.8925;-5.0771,-1.3059,8.6254;-5.3113,-.0807,6.9996;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263011944316</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">0.005939834998 0.001700573580 0.033167285519 0.008421597062</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">-0.116789007 -0.007325287 0.000078646 0.000297047 0.000502250 0.000863122 0.001186709 0.001378524 0.002094072 0.002767264 0.002882485 0.003611266 0.004650520 0.005908196 0.006393507 0.006743578 0.007927914 0.008599181 0.010641873 0.012013539 0.013133781 0.016370043 0.018131513 0.019285431 0.021404558 0.022962663 0.024993549 0.027757565 0.029313734 0.033395042 0.035627305 0.037434086 0.039289999 0.042654963 0.045775227 0.046685650 0.047624951 0.049599769 0.051258566 0.051848489 0.052289060 0.053493375 0.053932311 0.056287500 0.057434154 0.063048167 0.064658288 0.066549173 0.070049964 0.071999267 0.075659455 0.077043728 0.078437866 0.082242097 0.084306043 0.084429823 0.088747365 0.093437581 0.093975895 0.101919983 0.107371719 0.110631930 0.112491471 0.114239263 0.115889663 0.118030788 0.122854001 0.126657085 0.130637112 0.133196123 0.138019999 0.142848105 0.145611625 0.147204665 0.154230661 0.155363861 0.170950154 0.176746904 0.182987362 0.187543455 0.194224896 0.196509040 0.203251089 0.209506365 0.209999774 0.218057001 0.224203753 0.239927351 0.255442744 0.262706891 0.277282025 0.292226013 0.301256242 0.324744266 0.366985200 0.390269932 0.396201780 0.434482615 0.485423788 0.552657590 0.555564617 0.601285572 0.609022645 0.643252018 0.691477079 0.751858489 0.764363373 0.770745697 0.777581195 0.784554909 0.791801743 0.793566023 0.794335455 0.817135316 0.822291509 0.825900422 0.837389033 0.851091039 0.858389041 0.879828433 0.887705507 0.900495549 0.902813660 0.911194706 0.917862770 0.920945122 0.930886103 0.938215468 0.967128579 0.989836633 1.033711575 1.040456690 1.080344395 1.083111649 1.294591845</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="-4.64189773" y3="-2.03401587" z3="1.7151523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69097897" y3="-1.00467915" z3="2.09416762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.17022875" y3="-2.05522431" z3="0.74878783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58465069" y3="-2.26858573" z3="1.51912632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.25480794" y3="-3.02633141" z3="2.69930879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.28439713" y3="-4.02850763" z3="2.23256864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.30761137" y3="-2.75059785" z3="2.88830126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52750268" y3="-3.14725479" z3="4.03638401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.48396681" y3="-3.49372767" z3="3.86055929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.01084889" y3="-3.92343358" z3="4.64853729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50298272" y3="-1.8427191" z3="4.84122232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53608375" y3="-1.46565725" z3="4.91998497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.892789" y3="-1.07063466" z3="4.32793601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98779204" y3="-2.04734388" z3="6.24244349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19162476" y3="-1.68835424" z3="7.99494183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.80757527" y3="-2.69667962" z3="7.74856741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82291052" y3="-1.82802256" z3="8.8913143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01089781" y3="-0.77833065" z3="8.34725015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50272457" y3="-1.20640245" z3="9.231413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38737588" y3="0.20728377" z3="8.66752408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02308327" y3="-0.5903987" z3="7.23598415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45713657" y3="-0.15729041" z3="6.33705092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.4042563" y3="-1.58281326" z3="6.92841296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20336684" y3="0.30364251" z3="7.63416403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93930332" y3="0.30270914" z3="6.80923001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.72021189" y3="-0.14013937" z3="8.50669714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.81764301" y3="1.74902186" z3="7.95250796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.18589488" y3="1.82354833" z3="8.85198464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.71238819" y3="2.36657064" z3="8.13022885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25744283" y3="2.2035434" z3="7.11458541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.58570269" y3="-2.94685134" z3="6.9552863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.88924607" y3="-2.38987918" z3="7.89074745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05067726" y3="-1.20448008" z3="6.84058926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.62661304" y3="-0.43919551" z3="6.18338128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.08148228" y3="3.19850055" z3="8.3710896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97121629" y3="3.67540891" z3="8.81965723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.61352342" y3="3.92921029" z3="7.68986798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.36439362" y3="2.99405701" z3="9.18632323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.45007874" y3="1.9134692" z3="7.63360844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.15173523" y3="2.14452595" z3="6.80979658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.54255196" y3="1.50252529" z3="7.15905878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07528102" y3="0.86876217" z3="8.55324252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91985026" y3="1.33152299" z3="9.10238681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37122584" y3="0.530927" z3="9.33188375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69341862" y3="-0.34252783" z3="7.88990128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06983387" y3="-1.30871879" z3="8.62524644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30746048" y3="-0.08709487" z3="6.99694793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6419,-2.034,1.7152;-4.691,-1.0047,2.0942;-5.1702,-2.0552,.7488;-3.5847,-2.2686,1.5191;-5.2548,-3.0263,2.6993;-5.2844,-4.0285,2.2326;-6.3076,-2.7506,2.8883;-4.5275,-3.1473,4.0364;-3.484,-3.4937,3.8606;-5.0108,-3.9234,4.6485;-4.503,-1.8427,4.8412;-5.5361,-1.4657,4.92;-3.8928,-1.0706,4.3279;-3.9878,-2.0473,6.2424;-2.1916,-1.6884,7.9949;-1.8076,-2.6967,7.7486;-2.8229,-1.828,8.8913;-1.0109,-.7783,8.3473;-.5027,-1.2064,9.2314;-1.3874,.2073,8.6675;.0231,-.5904,7.236;-.4571,-.1573,6.3371;.4043,-1.5828,6.9284;1.2034,.3036,7.6342;1.9393,.3027,6.8092;1.7202,-.1401,8.5067;.8176,1.749,7.9525;.1859,1.8235,8.852;1.7124,2.3666,8.1302;.2574,2.2035,7.1146;-4.5857,-2.9469,6.9553;-4.8892,-2.3899,7.8907;-3.0507,-1.2045,6.8406;-2.6266,-.4392,6.1834;-3.0815,3.1985,8.3711;-3.9712,3.6754,8.8197;-2.6135,3.9292,7.6899;-2.3644,2.9941,9.1863;-3.4501,1.9135,7.6336;-4.1517,2.1445,6.8098;-2.5426,1.5025,7.1591;-4.0753,.8688,8.5532;-4.9199,1.3315,9.1024;-3.3712,.5309,9.3319;-4.6934,-.3425,7.8899;-5.0698,-1.3087,8.6252;-5.3075,-.0871,6.9969;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262894441386</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">0.010338207249 0.002394588095 0.029921302247 0.008421189481</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">-0.116788976 -0.010384610 0.000068338 0.000301016 0.000505224 0.000881966 0.001187440 0.001475999 0.002197279 0.002764086 0.002879115 0.003654697 0.004664561 0.005896396 0.006393321 0.006743901 0.007969427 0.008685925 0.010644149 0.012046731 0.013305618 0.016550487 0.018265185 0.019803638 0.021418266 0.022961209 0.025017613 0.027971637 0.029315870 0.033502810 0.035627143 0.038497082 0.039312198 0.042653314 0.045771358 0.046709294 0.047623593 0.050171887 0.051296937 0.051860829 0.052290739 0.053490521 0.053918607 0.056934396 0.057442123 0.063051003 0.064654492 0.066554375 0.070121710 0.071984200 0.075663780 0.077041520 0.078432815 0.082266597 0.084286473 0.084437990 0.091019626 0.093440564 0.094239250 0.101930098 0.107410570 0.110713089 0.112500659 0.114435515 0.115894771 0.118030455 0.123237690 0.126667827 0.130634439 0.133303274 0.138028624 0.142863743 0.145611957 0.147345555 0.154261398 0.155433290 0.170980759 0.176745656 0.183716095 0.187555878 0.194222720 0.199457603 0.203557208 0.209655444 0.210080640 0.220556185 0.224494571 0.243166284 0.257720638 0.263288588 0.281351566 0.292771992 0.301264766 0.325590827 0.367200790 0.390346185 0.396880965 0.435186783 0.487089144 0.552691324 0.558954423 0.601779710 0.609041670 0.643866908 0.691535885 0.751858170 0.764366498 0.770745442 0.777585507 0.784586296 0.791825403 0.793588258 0.794353484 0.817267923 0.822322222 0.825914226 0.841623262 0.851133289 0.859933844 0.879833746 0.889810509 0.900498246 0.903339939 0.913107423 0.917919574 0.921465800 0.934212810 0.941381354 0.967560858 0.992981019 1.033869051 1.040859375 1.081404232 1.083166484 1.294716345</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="-4.65083796" y3="-2.03720658" z3="1.71651202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68272537" y3="-0.99574986" z3="2.09647571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.18598831" y3="-2.0471885" z3="0.75116587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58982753" y3="-2.28875421" z3="1.51598766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27101428" y3="-3.02886583" z3="2.69820955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.30942149" y3="-4.02529253" z3="2.22725909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.32260607" y3="-2.74262782" z3="2.89934534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52565709" y3="-3.14932837" z3="4.03240393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.4942699" y3="-3.49069087" z3="3.85289525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.01811162" y3="-3.91950287" z3="4.65523136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4893866" y3="-1.845367" z3="4.83948972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52915087" y3="-1.45012203" z3="4.92469602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.89320191" y3="-1.07818695" z3="4.33305768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98162039" y3="-2.04940712" z3="6.24139618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18538944" y3="-1.69084672" z3="7.99305465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.79865743" y3="-2.69728771" z3="7.74224713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8166239" y3="-1.83619602" z3="8.88887127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00770468" y3="-0.77779247" z3="8.34748136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49755421" y3="-1.20685229" z3="9.22941167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38800276" y3="0.20509348" z3="8.67057072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02509269" y3="-0.5827413" z3="7.23782022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4559696" y3="-0.14350507" z3="6.34320267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40558509" y3="-1.57230261" z3="6.92377151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20621266" y3="0.30584381" z3="7.64013125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93955367" y3="0.30965564" z3="6.81567294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.72476955" y3="-0.14433016" z3="8.50705717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82329268" y3="1.74810129" z3="7.97261906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.19707798" y3="1.81086219" z3="8.88074467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.72024667" y3="2.36502065" z3="8.1521837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25561809" y3="2.21108029" z3="7.14450672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.58207431" y3="-2.94840741" z3="6.95279859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.88432784" y3="-2.39531518" z3="7.89056916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04594393" y3="-1.20608088" z3="6.84071274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.62315586" y3="-0.4410035" z3="6.18208483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.09022296" y3="3.20111281" z3="8.35501601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98361272" y3="3.67507443" z3="8.79821152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.62503863" y3="3.93080202" z3="7.67099923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37455816" y3="3.00556608" z3="9.1730058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.44926176" y3="1.90992235" z3="7.62448388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.14874713" y3="2.13252633" z3="6.79682268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.53822339" y3="1.50080683" z3="7.15583745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07276584" y3="0.86765383" z3="8.54799893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91844108" y3="1.33089658" z3="9.09498849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36841463" y3="0.53334256" z3="9.32786138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6886319" y3="-0.34684303" z3="7.88841922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0632576" y3="-1.31207014" z3="8.62630049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.304534" y3="-0.09415885" z3="6.99576933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6508,-2.0372,1.7165;-4.6827,-.9957,2.0965;-5.186,-2.0472,.7512;-3.5898,-2.2888,1.516;-5.271,-3.0289,2.6982;-5.3094,-4.0253,2.2273;-6.3226,-2.7426,2.8993;-4.5257,-3.1493,4.0324;-3.4943,-3.4907,3.8529;-5.0181,-3.9195,4.6552;-4.4894,-1.8454,4.8395;-5.5292,-1.4501,4.9247;-3.8932,-1.0782,4.3331;-3.9816,-2.0494,6.2414;-2.1854,-1.6908,7.9931;-1.7987,-2.6973,7.7422;-2.8166,-1.8362,8.8889;-1.0077,-.7778,8.3475;-.4976,-1.2069,9.2294;-1.388,.2051,8.6706;.0251,-.5827,7.2378;-.456,-.1435,6.3432;.4056,-1.5723,6.9238;1.2062,.3058,7.6401;1.9396,.3097,6.8157;1.7248,-.1443,8.5071;.8233,1.7481,7.9726;.1971,1.8109,8.8807;1.7202,2.365,8.1522;.2556,2.2111,7.1445;-4.5821,-2.9484,6.9528;-4.8843,-2.3953,7.8906;-3.0459,-1.2061,6.8407;-2.6232,-.441,6.1821;-3.0902,3.2011,8.355;-3.9836,3.6751,8.7982;-2.625,3.9308,7.671;-2.3746,3.0056,9.173;-3.4493,1.9099,7.6245;-4.1487,2.1325,6.7968;-2.5382,1.5008,7.1558;-4.0728,.8677,8.548;-4.9184,1.3309,9.095;-3.3684,.5333,9.3279;-4.6886,-.3468,7.8884;-5.0633,-1.3121,8.6263;-5.3045,-.0942,6.9958;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262912635512</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">0.012385359887 0.002120865750 0.034455738630 0.008421264764</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">-0.116789601 -0.006405162 0.000074178 0.000300674 0.000511829 0.000907696 0.001191518 0.001530180 0.002188234 0.002786001 0.003065384 0.003647720 0.004665196 0.005974972 0.006393723 0.006795251 0.007981765 0.008734948 0.010652158 0.012078420 0.013289385 0.016532933 0.018269309 0.019963007 0.021421760 0.022961162 0.025016647 0.028043985 0.029316270 0.033519779 0.035627564 0.038593310 0.039320645 0.042653732 0.045784020 0.046703313 0.047621951 0.050356482 0.051311375 0.051904567 0.052310302 0.053487855 0.053964607 0.057419867 0.057787939 0.063050633 0.064666990 0.066552769 0.070115347 0.072084512 0.075662718 0.077052926 0.078446759 0.082432112 0.084400929 0.084437243 0.091710301 0.093457067 0.094312221 0.101928863 0.107407824 0.110754502 0.112511553 0.114475737 0.115916162 0.118030912 0.123224199 0.126675786 0.130633882 0.133361201 0.138051077 0.142865271 0.145612078 0.147347184 0.154327513 0.155589833 0.170988886 0.176761373 0.183905523 0.187559498 0.194226314 0.201651505 0.204006731 0.209703843 0.210141748 0.221903591 0.224841207 0.244966863 0.259626895 0.264753862 0.284806296 0.293514336 0.301503628 0.327256698 0.367345419 0.390405003 0.397668712 0.435252387 0.488125939 0.552691536 0.561400549 0.602090483 0.609063761 0.644667020 0.691531326 0.751858336 0.764387768 0.770750712 0.777597350 0.784596841 0.791836679 0.793795210 0.794442482 0.817272712 0.822320586 0.825924636 0.845585313 0.851243873 0.860871434 0.879836115 0.890796865 0.900498332 0.903834877 0.913870116 0.917915206 0.921766314 0.935412684 0.951299137 0.968136480 0.998234914 1.034038334 1.040887551 1.083147281 1.084397666 1.294755272</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="-4.65472255" y3="-2.03369403" z3="1.71760032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68292038" y3="-1.00122408" z3="2.10068612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.1966532" y3="-2.04066418" z3="0.75459679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60041423" y3="-2.28832361" z3="1.51614961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28111128" y3="-3.02136261" z3="2.70208769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.32937089" y3="-4.02210451" z3="2.23188272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.328544" y3="-2.72967901" z3="2.90014608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.53809743" y3="-3.15038561" z3="4.03384475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5031537" y3="-3.50508173" z3="3.85005998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.02655118" y3="-3.91854366" z3="4.65114562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49260435" y3="-1.84635884" z3="4.84107422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52147251" y3="-1.45635694" z3="4.92673634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.8804066" y3="-1.08135243" z3="4.32831293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97630955" y3="-2.05196716" z3="6.24084547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17850102" y3="-1.69168881" z3="7.99273441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.79016132" y3="-2.69679384" z3="7.74320443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80749223" y3="-1.83628027" z3="8.88826321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00251492" y3="-0.77808477" z3="8.34743004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49029172" y3="-1.20833898" z3="9.22806747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38545525" y3="0.20290422" z3="8.67470039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02679018" y3="-0.57743475" z3="7.23607907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45637165" y3="-0.12876733" z3="6.34660185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40462923" y3="-1.56552896" z3="6.91359695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21002148" y3="0.3057277" z3="7.6426392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94179033" y3="0.32311533" z3="6.81213162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.73186513" y3="-0.15765381" z3="8.50260775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.82738634" y3="1.74551104" z3="7.99746449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.199556" y3="1.79371329" z3="8.90731603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7248552" y3="2.36468466" z3="8.18663944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26153808" y3="2.21963216" z3="7.17298144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.5776248" y3="-2.94907301" z3="6.95280838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.87883867" y3="-2.39527688" z3="7.89008196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03967856" y3="-1.20881356" z3="6.83941012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61658321" y3="-0.4419042" z3="6.18255395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.09959868" y3="3.20447719" z3="8.33789688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99743996" y3="3.67636196" z3="8.77519749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.63665311" y3="3.93204094" z3="7.64995547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.38509318" y3="3.01820287" z3="9.15958399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.44986426" y3="1.90667424" z3="7.61513933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.14788671" y3="2.12010895" z3="6.78367946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.53523894" y3="1.49873358" z3="7.15235591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07114839" y3="0.86743937" z3="8.54353133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91743117" y3="1.3314932" z3="9.08879184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36605607" y3="0.53769702" z3="9.32463485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68495679" y3="-0.35020823" z3="7.88832511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05638046" y3="-1.31494309" z3="8.62800162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30232309" y3="-0.10129155" z3="6.9957777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6547,-2.0337,1.7176;-4.6829,-1.0012,2.1007;-5.1967,-2.0407,.7546;-3.6004,-2.2883,1.5161;-5.2811,-3.0214,2.7021;-5.3294,-4.0221,2.2319;-6.3285,-2.7297,2.9001;-4.5381,-3.1504,4.0338;-3.5032,-3.5051,3.8501;-5.0266,-3.9185,4.6511;-4.4926,-1.8464,4.8411;-5.5215,-1.4564,4.9267;-3.8804,-1.0814,4.3283;-3.9763,-2.052,6.2408;-2.1785,-1.6917,7.9927;-1.7902,-2.6968,7.7432;-2.8075,-1.8363,8.8883;-1.0025,-.7781,8.3474;-.4903,-1.2083,9.2281;-1.3855,.2029,8.6747;.0268,-.5774,7.2361;-.4564,-.1288,6.3466;.4046,-1.5655,6.9136;1.21,.3057,7.6426;1.9418,.3231,6.8121;1.7319,-.1577,8.5026;.8274,1.7455,7.9975;.1996,1.7937,8.9073;1.7249,2.3647,8.1866;.2615,2.2196,7.173;-4.5776,-2.9491,6.9528;-4.8788,-2.3953,7.8901;-3.0397,-1.2088,6.8394;-2.6166,-.4419,6.1826;-3.0996,3.2045,8.3379;-3.9974,3.6764,8.7752;-2.6367,3.932,7.65;-2.3851,3.0182,9.1596;-3.4499,1.9067,7.6151;-4.1479,2.1201,6.7837;-2.5352,1.4987,7.1524;-4.0711,.8674,8.5435;-4.9174,1.3315,9.0888;-3.3661,.5377,9.3246;-4.685,-.3502,7.8883;-5.0564,-1.3149,8.628;-5.3023,-.1013,6.9958;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262923436940</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">0.008370088263 0.001584718973 0.035189979179 0.008422227085</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">-0.116794796 -0.005671195 0.000059504 0.000300477 0.000510084 0.000912343 0.001236746 0.001546374 0.002216026 0.002786326 0.003540498 0.004527983 0.004949794 0.006103393 0.006421200 0.006935961 0.007994308 0.008729362 0.010649689 0.012107485 0.013407811 0.016727404 0.018268808 0.019955253 0.021441318 0.022963913 0.025082279 0.028036713 0.029323009 0.033698334 0.035635632 0.038617898 0.039321031 0.042681587 0.045819257 0.046768622 0.047717557 0.050342727 0.051310206 0.051973588 0.052362396 0.053485855 0.054060889 0.057403777 0.057831732 0.063053088 0.064673169 0.066552417 0.070118172 0.072178563 0.075723144 0.077066625 0.078472669 0.082480870 0.084423970 0.084801073 0.091716940 0.093478969 0.094306719 0.101953863 0.107447876 0.110746967 0.112509955 0.114473535 0.115947169 0.118031589 0.123273783 0.126926357 0.130640862 0.133463950 0.138050561 0.142865515 0.145627568 0.147359053 0.154401890 0.155800501 0.171064739 0.176793258 0.183895296 0.187561373 0.194337188 0.202476462 0.204026859 0.209693684 0.210197171 0.222577531 0.225361409 0.245207286 0.260338169 0.265705870 0.285875967 0.293503907 0.302247636 0.330432133 0.367446925 0.390421591 0.397830296 0.435997929 0.489147704 0.552695820 0.562391854 0.602280128 0.609092687 0.645092360 0.691796801 0.751897873 0.764450581 0.770751486 0.777605262 0.784954106 0.791835047 0.793790693 0.794452234 0.817479661 0.822327262 0.825938191 0.846934834 0.851465377 0.860867460 0.880140916 0.890780090 0.900497044 0.903939410 0.913994404 0.917946490 0.921825627 0.935550668 0.957369581 0.968933052 1.001347953 1.034047146 1.040912852 1.083143626 1.087215914 1.294772728</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="-4.66261886" y3="-2.03296999" z3="1.71755458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68112024" y3="-0.99585452" z3="2.09983007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19831283" y3="-2.03796468" z3="0.75650974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.60813606" y3="-2.29529753" z3="1.51054784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28966812" y3="-3.01708011" z3="2.70369974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.34152637" y3="-4.01469495" z3="2.23678206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.33627974" y3="-2.71749314" z3="2.90487655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54565454" y3="-3.15144269" z3="4.03319681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51667328" y3="-3.50928936" z3="3.85140566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.04291775" y3="-3.91707122" z3="4.65543072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49048554" y3="-1.84851662" z3="4.83855022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52347821" y3="-1.44539038" z3="4.92953593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.88342254" y3="-1.08707306" z3="4.32787924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97400224" y3="-2.05562823" z3="6.23900019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17457671" y3="-1.69513424" z3="7.98932878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78024919" y3="-2.6985394" z3="7.73625482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80752651" y3="-1.84633448" z3="8.88408572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00126132" y3="-0.77772937" z3="8.35033895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48761086" y3="-1.21220493" z3="9.22859232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38418704" y3="0.20134125" z3="8.68264169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02905972" y3="-0.56683427" z3="7.23931703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45202712" y3="-0.10737824" z3="6.35300538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40386426" y3="-1.55345845" z3="6.90309658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21538911" y3="0.31078569" z3="7.65559511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94131094" y3="0.33068944" z3="6.82488488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.73986244" y3="-0.16022553" z3="8.50781104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83706436" y3="1.74422294" z3="8.01804626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23014835" y3="1.80206828" z3="8.9295318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.73534564" y3="2.35131656" z3="8.18447289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.25539343" y3="2.21802178" z3="7.20817142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.57149129" y3="-2.95492302" z3="6.95234659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.87056604" y3="-2.40043067" z3="7.89119841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03614269" y3="-1.21227661" z3="6.83627821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61374126" y3="-0.44667131" z3="6.17856803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10961497" y3="3.20703177" z3="8.32243634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01161201" y3="3.67705315" z3="8.75365101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.64840608" y3="3.93234001" z3="7.63081816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39636299" y3="3.03049789" z3="9.14765902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.44989006" y3="1.90208639" z3="7.60674297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.14621759" y3="2.10592562" z3="6.77098361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.53091814" y3="1.49594096" z3="7.15006369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.06920144" y3="0.86507999" z3="8.53912112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91689318" y3="1.3292835" z3="9.08241931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36367218" y3="0.53941894" z3="9.32161099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68045955" y3="-0.35553431" z3="7.88699222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04741222" y3="-1.32121229" z3="8.62847036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30058551" y3="-0.10911328" z3="6.99601778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6626,-2.033,1.7176;-4.6811,-.9959,2.0998;-5.1983,-2.038,.7565;-3.6081,-2.2953,1.5105;-5.2897,-3.0171,2.7037;-5.3415,-4.0147,2.2368;-6.3363,-2.7175,2.9049;-4.5457,-3.1514,4.0332;-3.5167,-3.5093,3.8514;-5.0429,-3.9171,4.6554;-4.4905,-1.8485,4.8386;-5.5235,-1.4454,4.9295;-3.8834,-1.0871,4.3279;-3.974,-2.0556,6.239;-2.1746,-1.6951,7.9893;-1.7802,-2.6985,7.7363;-2.8075,-1.8463,8.8841;-1.0013,-.7777,8.3503;-.4876,-1.2122,9.2286;-1.3842,.2013,8.6826;.0291,-.5668,7.2393;-.452,-.1074,6.353;.4039,-1.5535,6.9031;1.2154,.3108,7.6556;1.9413,.3307,6.8249;1.7399,-.1602,8.5078;.8371,1.7442,8.018;.2301,1.8021,8.9295;1.7353,2.3513,8.1845;.2554,2.218,7.2082;-4.5715,-2.9549,6.9523;-4.8706,-2.4004,7.8912;-3.0361,-1.2123,6.8363;-2.6137,-.4467,6.1786;-3.1096,3.207,8.3224;-4.0116,3.6771,8.7537;-2.6484,3.9323,7.6308;-2.3964,3.0305,9.1477;-3.4499,1.9021,7.6067;-4.1462,2.1059,6.771;-2.5309,1.4959,7.1501;-4.0692,.8651,8.5391;-4.9169,1.3293,9.0824;-3.3637,.5394,9.3216;-4.6805,-.3555,7.887;-5.0474,-1.3212,8.6285;-5.3006,-.1091,6.996;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262832868083</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">0.007254801689 0.001730971391 0.037592047703 0.008422434184</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">-0.116795585 -0.006551142 0.000048961 0.000310410 0.000510066 0.000912685 0.001250207 0.001568547 0.002229870 0.002797765 0.003533292 0.004663348 0.005912548 0.006373597 0.006536544 0.007546201 0.008045116 0.008908756 0.010667936 0.012174058 0.013431049 0.016768809 0.018269260 0.019963251 0.021508434 0.023095232 0.025142995 0.028062009 0.029321706 0.035436443 0.036206247 0.038905222 0.039345564 0.042723934 0.045904768 0.046917718 0.048348285 0.050442975 0.051313680 0.052014979 0.052480235 0.053515357 0.054314286 0.057428826 0.057872726 0.063070081 0.064671935 0.066556457 0.070232369 0.072177468 0.075967776 0.077101473 0.078533817 0.082477160 0.084429732 0.085399546 0.091736703 0.093477284 0.094332530 0.101973408 0.107463334 0.110768271 0.112515498 0.114477422 0.115984026 0.118032098 0.123274274 0.127334421 0.130691453 0.133533641 0.138087659 0.142867494 0.145689345 0.147423338 0.154427356 0.155973602 0.172076452 0.176948016 0.184064177 0.187588716 0.194972764 0.202930018 0.204108345 0.209815410 0.210235567 0.222703722 0.225928634 0.245190226 0.260733791 0.266103928 0.286127547 0.293723335 0.302959629 0.334358418 0.368410872 0.390421008 0.397886932 0.440164495 0.491537937 0.552720305 0.562412649 0.602488446 0.609102361 0.645430456 0.692461032 0.751960612 0.764485332 0.770778765 0.777638558 0.785726122 0.791833179 0.794021629 0.794640491 0.818923991 0.822348270 0.825948965 0.847281969 0.851659120 0.861703459 0.880810481 0.891067536 0.900548510 0.904205539 0.914142569 0.918633908 0.921825388 0.935602591 0.959825978 0.969749549 1.002617299 1.034053806 1.040983898 1.083168873 1.088604960 1.294770674</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="-4.66566531" y3="-2.03292632" z3="1.72003611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67889927" y3="-0.99783821" z3="2.10307741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21076102" y3="-2.03196279" z3="0.75870309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61438835" y3="-2.3000555" z3="1.51062198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29597328" y3="-3.01288908" z3="2.70676329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.35617459" y3="-4.01195742" z3="2.23721176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34004663" y3="-2.70910732" z3="2.91174784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55124585" y3="-3.14914403" z3="4.03643422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.523004" y3="-3.51276532" z3="3.85050757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.0481531" y3="-3.9118291" z3="4.65804452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49052584" y3="-1.84631192" z3="4.84167255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51800487" y3="-1.4433318" z3="4.93111084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.87952243" y3="-1.08740442" z3="4.32664353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97178101" y3="-2.05715927" z3="6.23992254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16961154" y3="-1.69514443" z3="7.98641304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.77400109" y3="-2.69674722" z3="7.73153025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.7999625" y3="-1.8496021" z3="8.8806873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99864368" y3="-0.77519949" z3="8.34796163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48412166" y3="-1.21044018" z3="9.22489171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38557842" y3="0.20142582" z3="8.68452685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03028491" y3="-0.56096167" z3="7.23765364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45385629" y3="-0.09884076" z3="6.35792121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.40192861" y3="-1.54458932" z3="6.90087021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.220222" y3="0.30835916" z3="7.6514946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94610385" y3="0.33418448" z3="6.82027251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.74533101" y3="-0.16950797" z3="8.49966045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84727104" y3="1.74302582" z3="8.0357678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23839403" y3="1.76849964" z3="8.96712385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.74987914" y3="2.35891336" z3="8.21913059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.26138915" y3="2.23466459" z3="7.23372329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.56762225" y3="-2.95826743" z3="6.95235123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.86535978" y3="-2.40629189" z3="7.89315702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03431176" y3="-1.21310999" z3="6.83596212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61409862" y3="-0.44832824" z3="6.17599816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11925071" y3="3.2095803" z3="8.30504462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.02327503" y3="3.6777098" z3="8.73229852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.6614378" y3="3.93284735" z3="7.60919174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.40600818" y3="3.04231999" z3="9.13132179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.45185093" y3="1.89849366" z3="7.59801918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.14687226" y3="2.0937638" z3="6.75969103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.53056231" y3="1.49381448" z3="7.14594809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.06870539" y3="0.8639549" z3="8.53490264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.91738927" y3="1.32833426" z3="9.07635482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36244556" y3="0.54237245" z3="9.31830365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67747024" y3="-0.36018723" z3="7.8868909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04127357" y3="-1.32464443" z3="8.63102363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30043338" y3="-0.11638172" z3="6.99676653">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6657,-2.0329,1.72;-4.6789,-.9978,2.1031;-5.2108,-2.032,.7587;-3.6144,-2.3001,1.5106;-5.296,-3.0129,2.7068;-5.3562,-4.012,2.2372;-6.34,-2.7091,2.9117;-4.5512,-3.1491,4.0364;-3.523,-3.5128,3.8505;-5.0482,-3.9118,4.658;-4.4905,-1.8463,4.8417;-5.518,-1.4433,4.9311;-3.8795,-1.0874,4.3266;-3.9718,-2.0572,6.2399;-2.1696,-1.6951,7.9864;-1.774,-2.6967,7.7315;-2.8,-1.8496,8.8807;-.9986,-.7752,8.348;-.4841,-1.2104,9.2249;-1.3856,.2014,8.6845;.0303,-.561,7.2377;-.4539,-.0988,6.3579;.4019,-1.5446,6.9009;1.2202,.3084,7.6515;1.9461,.3342,6.8203;1.7453,-.1695,8.4997;.8473,1.743,8.0358;.2384,1.7685,8.9671;1.7499,2.3589,8.2191;.2614,2.2347,7.2337;-4.5676,-2.9583,6.9524;-4.8654,-2.4063,7.8932;-3.0343,-1.2131,6.836;-2.6141,-.4483,6.176;-3.1193,3.2096,8.305;-4.0233,3.6777,8.7323;-2.6614,3.9328,7.6092;-2.406,3.0423,9.1313;-3.4519,1.8985,7.598;-4.1469,2.0938,6.7597;-2.5306,1.4938,7.1459;-4.0687,.864,8.5349;-4.9174,1.3283,9.0764;-3.3624,.5424,9.3183;-4.6775,-.3602,7.8869;-5.0413,-1.3246,8.631;-5.3004,-.1164,6.9968;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262818568450</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">0.006586648439 0.001504001364 0.034346226095 0.008420770616</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">-0.116795260 -0.005130616 0.000050508 0.000310737 0.000521707 0.000917190 0.001249895 0.001616908 0.002243571 0.002806588 0.003559448 0.004680006 0.005967289 0.006494039 0.006549882 0.007471464 0.008038887 0.008913340 0.010669117 0.012235371 0.013450709 0.016903709 0.018276420 0.019995698 0.021508205 0.023296646 0.025152111 0.028067821 0.029339862 0.035558866 0.038336168 0.039303624 0.041301275 0.042728742 0.046061351 0.046999526 0.049089579 0.050728661 0.051313906 0.052011397 0.052455528 0.053605102 0.054495375 0.057420061 0.057959758 0.063138351 0.064670076 0.066562287 0.070316638 0.072268799 0.076300677 0.077152946 0.078617661 0.082494210 0.084444623 0.085598057 0.091733962 0.093493210 0.094339417 0.102004899 0.107475474 0.110764470 0.112517053 0.114509676 0.115991150 0.118032565 0.123315670 0.127432652 0.130793506 0.133528180 0.138377127 0.142866112 0.145692933 0.147503701 0.154426472 0.156034325 0.173266818 0.177164085 0.184106946 0.187716881 0.195864304 0.203017521 0.204741565 0.210187245 0.210491137 0.222826962 0.226441518 0.245387226 0.260907111 0.266258316 0.286210074 0.293907230 0.303195877 0.335358474 0.368946899 0.390437284 0.398417532 0.445238915 0.494822602 0.552760118 0.563152907 0.602864751 0.609104566 0.645592793 0.692526491 0.751982945 0.765046740 0.770851018 0.777643925 0.785846396 0.791850411 0.794070557 0.796613925 0.820279227 0.823880070 0.826035140 0.847298095 0.851846648 0.861960134 0.882570815 0.891634437 0.900601181 0.904424381 0.914381867 0.920287607 0.921844454 0.935602258 0.960115679 0.969941916 1.002755816 1.034052876 1.040987583 1.083179168 1.088680448 1.294770585</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.67123877" y3="-2.03190603" z3="1.72105334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67658224" y3="-0.99608621" z3="2.10510246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21651195" y3="-2.02707843" z3="0.76156144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62120606" y3="-2.30671417" z3="1.51171419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.30784056" y3="-3.01017387" z3="2.70764238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.37450766" y3="-4.00674603" z3="2.23609799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34944135" y3="-2.7006068" z3="2.91466272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55438398" y3="-3.15082612" z3="4.03461146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.52813799" y3="-3.51932963" z3="3.84407085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.05427088" y3="-3.91101871" z3="4.65735235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4831256" y3="-1.84798852" z3="4.84285004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51016351" y3="-1.43826961" z3="4.93621472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86913408" y3="-1.09103333" z3="4.32811536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9641328" y3="-2.05849804" z3="6.24032565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.1642958" y3="-1.69306638" z3="7.98890639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76975093" y3="-2.69439741" z3="7.73621071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79062259" y3="-1.84420405" z3="8.88394876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99447041" y3="-0.77545787" z3="8.34593761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.47593924" y3="-1.20825928" z3="9.22079633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38098711" y3="0.20025236" z3="8.67940173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02988355" y3="-0.55828833" z3="7.2344434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45332542" y3="-0.08027912" z3="6.35795965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39797048" y3="-1.54207392" z3="6.88177866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22335101" y3="0.30659517" z3="7.65994983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94481131" y3="0.35027174" z3="6.81801938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.75345417" y3="-0.19203957" z3="8.49750489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8554978" y3="1.73647165" z3="8.06493258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25795843" y3="1.77629654" z3="8.98326279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.75991305" y3="2.34289275" z3="8.23922023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27072023" y3="2.22923486" z3="7.26806951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.56143496" y3="-2.95885666" z3="6.95167548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.86026886" y3="-2.40820226" z3="7.89329101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02932103" y3="-1.21281734" z3="6.83779323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61032917" y3="-0.44529848" z3="6.17914757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13150428" y3="3.21205939" z3="8.28949936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.03871049" y3="3.67815681" z3="8.7129843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.67712435" y3="3.93321434" z3="7.58916042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.41791156" y3="3.05339872" z3="9.11740204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.45789199" y3="1.89554952" z3="7.59046095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.1525319" y3="2.0828467" z3="6.75020459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.53445312" y3="1.4922947" z3="7.14201992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07112898" y3="0.86338374" z3="8.53223149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92068257" y3="1.32738311" z3="9.07243937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36335474" y3="0.54671986" z3="9.31615721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67644961" y3="-0.36431131" z3="7.88809876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03683125" y3="-1.32916596" z3="8.63337647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30104626" y3="-0.12469125" z3="6.99769227">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6712,-2.0319,1.7211;-4.6766,-.9961,2.1051;-5.2165,-2.0271,.7616;-3.6212,-2.3067,1.5117;-5.3078,-3.0102,2.7076;-5.3745,-4.0067,2.2361;-6.3494,-2.7006,2.9147;-4.5544,-3.1508,4.0346;-3.5281,-3.5193,3.8441;-5.0543,-3.911,4.6574;-4.4831,-1.848,4.8429;-5.5102,-1.4383,4.9362;-3.8691,-1.091,4.3281;-3.9641,-2.0585,6.2403;-2.1643,-1.6931,7.9889;-1.7698,-2.6944,7.7362;-2.7906,-1.8442,8.8839;-.9945,-.7755,8.3459;-.4759,-1.2083,9.2208;-1.381,.2003,8.6794;.0299,-.5583,7.2344;-.4533,-.0803,6.358;.398,-1.5421,6.8818;1.2234,.3066,7.6599;1.9448,.3503,6.818;1.7535,-.192,8.4975;.8555,1.7365,8.0649;.258,1.7763,8.9833;1.7599,2.3429,8.2392;.2707,2.2292,7.2681;-4.5614,-2.9589,6.9517;-4.8603,-2.4082,7.8933;-3.0293,-1.2128,6.8378;-2.6103,-.4453,6.1791;-3.1315,3.2121,8.2895;-4.0387,3.6782,8.713;-2.6771,3.9332,7.5892;-2.4179,3.0534,9.1174;-3.4579,1.8955,7.5905;-4.1525,2.0828,6.7502;-2.5345,1.4923,7.142;-4.0711,.8634,8.5322;-4.9207,1.3274,9.0724;-3.3634,.5467,9.3162;-4.6764,-.3643,7.8881;-5.0368,-1.3292,8.6334;-5.301,-.1247,6.9977;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262769870159</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">0.007294612775 0.001530240564 0.028931219640 0.008422255099</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">-0.116794554 -0.005877695 0.000017111 0.000352053 0.000521083 0.000925820 0.001250748 0.001617511 0.002257753 0.002806541 0.003566503 0.004678675 0.005974907 0.006504335 0.006866249 0.007661053 0.008191336 0.008967488 0.010846061 0.012336379 0.013447879 0.017254115 0.018279641 0.020076536 0.021512893 0.023384843 0.025155383 0.028074026 0.029354648 0.035561809 0.038571410 0.039319173 0.042716903 0.045012501 0.046491962 0.047310698 0.049941466 0.051275000 0.051425719 0.052040382 0.052962617 0.053742454 0.054482370 0.057894585 0.058011751 0.063313452 0.064672455 0.066573874 0.070446748 0.072320520 0.076444931 0.077206608 0.078715096 0.082492504 0.084445788 0.085571574 0.091756091 0.093522298 0.094338255 0.102619429 0.107606828 0.110800772 0.112528550 0.114545156 0.115991218 0.118033023 0.123360373 0.127423607 0.131022548 0.133858686 0.138704090 0.142866411 0.145745664 0.147520359 0.154427050 0.156052465 0.173959168 0.177902329 0.184106679 0.187799163 0.196112369 0.203036414 0.205047202 0.210179357 0.211129134 0.222946129 0.226495881 0.245415124 0.260911462 0.266367076 0.286339594 0.294081450 0.303219017 0.335623107 0.368990773 0.390437722 0.398565663 0.446847624 0.496948994 0.552806218 0.565368349 0.603686311 0.609170051 0.645605397 0.692719646 0.752111713 0.766263567 0.770901128 0.777646137 0.786062949 0.791902420 0.794119500 0.799040528 0.820349614 0.825715138 0.828167368 0.847330817 0.852050384 0.861965998 0.883833244 0.891807311 0.900601990 0.904561527 0.914438205 0.921757088 0.923000146 0.935670756 0.960108609 0.969939637 1.002808758 1.034072623 1.041050107 1.083177039 1.088678986 1.294772254</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="-4.67653367" y3="-2.02972825" z3="1.72064428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67695472" y3="-0.99508064" z3="2.10468739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.22156939" y3="-2.02492726" z3="0.76223544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62874815" y3="-2.30847262" z3="1.50790994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.313816" y3="-3.00388881" z3="2.71000416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38556988" y3="-4.00164534" z3="2.2411966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35403323" y3="-2.68926462" z3="2.91730673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56323189" y3="-3.15029097" z3="4.03477325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.53961607" y3="-3.52312081" z3="3.84409693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.06472379" y3="-3.90889498" z3="4.6577567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48465356" y3="-1.84894422" z3="4.84196361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50856548" y3="-1.43724362" z3="4.93903685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86907432" y3="-1.09400253" z3="4.32679288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96035756" y3="-2.06101494" z3="6.23914481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15908001" y3="-1.6933227" z3="7.98714875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75793314" y3="-2.69364142" z3="7.73128933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79178957" y3="-1.85117328" z3="8.88188251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99064388" y3="-0.76909914" z3="8.35079096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.47152785" y3="-1.20887166" z3="9.22372182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38014921" y3="0.20554452" z3="8.69404604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03377367" y3="-0.54433291" z3="7.23765276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44986705" y3="-0.06252125" z3="6.36695551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.39409526" y3="-1.52649409" z3="6.87886737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23358721" y3="0.30612404" z3="7.66030269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94520829" y3="0.33831039" z3="6.82459263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.76531165" y3="-0.19078146" z3="8.48964935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87334276" y3="1.7306881" z3="8.07471848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27643931" y3="1.74736532" z3="9.00967074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77977141" y3="2.33424835" z3="8.25226967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.27911459" y3="2.23638465" z3="7.29031253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.55351971" y3="-2.96299734" z3="6.95203478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.85153915" y3="-2.41169363" z3="7.89428018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02452378" y3="-1.21458028" z3="6.8354456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.6064941" y3="-0.44627617" z3="6.17774903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14677513" y3="3.21620416" z3="8.27474751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.0588221" y3="3.68055896" z3="8.69202926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.69360431" y3="3.93443453" z3="7.570314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.43440734" y3="3.06759916" z3="9.10692845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.46285349" y3="1.89240785" z3="7.58261128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.15636522" y3="2.06942016" z3="6.73787669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.53437385" y3="1.49144094" z3="7.14000366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07310796" y3="0.86225785" z3="8.52865982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92480653" y3="1.32560978" z3="9.06664947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36466054" y3="0.55091022" z3="9.31446583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.6740319" y3="-0.36917137" z3="7.88763434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02899537" y3="-1.3352614" z3="8.63431139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30080928" y3="-0.13343398" z3="6.99818982">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6765,-2.0297,1.7206;-4.677,-.9951,2.1047;-5.2216,-2.0249,.7622;-3.6287,-2.3085,1.5079;-5.3138,-3.0039,2.71;-5.3856,-4.0016,2.2412;-6.354,-2.6893,2.9173;-4.5632,-3.1503,4.0348;-3.5396,-3.5231,3.8441;-5.0647,-3.9089,4.6578;-4.4847,-1.8489,4.842;-5.5086,-1.4372,4.939;-3.8691,-1.094,4.3268;-3.9604,-2.061,6.2391;-2.1591,-1.6933,7.9871;-1.7579,-2.6936,7.7313;-2.7918,-1.8512,8.8819;-.9906,-.7691,8.3508;-.4715,-1.2089,9.2237;-1.3801,.2055,8.694;.0338,-.5443,7.2377;-.4499,-.0625,6.367;.3941,-1.5265,6.8789;1.2336,.3061,7.6603;1.9452,.3383,6.8246;1.7653,-.1908,8.4896;.8733,1.7307,8.0747;.2764,1.7474,9.0097;1.7798,2.3342,8.2523;.2791,2.2364,7.2903;-4.5535,-2.963,6.952;-4.8515,-2.4117,7.8943;-3.0245,-1.2146,6.8354;-2.6065,-.4463,6.1777;-3.1468,3.2162,8.2747;-4.0588,3.6806,8.692;-2.6936,3.9344,7.5703;-2.4344,3.0676,9.1069;-3.4629,1.8924,7.5826;-4.1564,2.0694,6.7379;-2.5344,1.4914,7.14;-4.0731,.8623,8.5287;-4.9248,1.3256,9.0666;-3.3647,.5509,9.3145;-4.674,-.3692,7.8876;-5.029,-1.3353,8.6343;-5.3008,-.1334,6.9982;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262744113021</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">0.008267493585 0.001397704363 0.033327128636 0.008422706476</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">-0.116793990 -0.004529726 0.000022448 0.000450345 0.000522474 0.000987549 0.001257145 0.001748124 0.002267955 0.002809095 0.003566368 0.004720973 0.006070438 0.006534559 0.006867839 0.007890718 0.008316826 0.009098836 0.011148057 0.012427344 0.013521110 0.017235329 0.018277695 0.020077646 0.021509899 0.023374623 0.025158831 0.028069081 0.029352990 0.035561777 0.038575140 0.039318578 0.042715011 0.045602978 0.046573749 0.047631287 0.050125759 0.051293955 0.051470244 0.052032369 0.053615006 0.053765272 0.056447799 0.057954084 0.058942866 0.063347541 0.064698627 0.066570557 0.070831355 0.072451384 0.076454581 0.077204029 0.078768223 0.082543192 0.084498686 0.085658005 0.091799173 0.093530729 0.094337544 0.103595159 0.107742783 0.110819564 0.112528535 0.114562030 0.115996732 0.118034476 0.123356212 0.127423811 0.131260363 0.134569395 0.138916701 0.142875992 0.145886914 0.147521174 0.154428319 0.156051739 0.174467199 0.178670996 0.184105400 0.187792602 0.196124953 0.203052937 0.205249287 0.210173437 0.211570820 0.223491779 0.226555363 0.245407890 0.260920857 0.266408080 0.286374497 0.295207634 0.303402244 0.336827218 0.369377959 0.390469934 0.398559173 0.447106673 0.498220920 0.552907909 0.567004929 0.605595542 0.609420303 0.645736015 0.692849966 0.752513847 0.767035116 0.770916717 0.777645951 0.786337135 0.791974311 0.794244738 0.801293619 0.820351288 0.825813173 0.833807731 0.847420827 0.852564221 0.862017942 0.884669302 0.891904404 0.900702955 0.904597549 0.914476558 0.921805159 0.923509066 0.935864788 0.960115037 0.969940322 1.002846224 1.034190940 1.041050584 1.083217900 1.088695514 1.294778259</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="-4.67710583" y3="-2.03008894" z3="1.72316177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67370149" y3="-0.99391606" z3="2.10510084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.22295642" y3="-2.02299958" z3="0.76482327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63032052" y3="-2.31220412" z3="1.50934644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.31562898" y3="-3.00146103" z3="2.71355159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.39079655" y3="-3.99890331" z3="2.24560634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35518641" y3="-2.68282478" z3="2.92326614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56547316" y3="-3.14939117" z3="4.03856877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.54336818" y3="-3.52546178" z3="3.84746417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.06959396" y3="-3.90666598" z3="4.66305434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48422521" y3="-1.84946309" z3="4.84327849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50876543" y3="-1.43280417" z3="4.94115561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.87066542" y3="-1.09643649" z3="4.32506488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96042613" y3="-2.06204054" z3="6.23974791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15718201" y3="-1.69126677" z3="7.98480154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75713725" y3="-2.69093085" z3="7.73035985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.7845379" y3="-1.84708804" z3="8.87990183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98964006" y3="-0.76774412" z3="8.34538136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46962831" y3="-1.20333097" z3="9.21862368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37829926" y3="0.20570142" z3="8.68629421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03389426" y3="-0.54495827" z3="7.23184336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45044302" y3="-0.05463033" z3="6.36591413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38997773" y3="-1.52589446" z3="6.87023514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23871539" y3="0.29973044" z3="7.65875258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.95436835" y3="0.35808012" z3="6.80928132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.77456786" y3="-0.22010656" z3="8.48004305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88713259" y3="1.72500783" z3="8.10064982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.30166876" y3="1.73953063" z3="9.03493865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79870327" y3="2.32101739" z3="8.27854147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29276172" y3="2.24638704" z3="7.32363966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.55015847" y3="-2.96645824" z3="6.952738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.84613878" y3="-2.41728205" z3="7.89670167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02531011" y3="-1.21386722" z3="6.83479026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.60920183" y3="-0.44736793" z3="6.1746063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1611813" y3="3.22018445" z3="8.26239067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07237255" y3="3.67999484" z3="8.68128882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71470461" y3="3.93958445" z3="7.55541607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.44619477" y3="3.07797123" z3="9.09049447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.47114655" y3="1.89280636" z3="7.57623356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.16561973" y3="2.06379277" z3="6.73294935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.54242657" y3="1.49539672" z3="7.13409178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.07582581" y3="0.86206264" z3="8.5251921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.92864492" y3="1.32308472" z3="9.06294175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.36534458" y3="0.55504106" z3="9.31040383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67322069" y3="-0.37272795" z3="7.88723274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02402987" y3="-1.33835918" z3="8.63634334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30267131" y3="-0.1393628" z3="6.9991449">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6771,-2.0301,1.7232;-4.6737,-.9939,2.1051;-5.223,-2.023,.7648;-3.6303,-2.3122,1.5093;-5.3156,-3.0015,2.7136;-5.3908,-3.9989,2.2456;-6.3552,-2.6828,2.9233;-4.5655,-3.1494,4.0386;-3.5434,-3.5255,3.8475;-5.0696,-3.9067,4.6631;-4.4842,-1.8495,4.8433;-5.5088,-1.4328,4.9412;-3.8707,-1.0964,4.3251;-3.9604,-2.062,6.2397;-2.1572,-1.6913,7.9848;-1.7571,-2.6909,7.7304;-2.7845,-1.8471,8.8799;-.9896,-.7677,8.3454;-.4696,-1.2033,9.2186;-1.3783,.2057,8.6863;.0339,-.545,7.2318;-.4504,-.0546,6.3659;.39,-1.5259,6.8702;1.2387,.2997,7.6588;1.9544,.3581,6.8093;1.7746,-.2201,8.48;.8871,1.725,8.1006;.3017,1.7395,9.0349;1.7987,2.321,8.2785;.2928,2.2464,7.3236;-4.5502,-2.9665,6.9527;-4.8461,-2.4173,7.8967;-3.0253,-1.2139,6.8348;-2.6092,-.4474,6.1746;-3.1612,3.2202,8.2624;-4.0724,3.68,8.6813;-2.7147,3.9396,7.5554;-2.4462,3.078,9.0905;-3.4711,1.8928,7.5762;-4.1656,2.0638,6.7329;-2.5424,1.4954,7.1341;-4.0758,.8621,8.5252;-4.9286,1.3231,9.0629;-3.3653,.555,9.3104;-4.6732,-.3727,7.8872;-5.024,-1.3384,8.6363;-5.3027,-.1394,6.9991;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262715461112</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">0.005843662718 0.001298525447 0.028287077898 0.008419898350</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">-0.116793830 -0.004357441 -0.000025925 0.000421428 0.000554923 0.001139751 0.001277365 0.002194165 0.002290064 0.002815853 0.003574658 0.004808797 0.006102913 0.006569762 0.007011018 0.008031330 0.008302812 0.009100478 0.011185724 0.012432155 0.013739107 0.017353081 0.018289929 0.020102345 0.021507471 0.023555049 0.025161821 0.028100556 0.029386548 0.035580942 0.038590264 0.039330827 0.042740673 0.045734786 0.046572001 0.047614634 0.050118126 0.051295695 0.051472004 0.052105228 0.053641114 0.053807645 0.057551673 0.057960731 0.060348119 0.063344708 0.064717594 0.066573586 0.071232558 0.073085776 0.077092030 0.077235529 0.078866035 0.082559206 0.084613801 0.085825835 0.091800121 0.093529948 0.094341162 0.104048512 0.107788700 0.110842623 0.112538650 0.114555195 0.116005044 0.118041170 0.123382268 0.127458467 0.131440172 0.135129765 0.138947748 0.142896671 0.145882762 0.147527731 0.154466014 0.156053134 0.175004369 0.179682428 0.184401871 0.187879533 0.196136694 0.203129990 0.205289757 0.210172925 0.211538023 0.223730066 0.226533471 0.245666983 0.260970449 0.266423926 0.286356640 0.296713025 0.303722684 0.337571989 0.369724364 0.390648170 0.399438895 0.447629308 0.498247435 0.553011356 0.567056574 0.606806497 0.609873103 0.646172092 0.692988187 0.752962108 0.767268964 0.770917223 0.777668046 0.786484158 0.792081461 0.794242422 0.802658726 0.820365083 0.825822158 0.837094901 0.847617850 0.853328393 0.862806022 0.884658985 0.891901132 0.900789863 0.904745309 0.915054438 0.921870658 0.923510263 0.936305035 0.960361382 0.969987586 1.002898362 1.034235237 1.041121685 1.083224973 1.089017498 1.294788544</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="-4.67849218" y3="-2.02985978" z3="1.72522935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67033091" y3="-0.99390172" z3="2.10845452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.22967479" y3="-2.01916183" z3="0.76726237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63261824" y3="-2.3167951" z3="1.51171747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.32305021" y3="-3.00015558" z3="2.71473002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40337441" y3="-3.99649133" z3="2.2437557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.36001358" y3="-2.67915099" z3="2.92527302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5676774" y3="-3.15121338" z3="4.03861273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.54592731" y3="-3.53160533" z3="3.84374038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.07265895" y3="-3.90690915" z3="4.6621368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47938756" y3="-1.84871137" z3="4.84596199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50077261" y3="-1.43113131" z3="4.94333783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86139042" y3="-1.09684073" z3="4.32689987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95413425" y3="-2.06272619" z3="6.24089547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15377903" y3="-1.68685081" z3="7.98615513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.75558323" y3="-2.68721489" z3="7.73380987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.77919659" y3="-1.84007175" z3="8.88262804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98681366" y3="-0.76353641" z3="8.34207649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46466227" y3="-1.19773592" z3="9.2144237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37687095" y3="0.21024594" z3="8.6800837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03489251" y3="-0.53718127" z3="7.22825002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44594942" y3="-0.03211885" z3="6.36481968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.38291766" y3="-1.52024918" z3="6.84883853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24894025" y3="0.29590278" z3="7.66167553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.954647" y3="0.33884712" z3="6.82067528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78078336" y3="-0.22618589" z3="8.47731704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90980172" y3="1.71518155" z3="8.10870919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.32038154" y3="1.72291824" z3="9.04182274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82558841" y3="2.30539321" z3="8.29751402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32104879" y3="2.2395475" z3="7.33712235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.54390825" y3="-2.96777877" z3="6.95254033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.84203441" y3="-2.41999583" z3="7.89698712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02293033" y3="-1.21180986" z3="6.83638025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.60944872" y3="-0.44266987" z3="6.17653034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.18153808" y3="3.22537848" z3="8.25539479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10046114" y3="3.68018192" z3="8.67012623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73906154" y3="3.94549462" z3="7.54636598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.4666549" y3="3.09244354" z3="9.08863891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.48141319" y3="1.8932693" z3="7.57191952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.17653219" y3="2.05700855" z3="6.72619704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.54845261" y3="1.50037253" z3="7.13197962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.08030855" y3="0.86152846" z3="8.52344371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.93371587" y3="1.31951816" z3="9.06242399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.3668369" y3="0.55833322" z3="9.30729984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67404636" y3="-0.37612852" z3="7.88789774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02191382" y3="-1.34182115" z3="8.63796961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30487046" y3="-0.14622503" z3="6.99932797">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6785,-2.0299,1.7252;-4.6703,-.9939,2.1085;-5.2297,-2.0192,.7673;-3.6326,-2.3168,1.5117;-5.3231,-3.0002,2.7147;-5.4034,-3.9965,2.2438;-6.36,-2.6792,2.9253;-4.5677,-3.1512,4.0386;-3.5459,-3.5316,3.8437;-5.0727,-3.9069,4.6621;-4.4794,-1.8487,4.846;-5.5008,-1.4311,4.9433;-3.8614,-1.0968,4.3269;-3.9541,-2.0627,6.2409;-2.1538,-1.6869,7.9862;-1.7556,-2.6872,7.7338;-2.7792,-1.8401,8.8826;-.9868,-.7635,8.3421;-.4647,-1.1977,9.2144;-1.3769,.2102,8.6801;.0349,-.5372,7.2283;-.4459,-.0321,6.3648;.3829,-1.5202,6.8488;1.2489,.2959,7.6617;1.9546,.3388,6.8207;1.7808,-.2262,8.4773;.9098,1.7152,8.1087;.3204,1.7229,9.0418;1.8256,2.3054,8.2975;.321,2.2395,7.3371;-4.5439,-2.9678,6.9525;-4.842,-2.42,7.897;-3.0229,-1.2118,6.8364;-2.6094,-.4427,6.1765;-3.1815,3.2254,8.2554;-4.1005,3.6802,8.6701;-2.7391,3.9455,7.5464;-2.4667,3.0924,9.0886;-3.4814,1.8933,7.5719;-4.1765,2.057,6.7262;-2.5485,1.5004,7.132;-4.0803,.8615,8.5234;-4.9337,1.3195,9.0624;-3.3668,.5583,9.3073;-4.674,-.3761,7.8879;-5.0219,-1.3418,8.638;-5.3049,-.1462,6.9993;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262672482111</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">0.005979854538 0.001356029537 0.029363560736 0.008421315425</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">-0.116793157 -0.004734172 -0.000034654 0.000408696 0.000562060 0.001215904 0.001574571 0.002259746 0.002326725 0.002824195 0.003617241 0.004808237 0.006101498 0.006579426 0.007414163 0.008151505 0.008333653 0.009112743 0.011188340 0.012467093 0.013797365 0.017372178 0.018501458 0.020098926 0.021562134 0.023925650 0.025219030 0.028177885 0.029455873 0.035701584 0.038644603 0.039382401 0.042733481 0.045736643 0.046579482 0.047695468 0.050222695 0.051292898 0.051495995 0.052196026 0.053640608 0.053879373 0.057928618 0.058454225 0.060752049 0.063398940 0.064726319 0.066611033 0.071272040 0.073813752 0.077202144 0.078392777 0.080063211 0.082557400 0.084675466 0.085952034 0.092081210 0.093538526 0.094343036 0.104064827 0.107785403 0.110923923 0.112536546 0.114584602 0.116032794 0.118050799 0.123378531 0.127563970 0.131532441 0.135245003 0.138993144 0.143066041 0.146240379 0.147532074 0.154508956 0.156053586 0.175887250 0.180101318 0.185308447 0.188458187 0.196139539 0.203233375 0.205316689 0.210174465 0.211592735 0.223985048 0.226561420 0.245742796 0.260982162 0.266436030 0.286356133 0.297234114 0.303716892 0.337537110 0.369732889 0.390954367 0.400813846 0.449071344 0.498539709 0.553076210 0.567115099 0.607825229 0.611105882 0.646907333 0.693538492 0.753373599 0.767274872 0.770924881 0.777682616 0.786486975 0.792103426 0.794335051 0.803332254 0.820760055 0.825862461 0.838290112 0.847691073 0.853865652 0.865341812 0.884888185 0.891946249 0.900838449 0.905291868 0.915482929 0.921910681 0.923883285 0.936453772 0.960801589 0.970192897 1.002932677 1.034234794 1.041369371 1.083224117 1.089270907 1.294789513</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="-4.68002473" y3="-2.03155167" z3="1.724268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67248551" y3="-0.99634326" z3="2.10698249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.2243147" y3="-2.02367177" z3="0.76671822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.63415013" y3="-2.31795495" z3="1.51152283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.32192186" y3="-3.00070928" z3="2.71461664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.40299013" y3="-3.99703706" z3="2.24441806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35955107" y3="-2.67823909" z3="2.92594277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56742027" y3="-3.15109666" z3="4.03752406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.54735461" y3="-3.53011982" z3="3.84282201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.07220612" y3="-3.90602397" z3="4.6632231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47807612" y3="-1.8504362" z3="4.84422803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50035415" y3="-1.4316883" z3="4.94552594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86216364" y3="-1.09866257" z3="4.32591602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95052246" y3="-2.06121543" z3="6.23976549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15095579" y3="-1.67970094" z3="7.98640056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.74857304" y3="-2.68034228" z3="7.73372321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78058334" y3="-1.83550677" z3="8.88325432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98381481" y3="-0.75179086" z3="8.34138868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46204496" y3="-1.18555871" z3="9.21522569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37526677" y3="0.22312483" z3="8.67949569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.0367225" y3="-0.53636629" z3="7.22574229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44465981" y3="-0.03740567" z3="6.36675579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.37491126" y3="-1.51848662" z3="6.85939629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25668709" y3="0.28072174" z3="7.65226154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96371303" y3="0.33528902" z3="6.80118449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79076272" y3="-0.25554945" z3="8.46216946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93000841" y3="1.70318826" z3="8.11842066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.34849788" y3="1.70734199" z3="9.05621594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84990351" y3="2.27976322" z3="8.29965873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33803272" y3="2.24917624" z3="7.35445841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.53688926" y3="-2.96754397" z3="6.95278329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.83722604" y3="-2.4190101" z3="7.8966636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.020453" y3="-1.20809683" z3="6.83518677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.60838956" y3="-0.43651638" z3="6.17716181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.20322251" y3="3.23204433" z3="8.25459714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.12261473" y3="3.68161647" z3="8.67005807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76436621" y3="3.95423697" z3="7.54533524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.4878739" y3="3.10232713" z3="9.08614521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.49410509" y3="1.89776908" z3="7.57158671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.18985615" y3="2.05620627" z3="6.72510406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.55822095" y3="1.51000429" z3="7.13248895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.08684032" y3="0.86305896" z3="8.52371853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94157554" y3="1.31744318" z3="9.06433346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37076591" y3="0.56240732" z3="9.30663191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.67650423" y3="-0.37631374" z3="7.88787386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02074458" y3="-1.34427973" z3="8.63728935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.30764117" y3="-0.1491636" z3="6.99916845">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.68,-2.0316,1.7243;-4.6725,-.9963,2.107;-5.2243,-2.0237,.7667;-3.6342,-2.318,1.5115;-5.3219,-3.0007,2.7146;-5.403,-3.997,2.2444;-6.3596,-2.6782,2.9259;-4.5674,-3.1511,4.0375;-3.5474,-3.5301,3.8428;-5.0722,-3.906,4.6632;-4.4781,-1.8504,4.8442;-5.5004,-1.4317,4.9455;-3.8622,-1.0987,4.3259;-3.9505,-2.0612,6.2398;-2.151,-1.6797,7.9864;-1.7486,-2.6803,7.7337;-2.7806,-1.8355,8.8833;-.9838,-.7518,8.3414;-.462,-1.1856,9.2152;-1.3753,.2231,8.6795;.0367,-.5364,7.2257;-.4447,-.0374,6.3668;.3749,-1.5185,6.8594;1.2567,.2807,7.6523;1.9637,.3353,6.8012;1.7908,-.2555,8.4622;.93,1.7032,8.1184;.3485,1.7073,9.0562;1.8499,2.2798,8.2997;.338,2.2492,7.3545;-4.5369,-2.9675,6.9528;-4.8372,-2.419,7.8967;-3.0205,-1.2081,6.8352;-2.6084,-.4365,6.1772;-3.2032,3.232,8.2546;-4.1226,3.6816,8.6701;-2.7644,3.9542,7.5453;-2.4879,3.1023,9.0861;-3.4941,1.8978,7.5716;-4.1899,2.0562,6.7251;-2.5582,1.51,7.1325;-4.0868,.8631,8.5237;-4.9416,1.3174,9.0643;-3.3708,.5624,9.3066;-4.6765,-.3763,7.8879;-5.0207,-1.3443,8.6373;-5.3076,-.1492,6.9992;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262664929016</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">0.007491864232 0.001338166748 0.029848655214 0.008420926652</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">-0.116793186 -0.004325768 -0.000109064 0.000443643 0.000592280 0.001215995 0.002066695 0.002257481 0.002365437 0.002825016 0.003810693 0.004846171 0.006108330 0.006581081 0.007691661 0.008129682 0.008526402 0.009108099 0.011189073 0.012449439 0.013829683 0.017466524 0.018840454 0.020105257 0.021932363 0.024310938 0.025320872 0.028197715 0.029495601 0.036034942 0.038652560 0.039437522 0.042762203 0.045737563 0.046590555 0.047820928 0.050431178 0.051296894 0.051597317 0.052310982 0.053640772 0.053920446 0.057953306 0.058436014 0.060803890 0.063395679 0.064816702 0.066600818 0.071282270 0.073816514 0.077223384 0.078438512 0.081733877 0.082580437 0.084726514 0.086001625 0.092375445 0.093559024 0.094351176 0.104106870 0.107797815 0.110963852 0.112552343 0.114630664 0.116034526 0.118063199 0.123406283 0.127594220 0.131526752 0.135284424 0.138989717 0.143096156 0.146997605 0.147537180 0.154548789 0.156075047 0.176408316 0.180765280 0.186237262 0.189327737 0.196250663 0.203339199 0.205343776 0.210174785 0.211628165 0.223962850 0.226745713 0.245739316 0.260987878 0.266469655 0.286363116 0.297215519 0.303734505 0.337578473 0.369737782 0.390958313 0.402051399 0.451260599 0.500432999 0.553078057 0.567137243 0.607977395 0.612890586 0.647189794 0.693682272 0.753475642 0.767358391 0.770928317 0.777701982 0.786610217 0.792104595 0.794510221 0.803328432 0.821413598 0.825879050 0.838473028 0.847732255 0.853992202 0.869838902 0.884985791 0.892232822 0.900973497 0.906114119 0.916095626 0.922054176 0.924047711 0.936700243 0.961059220 0.970465339 1.002966301 1.034296633 1.041472938 1.083235344 1.089350109 1.294830678</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="-4.67337518" y3="-2.0343921" z3="1.72445105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.66911" y3="-0.99810441" z3="2.10524925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21960831" y3="-2.02921964" z3="0.76549285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.62689924" y3="-2.31747446" z3="1.51138201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.31436278" y3="-3.00304409" z3="2.71683905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.39182626" y3="-4.00086285" z3="2.25024435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.35285243" y3="-2.68226114" z3="2.92638359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.56367774" y3="-3.15086207" z3="4.04142944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.54224931" y3="-3.52922183" z3="3.84948396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.06774758" y3="-3.90672894" z3="4.66661029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4794748" y3="-1.8495064" z3="4.84405242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50275754" y3="-1.43287921" z3="4.94373796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86638035" y3="-1.09761273" z3="4.32301794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95274859" y3="-2.05855331" z3="6.24001274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15487948" y3="-1.67454911" z3="7.98694221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.7576649" y3="-2.67637996" z3="7.73922965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.77913448" y3="-1.82245173" z3="8.88481609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98478749" y3="-0.75207571" z3="8.33866847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46479516" y3="-1.18262478" z3="9.21493025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.36989362" y3="0.22590615" z3="8.67182584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03689986" y3="-0.53738997" z3="7.21996679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44008451" y3="-0.01621673" z3="6.36023377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3655277" y3="-1.52633965" z3="6.83246594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26685447" y3="0.27219287" z3="7.64944288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96709286" y3="0.31978069" z3="6.79716814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80000144" y3="-0.27069618" z3="8.45407772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95145506" y3="1.69363216" z3="8.11682301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.36572569" y3="1.69550099" z3="9.05463795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.8780424" y3="2.26533929" z3="8.30956067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.36788137" y3="2.23874505" z3="7.35446049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.53487534" y3="-2.96748767" z3="6.95344851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.83541183" y3="-2.42026769" z3="7.89772983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02444761" y3="-1.20292814" z3="6.83553961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61345452" y3="-0.43214999" z3="6.17678408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.21941975" y3="3.23719456" z3="8.25863759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13654902" y3="3.68016693" z3="8.68214788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79003481" y3="3.96534346" z3="7.5502945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.49862782" y3="3.10715589" z3="9.08301342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.51023123" y3="1.90545379" z3="7.5742989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.2111103" y3="2.06608796" z3="6.7357158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.57862384" y3="1.5231205" z3="7.12722427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.0937002" y3="0.86480409" z3="8.52551267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.94823922" y3="1.31343475" z3="9.07089382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37313788" y3="0.56536003" z3="9.30433385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68035071" y3="-0.37538469" z3="7.88824628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0223142" y3="-1.34410605" z3="8.63756488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31212691" y3="-0.14811066" z3="7.0003292">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6734,-2.0344,1.7245;-4.6691,-.9981,2.1052;-5.2196,-2.0292,.7655;-3.6269,-2.3175,1.5114;-5.3144,-3.003,2.7168;-5.3918,-4.0009,2.2502;-6.3529,-2.6823,2.9264;-4.5637,-3.1509,4.0414;-3.5422,-3.5292,3.8495;-5.0677,-3.9067,4.6666;-4.4795,-1.8495,4.8441;-5.5028,-1.4329,4.9437;-3.8664,-1.0976,4.323;-3.9527,-2.0586,6.24;-2.1549,-1.6745,7.9869;-1.7577,-2.6764,7.7392;-2.7791,-1.8225,8.8848;-.9848,-.7521,8.3387;-.4648,-1.1826,9.2149;-1.3699,.2259,8.6718;.0369,-.5374,7.22;-.4401,-.0162,6.3602;.3655,-1.5263,6.8325;1.2669,.2722,7.6494;1.9671,.3198,6.7972;1.8,-.2707,8.4541;.9515,1.6936,8.1168;.3657,1.6955,9.0546;1.878,2.2653,8.3096;.3679,2.2387,7.3545;-4.5349,-2.9675,6.9534;-4.8354,-2.4203,7.8977;-3.0244,-1.2029,6.8355;-2.6135,-.4321,6.1768;-3.2194,3.2372,8.2586;-4.1365,3.6802,8.6821;-2.79,3.9653,7.5503;-2.4986,3.1072,9.083;-3.5102,1.9055,7.5743;-4.2111,2.0661,6.7357;-2.5786,1.5231,7.1272;-4.0937,.8648,8.5255;-4.9482,1.3134,9.0709;-3.3731,.5654,9.3043;-4.6804,-.3754,7.8882;-5.0223,-1.3441,8.6376;-5.3121,-.1481,7.0003;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262665634732</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">0.005338016372 0.001263418323 0.025426979820 0.008421090196</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">-0.116792114 -0.004823840 -0.000049690 0.000432597 0.000681073 0.001204493 0.002173858 0.002350853 0.002760888 0.002910081 0.004250010 0.005073363 0.006107747 0.006607971 0.007700394 0.008160126 0.008818524 0.009110686 0.011244415 0.012585246 0.013916864 0.017805478 0.019035266 0.020109618 0.022475744 0.024811483 0.025521133 0.028197266 0.029500254 0.036505309 0.038655201 0.039442461 0.042867309 0.045758137 0.046626240 0.047846619 0.050555490 0.051292780 0.051758928 0.052544614 0.053666456 0.053928407 0.058023417 0.058439710 0.060917965 0.063412652 0.064840233 0.066609794 0.071349210 0.073894248 0.077293465 0.078438589 0.082369833 0.082840865 0.084723525 0.086011076 0.092340660 0.093555934 0.094351922 0.104191042 0.107804090 0.110969794 0.112556821 0.114632364 0.116038488 0.118062522 0.123432332 0.127609464 0.131585765 0.135283891 0.138990773 0.143094381 0.147515290 0.147846368 0.154545679 0.156109802 0.176856853 0.181040544 0.186568014 0.190028327 0.196527620 0.203363396 0.205399624 0.210239233 0.211982840 0.223990655 0.228224187 0.246373737 0.261240778 0.266535129 0.286426016 0.298004630 0.303833688 0.337687359 0.369766247 0.391108694 0.402143718 0.452094915 0.502942913 0.553109645 0.567208485 0.608004898 0.614561510 0.647511788 0.693856273 0.753476146 0.768745509 0.770935482 0.777713945 0.786971654 0.792197349 0.794514694 0.803551595 0.821566645 0.825892824 0.838840190 0.847757770 0.854108579 0.872460403 0.885526239 0.892270382 0.901414075 0.906601981 0.916131610 0.922065709 0.924042525 0.936696478 0.961057718 0.970504622 1.002969011 1.034368888 1.041476400 1.083236679 1.089435768 1.294835090</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>
                        <atom elementType="C" id="a1" x3="-4.66789799" y3="-2.03511527" z3="1.72523236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.66801886" y3="-0.99787858" z3="2.10511162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.21425117" y3="-2.03045565" z3="0.76506678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61929994" y3="-2.31573351" z3="1.51647832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.30985198" y3="-3.00662257" z3="2.7152355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.38375119" y3="-4.00458697" z3="2.24746333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.34896661" y3="-2.68967285" z3="2.92211001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.55788241" y3="-3.15152373" z3="4.04135934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5340385" y3="-3.52813957" z3="3.85077842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.06137854" y3="-3.90857809" z3="4.66548133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47761426" y3="-1.84704127" z3="4.84492635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50155774" y3="-1.43391251" z3="4.94059904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86357777" y3="-1.09320249" z3="4.32463189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95191667" y3="-2.05511296" z3="6.24074365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.15710877" y3="-1.66608108" z3="7.98805224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76275462" y3="-2.67027663" z3="7.74236752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78147799" y3="-1.81183344" z3="8.88783265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98554981" y3="-0.74288128" z3="8.3313598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46569048" y3="-1.16937604" z3="9.20914647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37029452" y3="0.23757309" z3="8.65780984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03741072" y3="-0.54323757" z3="7.2139437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43719636" y3="-0.04131097" z3="6.35476279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.36182602" y3="-1.53046585" z3="6.8490981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27158314" y3="0.25877721" z3="7.64042787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97584405" y3="0.30032173" z3="6.79107554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79837796" y3="-0.28213845" z3="8.44794607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96920062" y3="1.6825964" z3="8.10653134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38555486" y3="1.69713233" z3="9.03959832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.89948397" y3="2.24481185" z3="8.29704091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.39086017" y3="2.23754225" z3="7.3422256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.53387963" y3="-2.96522324" z3="6.95254743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.83678234" y3="-2.42042296" z3="7.89675033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.02794754" y3="-1.19668312" z3="6.83731914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.61896715" y3="-0.42349707" z3="6.17932285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.23701899" y3="3.24324326" z3="8.27134265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.161976" y3="3.68201017" z3="8.69340755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.8089043" y3="3.97406396" z3="7.56440394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.51555576" y3="3.11634817" z3="9.10172088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.52116775" y3="1.9103003" z3="7.58013236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.22466963" y3="2.06889735" z3="6.73857654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.58395015" y3="1.53274077" z3="7.13203138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.0995245" y3="0.86501955" z3="8.52937741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95306735" y3="1.30903249" z3="9.07994961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37508802" y3="0.56454672" z3="9.30433029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.68531115" y3="-0.37427659" z3="7.88993358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.02658881" y3="-1.34392721" z3="8.63793596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.31715031" y3="-0.14641279" z3="7.00183326">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6679,-2.0351,1.7252;-4.668,-.9979,2.1051;-5.2143,-2.0305,.7651;-3.6193,-2.3157,1.5165;-5.3099,-3.0066,2.7152;-5.3838,-4.0046,2.2475;-6.349,-2.6897,2.9221;-4.5579,-3.1515,4.0414;-3.534,-3.5281,3.8508;-5.0614,-3.9086,4.6655;-4.4776,-1.847,4.8449;-5.5016,-1.4339,4.9406;-3.8636,-1.0932,4.3246;-3.9519,-2.0551,6.2407;-2.1571,-1.6661,7.9881;-1.7628,-2.6703,7.7424;-2.7815,-1.8118,8.8878;-.9855,-.7429,8.3314;-.4657,-1.1694,9.2091;-1.3703,.2376,8.6578;.0374,-.5432,7.2139;-.4372,-.0413,6.3548;.3618,-1.5305,6.8491;1.2716,.2588,7.6404;1.9758,.3003,6.7911;1.7984,-.2821,8.4479;.9692,1.6826,8.1065;.3856,1.6971,9.0396;1.8995,2.2448,8.297;.3909,2.2375,7.3422;-4.5339,-2.9652,6.9525;-4.8368,-2.4204,7.8968;-3.0279,-1.1967,6.8373;-2.619,-.4235,6.1793;-3.237,3.2432,8.2713;-4.162,3.682,8.6934;-2.8089,3.9741,7.5644;-2.5156,3.1163,9.1017;-3.5212,1.9103,7.5801;-4.2247,2.0689,6.7386;-2.584,1.5327,7.132;-4.0995,.865,8.5294;-4.9531,1.309,9.0799;-3.3751,.5645,9.3043;-4.6853,-.3743,7.8899;-5.0266,-1.3439,8.6379;-5.3172,-.1464,7.0018;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262694558075</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">0.005572997986 0.001280785851 0.026434549101 0.008421312577</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">-0.116791355 -0.004215622 0.000074766 0.000453559 0.000699149 0.001234089 0.002233779 0.002367654 0.002817957 0.003263964 0.004352724 0.005225751 0.006109265 0.006700999 0.007703217 0.008167160 0.008937782 0.009194208 0.011320902 0.012853495 0.014211945 0.018008078 0.019061266 0.020162008 0.022621194 0.025138816 0.025830653 0.028222000 0.029504329 0.036974825 0.038656396 0.039457001 0.042881655 0.045788374 0.046621192 0.047860868 0.050549280 0.051290395 0.051849141 0.052755529 0.053726429 0.053947866 0.058012228 0.058476197 0.061203961 0.063435541 0.064849274 0.066659923 0.071450686 0.074296127 0.077344907 0.078483119 0.082352894 0.082854059 0.084763439 0.086173413 0.092723285 0.093667791 0.094411830 0.104192565 0.107803972 0.111044944 0.112562324 0.114639654 0.116119139 0.118091654 0.123434536 0.127675365 0.131692879 0.135309436 0.139074480 0.143211063 0.147521035 0.147940287 0.154589254 0.156109667 0.176846945 0.181365816 0.186792631 0.190128074 0.196916927 0.203371977 0.205471125 0.210302025 0.213065153 0.224066927 0.229557399 0.247269037 0.261675699 0.266609780 0.286541697 0.299263092 0.303836717 0.337681570 0.369767045 0.391816494 0.402144615 0.452604768 0.504498044 0.553259032 0.567425851 0.608018236 0.615122184 0.647954670 0.694570314 0.753480710 0.770562140 0.770988200 0.777757775 0.787282932 0.792283512 0.794654434 0.804000951 0.821585375 0.825998231 0.839408002 0.847801741 0.854163022 0.873833041 0.887912162 0.892333545 0.902799838 0.906634852 0.916148338 0.922068295 0.924146031 0.936697481 0.961162739 0.970534410 1.002970491 1.034373057 1.041575120 1.083236250 1.089538213 1.294835886</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="-4.66126192" y3="-2.03871355" z3="1.72370472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67087843" y3="-1.00218832" z3="2.10304117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.19907425" y3="-2.04086821" z3="0.76229843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.61000735" y3="-2.31124708" z3="1.51932687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.29622826" y3="-3.0131732" z3="2.71277811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.36287831" y3="-4.01198306" z3="2.24473411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.3386097" y3="-2.70271396" z3="2.91785262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.54775293" y3="-3.14988598" z3="4.04044247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.5226263" y3="-3.51729951" z3="3.85239748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.04662721" y3="-3.90832615" z3="4.66636394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47786945" y3="-1.84573361" z3="4.84352947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.50499287" y3="-1.43843201" z3="4.93849035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.86806013" y3="-1.08860131" z3="4.32580526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95395616" y3="-2.0496333" z3="6.24110789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16239166" y3="-1.65966583" z3="7.99198698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.76980566" y3="-2.66559764" z3="7.74793175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.78858472" y3="-1.80176451" z3="8.89237853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.98670071" y3="-0.73884386" z3="8.33242379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.46990603" y3="-1.15966089" z3="9.21478833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.36880458" y3="0.24631523" z3="8.64923106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03626708" y3="-0.55142414" z3="7.21306276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43601454" y3="-0.03894384" z3="6.34771745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3553245" y3="-1.54679302" z3="6.84175933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27442217" y3="0.247122" z3="7.63059672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97464663" y3="0.2799022" z3="6.77737118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.80209073" y3="-0.29871792" z3="8.43936652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97705361" y3="1.67686194" z3="8.09044677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.39093111" y3="1.69234954" z3="9.02944732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.90870509" y3="2.23449581" z3="8.27339809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.39962874" y3="2.22857653" z3="7.32496816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.53532021" y3="-2.96014911" z3="6.9529571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.84106104" y3="-2.41448236" z3="7.8960182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.0314309" y3="-1.19067616" z3="6.83931533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.62282134" y3="-0.41532328" z3="6.18337269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.24356918" y3="3.24552089" z3="8.28610041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15861093" y3="3.68161727" z3="8.7198421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81982321" y3="3.98166493" z3="7.58223828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.51765704" y3="3.10902399" z3="9.1047218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.53254953" y3="1.91896846" z3="7.58931764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.2395482" y3="2.08426394" z3="6.75502256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.60103262" y3="1.54398611" z3="7.13289898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.10571504" y3="0.86778288" z3="8.53526605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.95782634" y3="1.30848718" z3="9.09083574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.37824164" y3="0.56444687" z3="9.30655234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69199537" y3="-0.36940649" z3="7.89204919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.03414486" y3="-1.34123822" z3="8.63714369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3221751" y3="-0.14056195" z3="7.00295211">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6613,-2.0387,1.7237;-4.6709,-1.0022,2.103;-5.1991,-2.0409,.7623;-3.61,-2.3112,1.5193;-5.2962,-3.0132,2.7128;-5.3629,-4.012,2.2447;-6.3386,-2.7027,2.9179;-4.5478,-3.1499,4.0404;-3.5226,-3.5173,3.8524;-5.0466,-3.9083,4.6664;-4.4779,-1.8457,4.8435;-5.505,-1.4384,4.9385;-3.8681,-1.0886,4.3258;-3.954,-2.0496,6.2411;-2.1624,-1.6597,7.992;-1.7698,-2.6656,7.7479;-2.7886,-1.8018,8.8924;-.9867,-.7388,8.3324;-.4699,-1.1597,9.2148;-1.3688,.2463,8.6492;.0363,-.5514,7.2131;-.436,-.0389,6.3477;.3553,-1.5468,6.8418;1.2744,.2471,7.6306;1.9746,.2799,6.7774;1.8021,-.2987,8.4394;.9771,1.6769,8.0904;.3909,1.6923,9.0294;1.9087,2.2345,8.2734;.3996,2.2286,7.325;-4.5353,-2.9601,6.953;-4.8411,-2.4145,7.896;-3.0314,-1.1907,6.8393;-2.6228,-.4153,6.1834;-3.2436,3.2455,8.2861;-4.1586,3.6816,8.7198;-2.8198,3.9817,7.5822;-2.5177,3.109,9.1047;-3.5325,1.919,7.5893;-4.2395,2.0843,6.755;-2.601,1.544,7.1329;-4.1057,.8678,8.5353;-4.9578,1.3085,9.0908;-3.3782,.5644,9.3066;-4.692,-.3694,7.892;-5.0341,-1.3412,8.6371;-5.3222,-.1406,7.003;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262760408457</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">0.004992635806 0.001215485811 0.032513320588 0.008421154332</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">-0.116790817 -0.003070318 0.000022614 0.000447542 0.000707026 0.001223715 0.002232175 0.002532583 0.002817998 0.003546287 0.004358034 0.005248216 0.006113530 0.006780493 0.007729814 0.008185793 0.008936502 0.009258291 0.011345664 0.012896097 0.014422618 0.018035102 0.019063067 0.020313778 0.022612539 0.025187174 0.025940692 0.028234450 0.029564948 0.037113483 0.038658125 0.039544836 0.042882554 0.045838320 0.046735357 0.047877075 0.050575171 0.051294545 0.051881502 0.052795131 0.053770004 0.053944828 0.058040593 0.058454857 0.061618043 0.063510952 0.064883493 0.066651758 0.071493907 0.074527969 0.077339496 0.078491911 0.082399907 0.082874915 0.084817643 0.086381822 0.092946191 0.094046125 0.094896613 0.104262461 0.107806633 0.111135069 0.112582849 0.114684377 0.116184568 0.118163006 0.123477057 0.127692866 0.131724512 0.135313679 0.139168232 0.143270570 0.147526719 0.147941097 0.154704569 0.156118601 0.176854956 0.181422724 0.186856724 0.190136690 0.196946179 0.203416897 0.205493290 0.210307549 0.214201965 0.224062979 0.230310256 0.247956951 0.261928415 0.266666590 0.286639589 0.299763386 0.303839785 0.337696214 0.369774522 0.392165760 0.402177749 0.452797238 0.504925509 0.553493452 0.568169842 0.608036133 0.615188346 0.648778035 0.694926952 0.753483175 0.770880495 0.771798948 0.777915132 0.787340425 0.792328835 0.794906322 0.804001922 0.821636994 0.826146447 0.840950735 0.847827648 0.854373635 0.873848663 0.889755808 0.893680491 0.903583632 0.906782935 0.916595374 0.922096111 0.924700388 0.936978399 0.961332968 0.970790186 1.002980944 1.034469674 1.041658566 1.083239439 1.089568603 1.294868100</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="-4.65219629" y3="-2.0394305" z3="1.72089732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67007845" y3="-1.00214927" z3="2.09910848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.1928116" y3="-2.04765909" z3="0.75766471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.59895875" y3="-2.30383859" z3="1.51676644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.28513339" y3="-3.01646739" z3="2.71149225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.3424042" y3="-4.01652017" z3="2.24713262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.330174" y3="-2.71230477" z3="2.91274389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.53991359" y3="-3.14819088" z3="4.0416553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.51044815" y3="-3.51231153" z3="3.85786792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.0368791" y3="-3.91010979" z3="4.66460712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.47996906" y3="-1.84284467" z3="4.84276508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51001354" y3="-1.44100213" z3="4.93507509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.8730342" y3="-1.08303754" z3="4.32528368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.95843574" y3="-2.04521984" z3="6.24141759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.16874345" y3="-1.65458314" z3="7.99410656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.78140456" y3="-2.66266719" z3="7.75477916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79098384" y3="-1.78954367" z3="8.89585002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99027047" y3="-0.73669254" z3="8.32963453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.47609707" y3="-1.15749695" z3="9.21467782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3666405" y3="0.25210043" z3="8.64463648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03514274" y3="-0.55869042" z3="7.20843719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43458721" y3="-0.0600244" z3="6.3411499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34981947" y3="-1.55549892" z3="6.85346693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27524406" y3="0.2383156" z3="7.62549937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98195702" y3="0.26391831" z3="6.77480629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79665757" y3="-0.29252644" z3="8.44061535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.98277531" y3="1.6703997" z3="8.06758418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.3935556" y3="1.70393644" z3="8.99721663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.91965196" y3="2.22776365" z3="8.25939144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.41572368" y3="2.21798554" z3="7.29245484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.53749218" y3="-2.95811923" z3="6.95252191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.84416709" y3="-2.41415097" z3="7.89560826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.03736849" y3="-1.18517051" z3="6.84129694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.62823201" y3="-0.40981466" z3="6.18629329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.24439715" y3="3.24507827" z3="8.30150022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.16132418" y3="3.67966338" z3="8.74030398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.82347582" y3="3.98515291" z3="7.60026034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.51508605" y3="3.10400303" z3="9.11988792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.54146064" y3="1.92418271" z3="7.59806591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.25430442" y3="2.09810982" z3="6.77151602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.61513338" y3="1.55067344" z3="7.13174219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1104944" y3="0.86820265" z3="8.54095363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96125528" y3="1.30528098" z3="9.10162741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38015627" y3="0.56235811" z3="9.30855205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.69738284" y3="-0.36688752" z3="7.89380536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04012243" y3="-1.33991777" z3="8.63707884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.32698164" y3="-0.1349172" z3="7.00555341">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6522,-2.0394,1.7209;-4.6701,-1.0021,2.0991;-5.1928,-2.0477,.7577;-3.599,-2.3038,1.5168;-5.2851,-3.0165,2.7115;-5.3424,-4.0165,2.2471;-6.3302,-2.7123,2.9127;-4.5399,-3.1482,4.0417;-3.5104,-3.5123,3.8579;-5.0369,-3.9101,4.6646;-4.48,-1.8428,4.8428;-5.51,-1.441,4.9351;-3.873,-1.083,4.3253;-3.9584,-2.0452,6.2414;-2.1687,-1.6546,7.9941;-1.7814,-2.6627,7.7548;-2.791,-1.7895,8.8959;-.9903,-.7367,8.3296;-.4761,-1.1575,9.2147;-1.3666,.2521,8.6446;.0351,-.5587,7.2084;-.4346,-.06,6.3411;.3498,-1.5555,6.8535;1.2752,.2383,7.6255;1.982,.2639,6.7748;1.7967,-.2925,8.4406;.9828,1.6704,8.0676;.3936,1.7039,8.9972;1.9197,2.2278,8.2594;.4157,2.218,7.2925;-4.5375,-2.9581,6.9525;-4.8442,-2.4142,7.8956;-3.0374,-1.1852,6.8413;-2.6282,-.4098,6.1863;-3.2444,3.2451,8.3015;-4.1613,3.6797,8.7403;-2.8235,3.9852,7.6003;-2.5151,3.104,9.1199;-3.5415,1.9242,7.5981;-4.2543,2.0981,6.7715;-2.6151,1.5507,7.1317;-4.1105,.8682,8.541;-4.9613,1.3053,9.1016;-3.3802,.5624,9.3086;-4.6974,-.3669,7.8938;-5.0401,-1.3399,8.6371;-5.327,-.1349,7.0056;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262819120888</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">0.004600433927 0.001072494229 0.034102995063 0.008421959425</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">-0.116790130 -0.003601942 0.000153025 0.000446027 0.000780012 0.001375547 0.002233818 0.002790784 0.002850503 0.003863143 0.004467096 0.005266144 0.006139264 0.006823944 0.007735150 0.008194917 0.008941374 0.009337517 0.011340430 0.012899855 0.014464574 0.018036300 0.019066003 0.020445020 0.022711637 0.025198686 0.025978718 0.028243790 0.029718923 0.037151058 0.038660098 0.039654564 0.042900081 0.045913222 0.047018248 0.048043396 0.050630850 0.051314168 0.051901990 0.052802494 0.053810332 0.053983711 0.058061429 0.058570720 0.061951049 0.063535990 0.064881568 0.066673627 0.071552730 0.074662417 0.077370422 0.078494127 0.082452729 0.083076853 0.084842803 0.086557688 0.092933734 0.094108812 0.095848721 0.104616230 0.107821640 0.111182053 0.112604797 0.114741390 0.116227442 0.118220624 0.123559874 0.127694602 0.131724978 0.135323946 0.139397007 0.143271170 0.147529746 0.147991881 0.154772961 0.156161512 0.176854825 0.181521310 0.186937905 0.190140097 0.196968277 0.203447853 0.205713239 0.210352316 0.214808704 0.224236044 0.230484232 0.248237510 0.261947570 0.266724127 0.286704934 0.299788808 0.303855082 0.337704396 0.369792623 0.392190808 0.402179175 0.453299477 0.505252475 0.553820365 0.569236134 0.608149430 0.615197560 0.649605870 0.694962940 0.753485924 0.770880932 0.771880889 0.777989462 0.787349490 0.792332440 0.795037402 0.804349114 0.821669282 0.826350003 0.842802233 0.847856030 0.854679447 0.873881646 0.889976422 0.895344897 0.903788557 0.907068920 0.917014327 0.922107141 0.925629524 0.937320011 0.961399129 0.971214194 1.002984673 1.034567050 1.041701409 1.083244809 1.089647732 1.294866942</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="-4.64404688" y3="-2.03926815" z3="1.72218702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67221308" y3="-1.00083341" z3="2.09763237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.17702424" y3="-2.04995002" z3="0.75679537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.58700962" y3="-2.29678653" z3="1.52598516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.27142261" y3="-3.02164353" z3="2.70857169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.31966957" y3="-4.02245186" z3="2.24321661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.31873428" y3="-2.72690449" z3="2.90499224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.5294858" y3="-3.14752502" z3="4.04144031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.49805034" y3="-3.50178673" z3="3.86179122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.0229587" y3="-3.91241158" z3="4.66451755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48240383" y3="-1.84153492" z3="4.84363005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51459219" y3="-1.44789265" z3="4.93124445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.8777691" y3="-1.07733742" z3="4.32824721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96351196" y3="-2.04192506" z3="6.2433727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.17595535" y3="-1.65003247" z3="7.99772191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.79261485" y3="-2.66054037" z3="7.76099101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79980721" y3="-1.781111" z3="8.90068182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99375509" y3="-0.7355142" z3="8.3273902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48042408" y3="-1.14873347" z3="9.2149322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.36725672" y3="0.25633215" z3="8.63065034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03252444" y3="-0.56882457" z3="7.20647118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43654636" y3="-0.07341573" z3="6.33285829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.35031416" y3="-1.5703528" z3="6.85424867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.27285928" y3="0.23374333" z3="7.61456195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97578938" y3="0.24527422" z3="6.76489057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.79412874" y3="-0.30275669" z3="8.43612056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9807497" y3="1.67322986" z3="8.04753684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38709543" y3="1.71074356" z3="8.98055293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.91317606" y3="2.23007426" z3="8.22528845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.41250617" y3="2.21385978" z3="7.26715829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.54466142" y3="-2.95351713" z3="6.95370242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.85221589" y3="-2.41015892" z3="7.8960464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04415332" y3="-1.18137945" z3="6.84407127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.63542974" y3="-0.40534159" z3="6.1893446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.24241171" y3="3.24598125" z3="8.31992966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.15673269" y3="3.6818184" z3="8.76234901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81771213" y3="3.98729788" z3="7.62179319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.5120661" y3="3.09809029" z3="9.13685131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5412544" y3="1.92723371" z3="7.6075587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.25392202" y3="2.10308207" z3="6.77580704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.60955492" y3="1.55323495" z3="7.14239523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.11314247" y3="0.86926166" z3="8.54648366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9623047" y3="1.30606516" z3="9.109619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38262745" y3="0.5593448" z3="9.31251555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70308305" y3="-0.36248299" z3="7.8962036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.04874958" y3="-1.33539379" z3="8.63763869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33135391" y3="-0.12752349" z3="7.00736335">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.644,-2.0393,1.7222;-4.6722,-1.0008,2.0976;-5.177,-2.05,.7568;-3.587,-2.2968,1.526;-5.2714,-3.0216,2.7086;-5.3197,-4.0225,2.2432;-6.3187,-2.7269,2.905;-4.5295,-3.1475,4.0414;-3.4981,-3.5018,3.8618;-5.023,-3.9124,4.6645;-4.4824,-1.8415,4.8436;-5.5146,-1.4479,4.9312;-3.8778,-1.0773,4.3282;-3.9635,-2.0419,6.2434;-2.176,-1.65,7.9977;-1.7926,-2.6605,7.761;-2.7998,-1.7811,8.9007;-.9938,-.7355,8.3274;-.4804,-1.1487,9.2149;-1.3673,.2563,8.6307;.0325,-.5688,7.2065;-.4365,-.0734,6.3329;.3503,-1.5704,6.8542;1.2729,.2337,7.6146;1.9758,.2453,6.7649;1.7941,-.3028,8.4361;.9807,1.6732,8.0475;.3871,1.7107,8.9806;1.9132,2.2301,8.2253;.4125,2.2139,7.2672;-4.5447,-2.9535,6.9537;-4.8522,-2.4102,7.896;-3.0442,-1.1814,6.8441;-2.6354,-.4053,6.1893;-3.2424,3.246,8.3199;-4.1567,3.6818,8.7623;-2.8177,3.9873,7.6218;-2.5121,3.0981,9.1369;-3.5413,1.9272,7.6076;-4.2539,2.1031,6.7758;-2.6096,1.5532,7.1424;-4.1131,.8693,8.5465;-4.9623,1.3061,9.1096;-3.3826,.5593,9.3125;-4.7031,-.3625,7.8962;-5.0487,-1.3354,8.6376;-5.3314,-.1275,7.0074;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262855491059</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">0.005436845753 0.001277555505 0.028237624919 0.008421738443</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">-0.116791286 -0.003830401 0.000152865 0.000446536 0.000881626 0.001803500 0.002270615 0.002803382 0.003160395 0.003928715 0.004669811 0.005375135 0.006185415 0.006831322 0.007736324 0.008227622 0.008944827 0.009368350 0.011376874 0.012926947 0.014461934 0.018040204 0.019070328 0.020447128 0.022754857 0.025198600 0.025991499 0.028256217 0.029893567 0.037151282 0.038669246 0.039705489 0.042905008 0.046022642 0.047183387 0.048556602 0.050677042 0.051366757 0.051900660 0.052823020 0.053866824 0.054154680 0.058066828 0.058904459 0.062153340 0.063537256 0.064942549 0.066785447 0.071662599 0.074788819 0.077439014 0.078508155 0.082450359 0.083303079 0.084877212 0.086820044 0.093047497 0.094129481 0.096537491 0.105166885 0.107867300 0.111205500 0.112623635 0.114845531 0.116224145 0.118237852 0.123638282 0.127702673 0.131726951 0.135328275 0.139506588 0.143398303 0.147530010 0.148115331 0.154779449 0.156199516 0.176895829 0.181559128 0.186945832 0.190140870 0.197145231 0.203458924 0.206310914 0.210580178 0.215042350 0.225564334 0.230615581 0.248571516 0.261971045 0.266770923 0.286758373 0.299819802 0.304186511 0.337720936 0.369828955 0.392312801 0.402183033 0.453914756 0.505817049 0.554104562 0.569913102 0.608476244 0.615237631 0.650070698 0.694985193 0.753537356 0.770977770 0.771939301 0.778030880 0.787441231 0.792338386 0.795046788 0.804859897 0.821669234 0.826412147 0.844920672 0.847856046 0.855295587 0.874018430 0.890021054 0.897235113 0.903891193 0.907178852 0.917144961 0.922108213 0.927596256 0.938123280 0.961427129 0.971810362 1.002987200 1.034582967 1.041704482 1.083249243 1.089780049 1.294880901</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="-4.63612172" y3="-2.03997081" z3="1.71975943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67278118" y3="-1.00325838" z3="2.09681546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.16934864" y3="-2.05666575" z3="0.75306938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.57754751" y3="-2.289134" z3="1.52544153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.26122723" y3="-3.02610564" z3="2.70581174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.30254871" y3="-4.02739981" z3="2.23956048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.31231648" y3="-2.73679396" z3="2.90108997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.52106652" y3="-3.14572205" z3="4.04019957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.48538923" y3="-3.49520907" z3="3.86122968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.01063324" y3="-3.91357236" z3="4.66094017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48253816" y3="-1.83932265" z3="4.84334684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.51770948" y3="-1.45119916" z3="4.92909338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.88093089" y3="-1.07148566" z3="4.33127661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.96600878" y3="-2.03854581" z3="6.24403097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18112327" y3="-1.6471939" z3="8.0007488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.79901687" y3="-2.6591087" z3="7.76506167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80534373" y3="-1.77536091" z3="8.90416296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.99706729" y3="-0.73200295" z3="8.3273517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.48619365" y3="-1.14104238" z3="9.2188257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37039985" y3="0.26315904" z3="8.62520496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.03052798" y3="-0.57760618" z3="7.20690077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43651408" y3="-0.09000063" z3="6.32936676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34500217" y3="-1.58107597" z3="6.86841949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26979018" y3="0.22570639" z3="7.61116927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.98041665" y3="0.23270325" z3="6.76281164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78758428" y3="-0.28621592" z3="8.43792638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97640363" y3="1.66752167" z3="8.02362933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.38759895" y3="1.72059278" z3="8.95422809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.9124154" y3="2.22623719" z3="8.20189198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.40847622" y3="2.2020804" z3="7.23892067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.54768779" y3="-2.95082069" z3="6.95345698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.85784921" y3="-2.40658709" z3="7.89481081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.04754401" y3="-1.17827461" z3="6.84618404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.63830031" y3="-0.40119926" z3="6.1927179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.23416656" y3="3.24200346" z3="8.33296898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13959885" y3="3.67744566" z3="8.78729131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81467103" y3="3.9887141" z3="7.63801772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.49882268" y3="3.08356493" z3="9.13897025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.54655035" y3="1.93263798" z3="7.61680813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.26363587" y3="2.12220428" z3="6.79952229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.62939196" y3="1.55762735" z3="7.13844926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.11654375" y3="0.87021542" z3="8.55204382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96445404" y3="1.30552903" z3="9.11806842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38549237" y3="0.55648284" z3="9.31581028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.70830005" y3="-0.35888202" z3="7.8977213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.05637762" y3="-1.33348656" z3="8.63632213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33448654" y3="-0.1218456" z3="7.00790287">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6361,-2.04,1.7198;-4.6728,-1.0033,2.0968;-5.1693,-2.0567,.7531;-3.5775,-2.2891,1.5254;-5.2612,-3.0261,2.7058;-5.3025,-4.0274,2.2396;-6.3123,-2.7368,2.9011;-4.5211,-3.1457,4.0402;-3.4854,-3.4952,3.8612;-5.0106,-3.9136,4.6609;-4.4825,-1.8393,4.8433;-5.5177,-1.4512,4.9291;-3.8809,-1.0715,4.3313;-3.966,-2.0385,6.244;-2.1811,-1.6472,8.0007;-1.799,-2.6591,7.7651;-2.8053,-1.7754,8.9042;-.9971,-.732,8.3274;-.4862,-1.141,9.2188;-1.3704,.2632,8.6252;.0305,-.5776,7.2069;-.4365,-.09,6.3294;.345,-1.5811,6.8684;1.2698,.2257,7.6112;1.9804,.2327,6.7628;1.7876,-.2862,8.4379;.9764,1.6675,8.0236;.3876,1.7206,8.9542;1.9124,2.2262,8.2019;.4085,2.2021,7.2389;-4.5477,-2.9508,6.9535;-4.8578,-2.4066,7.8948;-3.0475,-1.1783,6.8462;-2.6383,-.4012,6.1927;-3.2342,3.242,8.333;-4.1396,3.6774,8.7873;-2.8147,3.9887,7.638;-2.4988,3.0836,9.139;-3.5466,1.9326,7.6168;-4.2636,2.1222,6.7995;-2.6294,1.5576,7.1384;-4.1165,.8702,8.552;-4.9645,1.3055,9.1181;-3.3855,.5565,9.3158;-4.7083,-.3589,7.8977;-5.0564,-1.3335,8.6363;-5.3345,-.1218,7.0079;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262918773843</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">0.003797379713 0.001129464864 0.033932508313 0.008422256477</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">-0.116791505 -0.003293505 0.000157145 0.000446578 0.000906386 0.002105326 0.002341520 0.002803501 0.003445538 0.003934499 0.004695250 0.005430707 0.006197413 0.006834067 0.007736483 0.008435779 0.008945448 0.009386137 0.011438389 0.012924624 0.014474167 0.018048984 0.019106736 0.020448107 0.022762766 0.025206895 0.026002390 0.028276528 0.029942585 0.037307452 0.038703884 0.039706764 0.042905334 0.046168334 0.047241490 0.049271290 0.050720512 0.051422673 0.051955828 0.052886654 0.053936616 0.054436370 0.058099343 0.059072693 0.062141241 0.063565615 0.064985372 0.066850847 0.071804769 0.074884510 0.077451543 0.078507043 0.082472723 0.083444397 0.084944465 0.087058025 0.093150584 0.094186251 0.096754718 0.105529574 0.107986649 0.111208990 0.112633825 0.114939316 0.116238555 0.118237412 0.123705384 0.127724195 0.131729132 0.135341267 0.139505568 0.143756736 0.147542073 0.148258428 0.154793876 0.156231276 0.176986356 0.181654841 0.186947563 0.190150676 0.197319174 0.203460179 0.206775511 0.210929538 0.215101565 0.227508052 0.230719704 0.248934237 0.262089029 0.266812391 0.286814830 0.299892634 0.304791061 0.337768039 0.369953876 0.392734767 0.402189195 0.454921504 0.507008052 0.554219717 0.570199542 0.608598114 0.615614518 0.650065733 0.695037709 0.753765689 0.771098530 0.772668569 0.778043603 0.788028349 0.792407334 0.795051164 0.805042467 0.821875609 0.826416588 0.846234452 0.847870104 0.855904529 0.874018377 0.890034524 0.897963875 0.904611982 0.907179298 0.917175582 0.922109141 0.928930435 0.938730868 0.961456627 0.972596576 1.002991670 1.034611784 1.041713648 1.083259281 1.089829826 1.294907203</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="-4.62979748" y3="-2.03962341" z3="1.71855728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67577743" y3="-1.00161279" z3="2.09390611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.15595398" y3="-2.06261596" z3="0.75034093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.56778563" y3="-2.28012226" z3="1.52635981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.24721183" y3="-3.02948558" z3="2.70376486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.27694016" y3="-4.03048497" z3="2.23954328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.30004887" y3="-2.75075463" z3="2.89458328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.51191508" y3="-3.14393101" z3="4.04054053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.47483759" y3="-3.48341398" z3="3.86659895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.99818227" y3="-3.91547248" z3="4.6610899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4866522" y3="-1.83778724" z3="4.84317281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52510353" y3="-1.45679634" z3="4.92773258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.8893496" y3="-1.0661608" z3="4.33174036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97245007" y3="-2.03474209" z3="6.24519883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.18800129" y3="-1.6443172" z3="8.00350513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.81068946" y3="-2.65802083" z3="7.77175197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.80947956" y3="-1.7667149" z3="8.90815653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00119334" y3="-0.73285804" z3="8.32685578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49293939" y3="-1.1421015" z3="9.22071102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.36934959" y3="0.26505514" z3="8.62227698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02821405" y3="-0.58378574" z3="7.20457145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.43874743" y3="-0.10840866" z3="6.32219453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34656707" y3="-1.5906855" z3="6.87421255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.26684401" y3="0.22593537" z3="7.60283135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.97505847" y3="0.22106612" z3="6.75566914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.78357263" y3="-0.29488226" z3="8.43826292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97322053" y3="1.6723516" z3="8.00138802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.37233315" y3="1.73085113" z3="8.92671613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.90691755" y3="2.23484911" z3="8.17827674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.41259844" y3="2.19132038" z3="7.20498816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.55355652" y3="-2.94765403" z3="6.9545635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.86399229" y3="-2.40389086" z3="7.89557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05390981" y3="-1.17489574" z3="6.84855616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.64349344" y3="-0.39821102" z3="6.19572823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.22653876" y3="3.2401633" z3="8.34970723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.13404859" y3="3.6786603" z3="8.80567405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80196807" y3="3.98620617" z3="7.65663491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.490407" y3="3.07512337" z3="9.15926051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.54781256" y3="1.93525255" z3="7.62506605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.267349" y3="2.13097694" z3="6.80620941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.62728749" y3="1.55885379" z3="7.14365397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.11972045" y3="0.87136774" z3="8.55710731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96644369" y3="1.30603994" z3="9.12554025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.38835671" y3="0.55450906" z3="9.31951863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71342867" y3="-0.35507186" z3="7.89975774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.06359273" y3="-1.33005106" z3="8.63682447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.33849835" y3="-0.114692" z3="7.01048152">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6298,-2.0396,1.7186;-4.6758,-1.0016,2.0939;-5.156,-2.0626,.7503;-3.5678,-2.2801,1.5264;-5.2472,-3.0295,2.7038;-5.2769,-4.0305,2.2395;-6.3,-2.7508,2.8946;-4.5119,-3.1439,4.0405;-3.4748,-3.4834,3.8666;-4.9982,-3.9155,4.6611;-4.4867,-1.8378,4.8432;-5.5251,-1.4568,4.9277;-3.8893,-1.0662,4.3317;-3.9725,-2.0347,6.2452;-2.188,-1.6443,8.0035;-1.8107,-2.658,7.7718;-2.8095,-1.7667,8.9082;-1.0012,-.7329,8.3269;-.4929,-1.1421,9.2207;-1.3693,.2651,8.6223;.0282,-.5838,7.2046;-.4387,-.1084,6.3222;.3466,-1.5907,6.8742;1.2668,.2259,7.6028;1.9751,.2211,6.7557;1.7836,-.2949,8.4383;.9732,1.6724,8.0014;.3723,1.7309,8.9267;1.9069,2.2348,8.1783;.4126,2.1913,7.205;-4.5536,-2.9477,6.9546;-4.864,-2.4039,7.8956;-3.0539,-1.1749,6.8486;-2.6435,-.3982,6.1957;-3.2265,3.2402,8.3497;-4.134,3.6787,8.8057;-2.802,3.9862,7.6566;-2.4904,3.0751,9.1593;-3.5478,1.9353,7.6251;-4.2673,2.131,6.8062;-2.6273,1.5589,7.1437;-4.1197,.8714,8.5571;-4.9664,1.306,9.1255;-3.3884,.5545,9.3195;-4.7134,-.3551,7.8998;-5.0636,-1.3301,8.6368;-5.3385,-.1147,7.0105;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.262975611324</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">0.003873977542 0.001107704183 0.031971308462 0.008421539022</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">-0.116791688 -0.003253832 0.000165061 0.000450683 0.000910192 0.002150831 0.002378466 0.002804975 0.003440306 0.004089883 0.004749511 0.005431772 0.006199552 0.006835462 0.007738520 0.008591717 0.008946338 0.009388516 0.011437832 0.012952272 0.014472580 0.018086815 0.019143413 0.020448362 0.022870832 0.025214177 0.026006146 0.028284555 0.029952677 0.037765124 0.038807268 0.039732513 0.042907043 0.046312062 0.047298564 0.049944016 0.050820709 0.051483198 0.052161934 0.053063821 0.054038678 0.054916552 0.058129843 0.059208703 0.062268019 0.063610940 0.064986303 0.066853734 0.071935494 0.074945433 0.077451326 0.078516390 0.082495049 0.083458200 0.085068905 0.087141224 0.093151686 0.094258358 0.096739095 0.105568756 0.108097688 0.111214706 0.112733444 0.114987713 0.116274617 0.118262128 0.123746844 0.127863791 0.131749390 0.135347650 0.139695603 0.143965113 0.147582598 0.148380103 0.154858906 0.156281480 0.177046272 0.181740726 0.186952382 0.190150983 0.197486284 0.203467644 0.206997018 0.211048438 0.215213423 0.228601364 0.231084022 0.249348327 0.262121836 0.266860691 0.286874242 0.299901277 0.305069721 0.337952443 0.370051381 0.392986451 0.402210997 0.455637165 0.507891074 0.554220182 0.570268033 0.608671777 0.616864206 0.650404731 0.695074558 0.754245669 0.771098625 0.773434437 0.778196741 0.789268474 0.792554585 0.795112324 0.805058974 0.822643464 0.826465039 0.846786620 0.847895301 0.856329938 0.874285104 0.890151846 0.898249229 0.905208729 0.907194815 0.917404072 0.922109710 0.929290229 0.938876583 0.961528653 0.973360929 1.003006370 1.034614499 1.041717306 1.083260735 1.089867241 1.294906699</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="-4.61856311" y3="-2.03762281" z3="1.71955455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67527937" y3="-1.00095478" z3="2.09393257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.14598614" y3="-2.0618138" z3="0.74853203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.55492629" y3="-2.26986065" z3="1.53401349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2349822" y3="-3.03359411" z3="2.70111064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.2571433" y3="-4.03602348" z3="2.23559284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.29173909" y3="-2.76106935" z3="2.88862529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.50196179" y3="-3.14308088" z3="4.04068639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.46010211" y3="-3.47699953" z3="3.86968189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.9844054" y3="-3.91915733" z3="4.65731128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.48878585" y3="-1.83750056" z3="4.84467621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.52929413" y3="-1.46478663" z3="4.92427832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.89469392" y3="-1.06089706" z3="4.336315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.97700906" y3="-2.03316241" z3="6.24737329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19477023" y3="-1.64200075" z3="8.00737154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.82100854" y3="-2.65767036" z3="7.77766211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.81844326" y3="-1.76102785" z3="8.91236036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0042366" y3="-0.73442882" z3="8.32654605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.49668992" y3="-1.13808398" z3="9.22200095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.36894674" y3="0.26590412" z3="8.61277321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02463465" y3="-0.59671241" z3="7.20469067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44157234" y3="-0.12038492" z3="6.31718401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3419015" y3="-1.60643885" z3="6.87975833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2616771" y3="0.21728988" z3="7.59566528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.9754972" y3="0.20644143" z3="6.75079935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.77679395" y3="-0.2743226" z3="8.43532841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.964786" y3="1.66886971" z3="7.97807409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.37094215" y3="1.74029584" z3="8.90489836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.89770883" y3="2.2318542" z3="8.14630543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.40001147" y3="2.19253457" z3="7.17811384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.56067218" y3="-2.94424572" z3="6.95624489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.87195148" y3="-2.40035101" z3="7.89608157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.05960694" y3="-1.17273758" z3="6.85120048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.64902309" y3="-0.39595628" z3="6.19841899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.21950946" y3="3.23882152" z3="8.36514112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.11871873" y3="3.67889772" z3="8.82947119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79410587" y3="3.98784691" z3="7.67586344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.48058586" y3="3.06390666" z3="9.16624066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.54666033" y3="1.9384833" z3="7.63371097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.2664331" y3="2.14012446" z3="6.81672722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.62939932" y3="1.56004533" z3="7.14950977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.12210012" y3="0.8727957" z3="8.56166657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96847724" y3="1.30782694" z3="9.13051081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39203701" y3="0.55237051" z3="9.32398045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.71825626" y3="-0.35090097" z3="7.90127323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.0717301" y3="-1.32516885" z3="8.63704705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34163041" y3="-0.10801716" z3="7.01104764">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6186,-2.0376,1.7196;-4.6753,-1.001,2.0939;-5.146,-2.0618,.7485;-3.5549,-2.2699,1.534;-5.235,-3.0336,2.7011;-5.2571,-4.036,2.2356;-6.2917,-2.7611,2.8886;-4.502,-3.1431,4.0407;-3.4601,-3.477,3.8697;-4.9844,-3.9192,4.6573;-4.4888,-1.8375,4.8447;-5.5293,-1.4648,4.9243;-3.8947,-1.0609,4.3363;-3.977,-2.0332,6.2474;-2.1948,-1.642,8.0074;-1.821,-2.6577,7.7777;-2.8184,-1.761,8.9124;-1.0042,-.7344,8.3265;-.4967,-1.1381,9.222;-1.3689,.2659,8.6128;.0246,-.5967,7.2047;-.4416,-.1204,6.3172;.3419,-1.6064,6.8798;1.2617,.2173,7.5957;1.9755,.2064,6.7508;1.7768,-.2743,8.4353;.9648,1.6689,7.9781;.3709,1.7403,8.9049;1.8977,2.2319,8.1463;.4,2.1925,7.1781;-4.5607,-2.9442,6.9562;-4.872,-2.4004,7.8961;-3.0596,-1.1727,6.8512;-2.649,-.396,6.1984;-3.2195,3.2388,8.3651;-4.1187,3.6789,8.8295;-2.7941,3.9878,7.6759;-2.4806,3.0639,9.1662;-3.5467,1.9385,7.6337;-4.2664,2.1401,6.8167;-2.6294,1.56,7.1495;-4.1221,.8728,8.5617;-4.9685,1.3078,9.1305;-3.392,.5524,9.324;-4.7183,-.3509,7.9013;-5.0717,-1.3252,8.637;-5.3416,-.108,7.011;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263005274968</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">0.006025139756 0.001353080611 0.026578657601 0.008421635839</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">-0.116792104 -0.004774307 0.000163914 0.000452441 0.000920660 0.002191592 0.002413916 0.002816376 0.003603912 0.004148342 0.004906678 0.005464531 0.006214658 0.006836230 0.007792280 0.008588936 0.008955472 0.009393267 0.011454266 0.013002306 0.014509006 0.018110009 0.019152953 0.020460966 0.022964841 0.025214769 0.026006293 0.028285351 0.030096091 0.038242141 0.039042359 0.039868776 0.042928823 0.046422318 0.047405304 0.050389003 0.051078797 0.051603723 0.052442614 0.053434309 0.054196874 0.055889371 0.058133539 0.059266834 0.062917992 0.063705360 0.065007763 0.066870730 0.071980954 0.074940592 0.077480441 0.078525655 0.082494306 0.083458921 0.085231691 0.087134486 0.093166204 0.094274785 0.096823475 0.105578855 0.108218357 0.111232827 0.113019695 0.114998522 0.116298581 0.118300419 0.123769156 0.128035763 0.131782394 0.135376473 0.140254992 0.143992480 0.147653555 0.148484714 0.154884443 0.156398725 0.177056996 0.181894503 0.186957183 0.190152157 0.197902288 0.203471951 0.207157995 0.211063061 0.215670550 0.228645404 0.231382707 0.249465433 0.262123089 0.266941150 0.286942682 0.299909861 0.305076176 0.338326947 0.370198951 0.393002247 0.402216064 0.456474177 0.508507205 0.554328436 0.570469534 0.609238756 0.619466826 0.651309336 0.695119212 0.754968944 0.771177272 0.773865680 0.778565976 0.790127726 0.792774829 0.795330196 0.805224835 0.823883751 0.826741325 0.847366191 0.847906483 0.856862167 0.875274384 0.890494782 0.898345787 0.905300987 0.907196068 0.917769467 0.922110099 0.929314792 0.938884393 0.961581299 0.973979206 1.003009146 1.034622259 1.041727730 1.083267009 1.089937037 1.294939815</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="-4.61310448" y3="-2.03607725" z3="1.71963615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67699089" y3="-0.99895281" z3="2.09570869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.13209425" y3="-2.06505154" z3="0.74777213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.54570837" y3="-2.26147857" z3="1.53684846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2238484" y3="-3.03682506" z3="2.69851806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.23631404" y3="-4.03768221" z3="2.23190462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.281929" y3="-2.77392496" z3="2.88192748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.49447727" y3="-3.14272364" z3="4.03956518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.45073363" y3="-3.4680723" z3="3.87091359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.97350871" y3="-3.92221054" z3="4.65538097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49138238" y3="-1.8362748" z3="4.84514243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.53473012" y3="-1.47027277" z3="4.92348651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.90016408" y3="-1.05564827" z3="4.33892122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98127591" y3="-2.03063641" z3="6.24873511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.19980514" y3="-1.6405072" z3="8.00907926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.82701211" y3="-2.65741035" z3="7.78051389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82250157" y3="-1.75695368" z3="8.9147639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.00857278" y3="-0.73090888" z3="8.3254774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50237305" y3="-1.13110127" z3="9.22356963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37492815" y3="0.27160653" z3="8.60872753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.02345868" y3="-0.60007035" z3="7.20406259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44346955" y3="-0.14647525" z3="6.31338048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34491263" y3="-1.61092787" z3="6.89596207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25906296" y3="0.22067421" z3="7.59005477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96961808" y3="0.19764922" z3="6.74655474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.77377349" y3="-0.28186821" z3="8.43822438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96048475" y3="1.67406378" z3="7.95617481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.36061865" y3="1.75039632" z3="8.88132588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.89273677" y3="2.24072016" z3="8.11972677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.39693196" y3="2.16855517" z3="7.15180426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.56501698" y3="-2.94222923" z3="6.95749884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.87815866" y3="-2.39645952" z3="7.89631446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06376792" y3="-1.1709742" z3="6.8529535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.65247378" y3="-0.39420594" z3="6.2005697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.20781387" y3="3.23436892" z3="8.3769783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.10262057" y3="3.67479734" z3="8.85106332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78643011" y3="3.98739502" z3="7.69001746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.46389677" y3="3.05100393" z3="9.17203849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55025641" y3="1.94292611" z3="7.64153905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.27456625" y3="2.15786637" z3="6.83612416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.64381256" y3="1.56240281" z3="7.14540928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.12484297" y3="0.87409687" z3="8.56635505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96953926" y3="1.30826464" z3="9.13770056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39455277" y3="0.5500226" z3="9.32646808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72305003" y3="-0.34695771" z3="7.90267227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.07908376" y3="-1.32263962" z3="8.63610774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34427542" y3="-0.10195233" z3="7.0116786">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6131,-2.0361,1.7196;-4.677,-.999,2.0957;-5.1321,-2.0651,.7478;-3.5457,-2.2615,1.5368;-5.2238,-3.0368,2.6985;-5.2363,-4.0377,2.2319;-6.2819,-2.7739,2.8819;-4.4945,-3.1427,4.0396;-3.4507,-3.4681,3.8709;-4.9735,-3.9222,4.6554;-4.4914,-1.8363,4.8451;-5.5347,-1.4703,4.9235;-3.9002,-1.0556,4.3389;-3.9813,-2.0306,6.2487;-2.1998,-1.6405,8.0091;-1.827,-2.6574,7.7805;-2.8225,-1.757,8.9148;-1.0086,-.7309,8.3255;-.5024,-1.1311,9.2236;-1.3749,.2716,8.6087;.0235,-.6001,7.2041;-.4435,-.1465,6.3134;.3449,-1.6109,6.896;1.2591,.2207,7.5901;1.9696,.1976,6.7466;1.7738,-.2819,8.4382;.9605,1.6741,7.9562;.3606,1.7504,8.8813;1.8927,2.2407,8.1197;.3969,2.1686,7.1518;-4.565,-2.9422,6.9575;-4.8782,-2.3965,7.8963;-3.0638,-1.171,6.853;-2.6525,-.3942,6.2006;-3.2078,3.2344,8.377;-4.1026,3.6748,8.8511;-2.7864,3.9874,7.69;-2.4639,3.051,9.172;-3.5503,1.9429,7.6415;-4.2746,2.1579,6.8361;-2.6438,1.5624,7.1454;-4.1248,.8741,8.5664;-4.9695,1.3083,9.1377;-3.3946,.55,9.3265;-4.7231,-.347,7.9027;-5.0791,-1.3226,8.6361;-5.3443,-.102,7.0117;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263033110009</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">0.007119340925 0.001558060655 0.033938062015 0.008421560198</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">-0.116792392 -0.004993114 0.000164624 0.000452244 0.000932970 0.002237469 0.002623678 0.002820779 0.003889026 0.004148375 0.004927374 0.005517520 0.006244410 0.006844576 0.007840649 0.008637713 0.008971791 0.009390712 0.011511098 0.012999194 0.014569390 0.018108120 0.019154525 0.020469476 0.022965035 0.025239268 0.026008526 0.028293760 0.030195969 0.038414999 0.039206847 0.039999078 0.042978699 0.046450320 0.047478847 0.050497916 0.051204027 0.051827179 0.052600899 0.053726713 0.054356378 0.057030736 0.058141810 0.059368110 0.063505327 0.064368177 0.065024915 0.066917910 0.071984473 0.074959433 0.077510390 0.078526674 0.082549331 0.083502313 0.085278517 0.087209628 0.093163404 0.094313494 0.096991222 0.105609421 0.108319097 0.111282310 0.113346969 0.115029480 0.116313504 0.118318554 0.123780354 0.128060700 0.131787755 0.135439808 0.140761209 0.144012104 0.147740401 0.148635538 0.154882820 0.156522837 0.177057140 0.182045726 0.187013912 0.190161717 0.198812663 0.203471186 0.207431704 0.211081688 0.216623474 0.228704717 0.231918442 0.249494353 0.262175045 0.267067376 0.286991891 0.299935600 0.305514262 0.338637473 0.370397074 0.393024063 0.402468230 0.457506124 0.508966953 0.554435832 0.570963311 0.609844588 0.623540160 0.652647657 0.695311669 0.756237026 0.771535256 0.774230914 0.779014863 0.790490672 0.792864906 0.795436643 0.806081703 0.824623087 0.827321894 0.847839487 0.848751308 0.858334501 0.876458961 0.891193658 0.898693892 0.905318182 0.907272976 0.918118334 0.922117745 0.929316135 0.939027880 0.961598558 0.974521469 1.003036802 1.034693472 1.041729687 1.083281583 1.089940171 1.294969204</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="-4.60382575" y3="-2.03488441" z3="1.71934476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67933192" y3="-1.0002111" z3="2.09543695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.12051718" y3="-2.06885617" z3="0.74505979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.53531404" y3="-2.24904331" z3="1.53900579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.2087356" y3="-3.04064906" z3="2.69651316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.21170603" y3="-4.04197427" z3="2.22955188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.27086161" y3="-2.78559991" z3="2.878572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.48419655" y3="-3.13942323" z3="4.04033893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.43773666" y3="-3.45519142" z3="3.87458655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.95815183" y3="-3.92292594" z3="4.65499624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.49535054" y3="-1.83518449" z3="4.8458944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54237852" y3="-1.47715602" z3="4.92290204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.91072076" y3="-1.04987691" z3="4.3417448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.98762805" y3="-2.02753025" z3="6.25055374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2062369" y3="-1.63902246" z3="8.01233669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.83663079" y3="-2.65689501" z3="7.78522163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.82817265" y3="-1.75280475" z3="8.91862454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01242441" y3="-0.73350414" z3="8.32664983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.50931769" y3="-1.1311212" z3="9.22810367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37405353" y3="0.27129424" z3="8.60306097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01933143" y3="-0.61283963" z3="7.20539919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44525792" y3="-0.15525417" z3="6.30659056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34131414" y3="-1.6274497" z3="6.90040055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25316771" y3="0.21123111" z3="7.58379494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96925871" y3="0.18631119" z3="6.73982417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.76743633" y3="-0.26618578" z3="8.43494506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9521921" y3="1.66881715" z3="7.93390134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.35096573" y3="1.75858997" z3="8.85337631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.88323502" y3="2.24153074" z3="8.09759596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.39176382" y3="2.17271672" z3="7.1178662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.57209499" y3="-2.93869425" z3="6.959324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.8854514" y3="-2.39307857" z3="7.89772604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.06950931" y3="-1.16879298" z3="6.85558299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.65712907" y3="-0.39220329" z3="6.20358799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.19925602" y3="3.23220696" z3="8.39227592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.09179532" y3="3.67653745" z3="8.86967422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77204912" y3="3.98374074" z3="7.70672748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.45447649" y3="3.04034732" z3="9.18719075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55050854" y3="1.94542337" z3="7.64867476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.27689062" y3="2.16620459" z3="6.84207641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.64161121" y3="1.56327821" z3="7.1495988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.12732108" y3="0.87561663" z3="8.57070054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9706392" y3="1.30963286" z3="9.14441903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39668642" y3="0.54848096" z3="9.32942143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.72789526" y3="-0.34289331" z3="7.90486545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.08636394" y3="-1.31821969" z3="8.6372703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.34792211" y3="-0.0951575" z3="7.01404309">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.6038,-2.0349,1.7193;-4.6793,-1.0002,2.0954;-5.1205,-2.0689,.7451;-3.5353,-2.249,1.539;-5.2087,-3.0406,2.6965;-5.2117,-4.042,2.2296;-6.2709,-2.7856,2.8786;-4.4842,-3.1394,4.0403;-3.4377,-3.4552,3.8746;-4.9582,-3.9229,4.655;-4.4954,-1.8352,4.8459;-5.5424,-1.4772,4.9229;-3.9107,-1.0499,4.3417;-3.9876,-2.0275,6.2506;-2.2062,-1.639,8.0123;-1.8366,-2.6569,7.7852;-2.8282,-1.7528,8.9186;-1.0124,-.7335,8.3266;-.5093,-1.1311,9.2281;-1.3741,.2713,8.6031;.0193,-.6128,7.2054;-.4453,-.1553,6.3066;.3413,-1.6274,6.9004;1.2532,.2112,7.5838;1.9693,.1863,6.7398;1.7674,-.2662,8.4349;.9522,1.6688,7.9339;.351,1.7586,8.8534;1.8832,2.2415,8.0976;.3918,2.1727,7.1179;-4.5721,-2.9387,6.9593;-4.8855,-2.3931,7.8977;-3.0695,-1.1688,6.8556;-2.6571,-.3922,6.2036;-3.1993,3.2322,8.3923;-4.0918,3.6765,8.8697;-2.772,3.9837,7.7067;-2.4545,3.0403,9.1872;-3.5505,1.9454,7.6487;-4.2769,2.1662,6.8421;-2.6416,1.5633,7.1496;-4.1273,.8756,8.5707;-4.9706,1.3096,9.1444;-3.3967,.5485,9.3294;-4.7279,-.3429,7.9049;-5.0864,-1.3182,8.6373;-5.3479,-.0952,7.014;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263104991014</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">0.005308217291 0.001283603048 0.035599253270 0.008422251237</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">-0.116792841 -0.003122334 0.000165222 0.000470064 0.000935805 0.002243485 0.002780659 0.002834657 0.004042988 0.004214472 0.004948395 0.005574402 0.006287345 0.006864306 0.007849507 0.008709928 0.008980159 0.009402876 0.011542743 0.013009885 0.014606353 0.018156869 0.019156881 0.020471997 0.022969475 0.025293409 0.026009994 0.028308123 0.030191494 0.038477492 0.039226554 0.039992444 0.043006509 0.046451999 0.047497524 0.050545545 0.051217549 0.051938435 0.052646283 0.053792476 0.054453730 0.057386115 0.058155861 0.059396001 0.063549017 0.065022864 0.065126401 0.066949362 0.071998090 0.074994668 0.077517499 0.078528593 0.082631224 0.083536198 0.085283868 0.087282631 0.093204456 0.094501036 0.097088704 0.105709299 0.108393213 0.111361000 0.113514580 0.115112247 0.116319212 0.118317233 0.123780497 0.128075015 0.131790113 0.135574724 0.140877949 0.144141726 0.147786895 0.148807130 0.154935062 0.156544079 0.177057731 0.182127637 0.187157708 0.190175270 0.199622618 0.203510335 0.207805974 0.211108136 0.217280178 0.228919121 0.232439539 0.249512911 0.262201213 0.267138707 0.287040939 0.300012798 0.306129543 0.338779931 0.370537712 0.393125755 0.403187277 0.458436245 0.509324183 0.554433752 0.571434620 0.610024269 0.625950468 0.653835306 0.695784432 0.757226721 0.771923345 0.774759133 0.779285473 0.790531398 0.792863824 0.795442970 0.807438221 0.824713210 0.827427405 0.847868265 0.850164399 0.860511083 0.877184158 0.891849235 0.899256853 0.905556987 0.907558795 0.918353414 0.922148347 0.929327100 0.939255555 0.961644251 0.974589989 1.003098227 1.034698819 1.041770749 1.083289285 1.090025089 1.294969654</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="-4.59378046" y3="-2.03081496" z3="1.72088315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67807483" y3="-0.99553532" z3="2.09694592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.10911621" y3="-2.06599181" z3="0.7442255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.52223651" y3="-2.23799992" z3="1.54586139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.19760416" y3="-3.04299041" z3="2.69406507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.19048345" y3="-4.04379287" z3="2.22660523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.26136827" y3="-2.79678214" z3="2.87026349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.47519378" y3="-3.1398233" z3="4.04055943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.42429912" y3="-3.45011842" z3="3.87948394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.94640679" y3="-3.92872152" z3="4.6498712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.4981027" y3="-1.83499309" z3="4.84799325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.54702365" y3="-1.48573327" z3="4.92056576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.91560061" y3="-1.04453254" z3="4.34623517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.99225079" y3="-2.02620153" z3="6.25302335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21193252" y3="-1.63698727" z3="8.0151662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.84585802" y3="-2.65645579" z3="7.79117081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.83386598" y3="-1.74649021" z3="8.92189446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.01574459" y3="-0.73362693" z3="8.32539761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51412069" y3="-1.1282358" z3="9.22871435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37530817" y3="0.27358229" z3="8.59710955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01828408" y3="-0.61950086" z3="7.20356977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.44817213" y3="-0.18036778" z3="6.30339843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.34216308" y3="-1.63584416" z3="6.91250155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.25061148" y3="0.21227614" z3="7.57585378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96522103" y3="0.17478952" z3="6.73561441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.76342055" y3="-0.26379672" z3="8.43471529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94617412" y3="1.67329289" z3="7.91129558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.34532016" y3="1.76794253" z3="8.83418334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.87546391" y3="2.24480156" z3="8.06199671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.38188963" y3="2.15451366" z3="7.09491586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.57858198" y3="-2.93592219" z3="6.96154237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.89243095" y3="-2.38988896" z3="7.89893326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.07484456" y3="-1.16674616" z3="6.85812066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.66198466" y3="-0.39053997" z3="6.20605815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.19095595" y3="3.22992871" z3="8.40431313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.07334448" y3="3.67485983" z3="8.89469212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76731543" y3="3.98586288" z3="7.72171657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.4399752" y3="3.02736599" z3="9.18670638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55352173" y3="1.94991137" z3="7.65586203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.28371353" y3="2.17935576" z3="6.85726942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.65312553" y3="1.56571657" z3="7.14800637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1302574" y3="0.87754275" z3="8.57500683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97331899" y3="1.31072218" z3="9.15023939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39936165" y3="0.54819311" z3="9.33270862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73237714" y3="-0.33920592" z3="7.9066314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09313005" y3="-1.31402505" z3="8.63824004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35124938" y3="-0.0896556" z3="7.01522554">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5938,-2.0308,1.7209;-4.6781,-.9955,2.0969;-5.1091,-2.066,.7442;-3.5222,-2.238,1.5459;-5.1976,-3.043,2.6941;-5.1905,-4.0438,2.2266;-6.2614,-2.7968,2.8703;-4.4752,-3.1398,4.0406;-3.4243,-3.4501,3.8795;-4.9464,-3.9287,4.6499;-4.4981,-1.835,4.848;-5.547,-1.4857,4.9206;-3.9156,-1.0445,4.3462;-3.9923,-2.0262,6.253;-2.2119,-1.637,8.0152;-1.8459,-2.6565,7.7912;-2.8339,-1.7465,8.9219;-1.0157,-.7336,8.3254;-.5141,-1.1282,9.2287;-1.3753,.2736,8.5971;.0183,-.6195,7.2036;-.4482,-.1804,6.3034;.3422,-1.6358,6.9125;1.2506,.2123,7.5759;1.9652,.1748,6.7356;1.7634,-.2638,8.4347;.9462,1.6733,7.9113;.3453,1.7679,8.8342;1.8755,2.2448,8.062;.3819,2.1545,7.0949;-4.5786,-2.9359,6.9615;-4.8924,-2.3899,7.8989;-3.0748,-1.1667,6.8581;-2.662,-.3905,6.2061;-3.191,3.2299,8.4043;-4.0733,3.6749,8.8947;-2.7673,3.9859,7.7217;-2.44,3.0274,9.1867;-3.5535,1.9499,7.6559;-4.2837,2.1794,6.8573;-2.6531,1.5657,7.148;-4.1303,.8775,8.575;-4.9733,1.3107,9.1502;-3.3994,.5482,9.3327;-4.7324,-.3392,7.9066;-5.0931,-1.314,8.6382;-5.3512,-.0897,7.0152;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263173825005</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">0.003991729074 0.000903965501 0.033041170561 0.008422375655</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">-0.116793143 -0.001877773 0.000169368 0.000469406 0.000940501 0.002253866 0.002819702 0.002896417 0.004059834 0.004299095 0.005042758 0.005617627 0.006330137 0.006937094 0.007849244 0.008735407 0.008983087 0.009441196 0.011550991 0.013026473 0.014613470 0.018265647 0.019179572 0.020525894 0.022983627 0.025344673 0.026011516 0.028333748 0.030239560 0.038548410 0.039225737 0.040020381 0.043012618 0.046452507 0.047496586 0.050580412 0.051217801 0.051951467 0.052651113 0.053793182 0.054465626 0.057421232 0.058172519 0.059401141 0.063551312 0.065026667 0.065411657 0.066951829 0.072013662 0.074999935 0.077516767 0.078529992 0.082661516 0.083553717 0.085328484 0.087290740 0.093283365 0.094682806 0.097112724 0.105855142 0.108462186 0.111468269 0.113542090 0.115250201 0.116324875 0.118323081 0.123782144 0.128149036 0.131802210 0.135717345 0.140876712 0.144242908 0.147794827 0.148981228 0.154984744 0.156555382 0.177057890 0.182133239 0.187268678 0.190191204 0.199950866 0.203622218 0.208222527 0.211140813 0.217369160 0.228999436 0.232960003 0.249530907 0.262204387 0.267144056 0.287088941 0.300076816 0.306307789 0.338786095 0.370563743 0.393185256 0.404023228 0.458804166 0.509545467 0.554548071 0.571575789 0.610022916 0.626532756 0.654330059 0.696262962 0.757659791 0.772041074 0.775291254 0.779319838 0.790537531 0.792896894 0.795620514 0.808318347 0.824753207 0.827534613 0.847941432 0.850892485 0.862051664 0.877223356 0.892019488 0.899800758 0.905770229 0.907920125 0.918369850 0.922177697 0.929329392 0.939324692 0.961779241 0.974663363 1.003146481 1.034722728 1.041891590 1.083289989 1.090180042 1.295006494</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="-4.58667345" y3="-2.02826139" z3="1.72266647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68219164" y3="-0.99493935" z3="2.09991055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.09114223" y3="-2.06754995" z3="0.74435752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.51221124" y3="-2.22552497" z3="1.5526253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.18132917" y3="-3.04659495" z3="2.69166353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.16381413" y3="-4.04677541" z3="2.22229972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.24825544" y3="-2.81035034" z3="2.86511435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.46569092" y3="-3.13649351" z3="4.04047228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.41343585" y3="-3.43389437" z3="3.88170377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.93103548" y3="-3.92873233" z3="4.65119272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50372751" y3="-1.83396218" z3="4.84919675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.556292" y3="-1.49412978" z3="4.92082422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.92790659" y3="-1.03826808" z3="4.35031421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.9992562" y3="-2.02361685" z3="6.25539547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.21793319" y3="-1.63733886" z3="8.01704035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.85119714" y3="-2.65740867" z3="7.79130325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8407884" y3="-1.74755238" z3="8.92426052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02068654" y3="-0.73304808" z3="8.32542824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.51935897" y3="-1.12245052" z3="9.23061759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38035568" y3="0.27613889" z3="8.59040554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01285986" y3="-0.62900837" z3="7.20423101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45206964" y3="-0.19288336" z3="6.29740377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33845502" y3="-1.64770145" z3="6.92063452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24331543" y3="0.2068254" z3="7.57033667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.96115338" y3="0.16432668" z3="6.73041666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.755936" y3="-0.25691562" z3="8.43408319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93806332" y3="1.67027038" z3="7.88873065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.33398138" y3="1.77747193" z3="8.80493802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.86841088" y3="2.24776002" z3="8.04453905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3792837" y3="2.15034348" z3="7.06187469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.58568139" y3="-2.93336079" z3="6.96445498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.89927701" y3="-2.38548421" z3="7.90159404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08020762" y3="-1.16624461" z3="6.86008816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.66685754" y3="-0.39031104" z3="6.2079464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17878258" y3="3.22581107" z3="8.41543127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.06124304" y3="3.67373375" z3="8.90927251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75293243" y3="3.98199453" z3="7.73444667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.42640049" y3="3.01688788" z3="9.19902398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55364048" y3="1.95218142" z3="7.6621328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.28755323" y3="2.19173942" z3="6.87034786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.65901431" y3="1.56546098" z3="7.14591332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13097351" y3="0.87871637" z3="8.57962687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97103276" y3="1.31258277" z3="9.157696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.39945923" y3="0.54580709" z3="9.33478825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.73670983" y3="-0.33512934" z3="7.90997034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.09920566" y3="-1.31110851" z3="8.63998428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.3546205" y3="-0.08367549" z3="7.01865352">
                           <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 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5867,-2.0283,1.7227;-4.6822,-.9949,2.0999;-5.0911,-2.0675,.7444;-3.5122,-2.2255,1.5526;-5.1813,-3.0466,2.6917;-5.1638,-4.0468,2.2223;-6.2483,-2.8104,2.8651;-4.4657,-3.1365,4.0405;-3.4134,-3.4339,3.8817;-4.931,-3.9287,4.6512;-4.5037,-1.834,4.8492;-5.5563,-1.4941,4.9208;-3.9279,-1.0383,4.3503;-3.9993,-2.0236,6.2554;-2.2179,-1.6373,8.017;-1.8512,-2.6574,7.7913;-2.8408,-1.7476,8.9243;-1.0207,-.733,8.3254;-.5194,-1.1225,9.2306;-1.3804,.2761,8.5904;.0129,-.629,7.2042;-.4521,-.1929,6.2974;.3385,-1.6477,6.9206;1.2433,.2068,7.5703;1.9612,.1643,6.7304;1.7559,-.2569,8.4341;.9381,1.6703,7.8887;.334,1.7775,8.8049;1.8684,2.2478,8.0445;.3793,2.1503,7.0619;-4.5857,-2.9334,6.9645;-4.8993,-2.3855,7.9016;-3.0802,-1.1662,6.8601;-2.6669,-.3903,6.2079;-3.1788,3.2258,8.4154;-4.0612,3.6737,8.9093;-2.7529,3.982,7.7344;-2.4264,3.0169,9.199;-3.5536,1.9522,7.6621;-4.2876,2.1917,6.8703;-2.659,1.5655,7.1459;-4.131,.8787,8.5796;-4.971,1.3126,9.1577;-3.3995,.5458,9.3348;-4.7367,-.3351,7.91;-5.0992,-1.3111,8.64;-5.3546,-.0837,7.0187;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263217609121</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">0.003117224735 0.000820527355 0.036724084371 0.008421816589</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">-0.116793981 -0.001665022 0.000180089 0.000472067 0.000954747 0.002293882 0.002832493 0.002915630 0.004065307 0.004331921 0.005140588 0.005648680 0.006358575 0.007034335 0.007852850 0.008737767 0.008986878 0.009504496 0.011553537 0.013025275 0.014614805 0.018365044 0.019257226 0.020682661 0.022996537 0.025354544 0.026034263 0.028379903 0.030405053 0.038647157 0.039261607 0.040104811 0.043013584 0.046452634 0.047506967 0.050639663 0.051220323 0.051972406 0.052651490 0.053807636 0.054477881 0.057428506 0.058189290 0.059408189 0.063552709 0.065027219 0.065463172 0.066956588 0.072021587 0.075001860 0.077516395 0.078534405 0.082668227 0.083551629 0.085371275 0.087292759 0.093311014 0.094733389 0.097111818 0.106013945 0.108587716 0.111603659 0.113546243 0.115383237 0.116325180 0.118325015 0.123795102 0.128216526 0.131817832 0.135833585 0.140938817 0.144294878 0.147794791 0.149147703 0.155000711 0.156664436 0.177060616 0.182134003 0.187391854 0.190212373 0.200054450 0.203812708 0.208591993 0.211174173 0.217379298 0.229101774 0.233099906 0.249586742 0.262211085 0.267169186 0.287165178 0.300112327 0.306358791 0.338795163 0.370568020 0.393231915 0.404670044 0.458951008 0.509714203 0.554834930 0.571586085 0.610078319 0.626606238 0.654619722 0.696588289 0.757805871 0.772043609 0.775576303 0.779323557 0.790539573 0.792934645 0.795756613 0.808785834 0.824877595 0.828069115 0.848039936 0.851297184 0.862577288 0.877235724 0.892078392 0.900138564 0.905894170 0.908152789 0.918382790 0.922178838 0.929337305 0.939328349 0.961991502 0.975348736 1.003149825 1.034836655 1.042064146 1.083298861 1.090218057 1.295077791</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="-4.57419209" y3="-2.02421513" z3="1.72194338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67999845" y3="-0.99282346" z3="2.10067375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.08322338" y3="-2.06895261" z3="0.74131933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.49886533" y3="-2.21033464" z3="1.55218079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16821721" y3="-3.04823196" z3="2.68984519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.14018857" y3="-4.04771292" z3="2.22030998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.23827306" y3="-2.81984754" z3="2.85979821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.45507025" y3="-3.13482271" z3="4.04171354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.39762849" y3="-3.42695011" z3="3.88782697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.9175218" y3="-3.93311559" z3="4.64519938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.50599624" y3="-1.83226934" z3="4.85170158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.56195938" y3="-1.50076915" z3="4.92003837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.93476067" y3="-1.03119773" z3="4.35557906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.00497752" y3="-2.0209133" z3="6.25834266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22386339" y3="-1.63511739" z3="8.02093307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.86297555" y3="-2.65649023" z3="7.79951672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.84228399" y3="-1.73903964" z3="8.92929505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0240382" y3="-0.73491059" z3="8.32499167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5258973" y3="-1.1228277" z3="9.23362526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.37971668" y3="0.2764442" z3="8.58622699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.01175887" y3="-0.63710658" z3="7.20344313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45367289" y3="-0.21305107" z3="6.29394965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33902537" y3="-1.65765154" z3="6.92982691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.24087605" y3="0.20378979" z3="7.56245413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.95937169" y3="0.15256147" z3="6.72454015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.75214263" y3="-0.25064442" z3="8.43178211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93209268" y3="1.67054642" z3="7.86582067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.32662133" y3="1.78412905" z3="8.78286204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.85895584" y3="2.24828356" z3="8.00781496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.37068025" y3="2.13640091" z3="7.03647986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.59333271" y3="-2.92994774" z3="6.96630803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.90723179" y3="-2.383285" z3="7.90343633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.08640585" y3="-1.16330976" z3="6.86445745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67181496" y3="-0.38761501" z3="6.21265802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17262674" y3="3.22376336" z3="8.42708783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.04368371" y3="3.67288946" z3="8.93348619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74896934" y3="3.98194161" z3="7.74704112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.41402084" y3="3.00439514" z3="9.19806541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55811091" y3="1.95587992" z3="7.66929831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.29467947" y3="2.20062792" z3="6.87964636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.66466654" y3="1.56816863" z3="7.14821309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13512826" y3="0.88065861" z3="8.58469935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97496382" y3="1.31318105" z3="9.16510088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40246593" y3="0.54622556" z3="9.33843313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74183757" y3="-0.33212961" z3="7.91294065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.10665504" y3="-1.30675008" z3="8.64274695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.35909483" y3="-0.07851687" z3="7.02169817">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5742,-2.0242,1.7219;-4.68,-.9928,2.1007;-5.0832,-2.069,.7413;-3.4989,-2.2103,1.5522;-5.1682,-3.0482,2.6898;-5.1402,-4.0477,2.2203;-6.2383,-2.8198,2.8598;-4.4551,-3.1348,4.0417;-3.3976,-3.427,3.8878;-4.9175,-3.9331,4.6452;-4.506,-1.8323,4.8517;-5.562,-1.5008,4.92;-3.9348,-1.0312,4.3556;-4.005,-2.0209,6.2583;-2.2239,-1.6351,8.0209;-1.863,-2.6565,7.7995;-2.8423,-1.739,8.9293;-1.024,-.7349,8.325;-.5259,-1.1228,9.2336;-1.3797,.2764,8.5862;.0118,-.6371,7.2034;-.4537,-.2131,6.2939;.339,-1.6577,6.9298;1.2409,.2038,7.5625;1.9594,.1526,6.7245;1.7521,-.2506,8.4318;.9321,1.6705,7.8658;.3266,1.7841,8.7829;1.859,2.2483,8.0078;.3707,2.1364,7.0365;-4.5933,-2.9299,6.9663;-4.9072,-2.3833,7.9034;-3.0864,-1.1633,6.8645;-2.6718,-.3876,6.2127;-3.1726,3.2238,8.4271;-4.0437,3.6729,8.9335;-2.749,3.9819,7.747;-2.414,3.0044,9.1981;-3.5581,1.9559,7.6693;-4.2947,2.2006,6.8796;-2.6647,1.5682,7.1482;-4.1351,.8807,8.5847;-4.975,1.3132,9.1651;-3.4025,.5462,9.3384;-4.7418,-.3321,7.9129;-5.1067,-1.3068,8.6427;-5.3591,-.0785,7.0217;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263253579552</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">0.004027883964 0.000795577618 0.029321945623 0.008422549525</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">-0.116794416 -0.001717002 0.000182169 0.000479081 0.000981118 0.002388394 0.002846463 0.002915410 0.004087432 0.004338756 0.005193577 0.005654218 0.006359169 0.007069553 0.007858461 0.008736770 0.008995143 0.009559965 0.011557825 0.013039392 0.014612683 0.018425465 0.019348744 0.020934407 0.023013052 0.025355985 0.026086754 0.028451668 0.030643034 0.038796025 0.039355872 0.040209897 0.043023173 0.046457846 0.047526568 0.050701627 0.051225165 0.052121002 0.052661691 0.053848696 0.054498095 0.057429671 0.058203600 0.059422275 0.063554071 0.065048685 0.065487621 0.066966301 0.072025186 0.075004960 0.077517359 0.078544381 0.082669971 0.083552355 0.085393434 0.087301521 0.093311060 0.094729974 0.097111972 0.106138260 0.108743322 0.111766004 0.113547386 0.115552011 0.116327745 0.118325435 0.123851192 0.128255485 0.131834567 0.135879877 0.141068119 0.144307017 0.147805626 0.149309971 0.154999659 0.156930262 0.177061263 0.182146184 0.187490523 0.190230879 0.200058109 0.204000817 0.208899240 0.211221131 0.217558427 0.229126725 0.233165646 0.249605460 0.262216817 0.267290204 0.287304122 0.300119077 0.306359448 0.338819158 0.370618334 0.393235895 0.405238144 0.458991648 0.509896432 0.555212667 0.571597827 0.610281958 0.626610916 0.654892693 0.696732276 0.757891132 0.772072523 0.775668826 0.779396981 0.790547577 0.792945448 0.795813202 0.808994485 0.824951960 0.828763194 0.848207187 0.851479852 0.862716857 0.877362094 0.892098038 0.900563774 0.905939686 0.908182649 0.918503498 0.922186515 0.929338823 0.939329335 0.962121373 0.976639936 1.003166061 1.034951363 1.042271596 1.083322836 1.090230894 1.295143934</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>
                        <atom elementType="C" id="a1" x3="-4.56741795" y3="-2.01894053" z3="1.72703125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68426937" y3="-0.98679863" z3="2.10463327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.06170337" y3="-2.06172618" z3="0.74375042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.48727336" y3="-2.19839166" z3="1.56847499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15289836" y3="-3.05101086" z3="2.68650428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.11317903" y3="-4.0491533" z3="2.2148554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.22407377" y3="-2.83505572" z3="2.84981749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.44633859" y3="-3.13353691" z3="4.04124309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.38761562" y3="-3.41243898" z3="3.89146688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.90351954" y3="-3.93593102" z3="4.64519749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51342306" y3="-1.8339675" z3="4.85391546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.57153809" y3="-1.51429448" z3="4.91992545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.94686705" y3="-1.02692194" z3="4.36026193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01184952" y3="-2.02022676" z3="6.26142009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.22977109" y3="-1.63466752" z3="8.02288337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.86848946" y3="-2.65725535" z3="7.80088116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85288627" y3="-1.73896307" z3="8.93145718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.02785081" y3="-0.73506943" z3="8.32466032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.52954248" y3="-1.11913133" z3="9.233896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3817596" y3="0.27835983" z3="8.57961667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00717575" y3="-0.64638947" z3="7.2028504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.45802949" y3="-0.22894468" z3="6.28889081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33624602" y3="-1.66867549" z3="6.93727057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23469551" y3="0.19991769" z3="7.55565277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.954652" y3="0.1408717" z3="6.71967322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.74532453" y3="-0.24546386" z3="8.43042062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.925136" y3="1.66909134" z3="7.84385634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.31926539" y3="1.79347904" z3="8.75728964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.85389246" y3="2.25039012" z3="7.98897728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.36693792" y3="2.13043262" z3="7.00715791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.60039589" y3="-2.92776861" z3="6.971057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.91308526" y3="-2.37861187" z3="7.90725711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09179658" y3="-1.16344536" z3="6.86540102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.67724732" y3="-0.38855993" z3="6.21294992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16170696" y3="3.22086606" z3="8.43589063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.03152591" y3="3.6701733" z3="8.94948931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74009831" y3="3.98165804" z3="7.75736019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.39895386" y3="2.99599256" z3="9.20366287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.55887496" y3="1.95894018" z3="7.6742595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.30048702" y3="2.21374508" z3="6.89508466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67609415" y3="1.56866125" z3="7.1424324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13550047" y3="0.88230882" z3="8.58852613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97306616" y3="1.3152838" z3="9.17129981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40216458" y3="0.54517428" z3="9.34028224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.74572549" y3="-0.32794404" z3="7.91619253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11109173" y3="-1.30345659" z3="8.64517012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36269907" y3="-0.07326733" z3="7.02510462">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5674,-2.0189,1.727;-4.6843,-.9868,2.1046;-5.0617,-2.0617,.7438;-3.4873,-2.1984,1.5685;-5.1529,-3.051,2.6865;-5.1132,-4.0492,2.2149;-6.2241,-2.8351,2.8498;-4.4463,-3.1335,4.0412;-3.3876,-3.4124,3.8915;-4.9035,-3.9359,4.6452;-4.5134,-1.834,4.8539;-5.5715,-1.5143,4.9199;-3.9469,-1.0269,4.3603;-4.0118,-2.0202,6.2614;-2.2298,-1.6347,8.0229;-1.8685,-2.6573,7.8009;-2.8529,-1.739,8.9315;-1.0279,-.7351,8.3247;-.5295,-1.1191,9.2339;-1.3818,.2784,8.5796;.0072,-.6464,7.2029;-.458,-.2289,6.2889;.3362,-1.6687,6.9373;1.2347,.1999,7.5557;1.9547,.1409,6.7197;1.7453,-.2455,8.4304;.9251,1.6691,7.8439;.3193,1.7935,8.7573;1.8539,2.2504,7.989;.3669,2.1304,7.0072;-4.6004,-2.9278,6.9711;-4.9131,-2.3786,7.9073;-3.0918,-1.1634,6.8654;-2.6772,-.3886,6.2129;-3.1617,3.2209,8.4359;-4.0315,3.6702,8.9495;-2.7401,3.9817,7.7574;-2.399,2.996,9.2037;-3.5589,1.9589,7.6743;-4.3005,2.2137,6.8951;-2.6761,1.5687,7.1424;-4.1355,.8823,8.5885;-4.9731,1.3153,9.1713;-3.4022,.5452,9.3403;-4.7457,-.3279,7.9162;-5.1111,-1.3035,8.6452;-5.3627,-.0733,7.0251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263289163751</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">0.004941315165 0.000777237792 0.031910299854 0.008422122498</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">-0.116794917 -0.001627146 0.000182179 0.000480014 0.000996126 0.002433137 0.002847576 0.002948978 0.004110503 0.004337979 0.005212012 0.005658196 0.006374512 0.007070592 0.007865304 0.008735953 0.009004043 0.009584635 0.011566707 0.013095241 0.014613455 0.018430802 0.019400576 0.021158609 0.023018844 0.025368182 0.026147854 0.028534680 0.030800608 0.038918629 0.039530658 0.040298636 0.043048792 0.046505034 0.047534949 0.050776038 0.051227148 0.052340427 0.052691580 0.053878391 0.054564184 0.057431206 0.058214107 0.059433497 0.063555217 0.065161311 0.065507806 0.066994191 0.072031933 0.075006117 0.077521323 0.078553012 0.082672943 0.083555138 0.085409622 0.087305507 0.093402246 0.094790654 0.097112144 0.106204408 0.108901406 0.111893284 0.113549816 0.115683281 0.116328006 0.118334450 0.123989645 0.128275210 0.131855129 0.135885270 0.141145556 0.144309263 0.147834662 0.149382284 0.155011443 0.157284925 0.177061177 0.182158059 0.187580153 0.190234826 0.200062144 0.204177967 0.209147098 0.211306166 0.217818754 0.229151837 0.233178447 0.249615062 0.262219408 0.267489485 0.287427402 0.300123710 0.306365062 0.338827321 0.370721988 0.393236463 0.405684269 0.459001255 0.510075966 0.555464497 0.571607030 0.610511539 0.626613150 0.655289352 0.696735809 0.757950237 0.772138513 0.775669329 0.779506481 0.790550413 0.792951200 0.795820786 0.809159611 0.824956706 0.829186972 0.848281273 0.851534992 0.862737866 0.877455337 0.892112378 0.900976003 0.906000164 0.908186561 0.918715885 0.922212678 0.929340808 0.939339934 0.962197574 0.978681713 1.003255278 1.035039794 1.042410804 1.083345214 1.090429025 1.295175066</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="-4.55296141" y3="-2.01455373" z3="1.72621255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68173962" y3="-0.98806294" z3="2.10822249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.05193986" y3="-2.06658651" z3="0.74130056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.47342973" y3="-2.17939689" z3="1.56489688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.13630418" y3="-3.05238999" z3="2.68588193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.08666175" y3="-4.05027955" z3="2.21310511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.2130188" y3="-2.8427267" z3="2.84818738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.4350137" y3="-3.12952173" z3="4.04368921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.37121789" y3="-3.40126885" z3="3.89768688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.88787198" y3="-3.93762025" z3="4.64146908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.51697221" y3="-1.83099753" z3="4.85678807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.57976155" y3="-1.52005044" z3="4.92008404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.95864707" y3="-1.01825433" z3="4.36721441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.01971109" y3="-2.017198" z3="6.26491024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.23584333" y3="-1.6351484" z3="8.02526874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.87750146" y3="-2.65827444" z3="7.80396271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85270099" y3="-1.73604344" z3="8.93537421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03291963" y3="-0.73566851" z3="8.32313605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.53580215" y3="-1.11509449" z3="9.235202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38709985" y3="0.27945092" z3="8.57368257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00352214" y3="-0.65370069" z3="7.20169187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46171727" y3="-0.24419228" z3="6.28428855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33277005" y3="-1.67786633" z3="6.9453027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.23029562" y3="0.19585594" z3="7.54901302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.95214499" y3="0.12958464" z3="6.71455378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.73921009" y3="-0.24096093" z3="8.42948169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91886126" y3="1.66800924" z3="7.82104504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.30918449" y3="1.80005105" z3="8.73231028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.84499407" y3="2.2504974" z3="7.95706698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.36103016" y3="2.1160498" z3="6.9792664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.60972879" y3="-2.92485178" z3="6.97350201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.92182777" y3="-2.3764632" z3="7.9103694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.09860453" y3="-1.16189912" z3="6.87000237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.68305203" y3="-0.38717695" z3="6.21746307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15451943" y3="3.21817202" z3="8.44588726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.01640536" y3="3.67059536" z3="8.96698736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73225876" y3="3.97862635" z3="7.76747742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.38824206" y3="2.98522818" z3="9.20699235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.56189864" y3="1.96131578" z3="7.68101867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.30638644" y3="2.22138186" z3="6.90433809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.67961753" y3="1.57019487" z3="7.14407069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13744847" y3="0.88342877" z3="8.59413893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97242818" y3="1.31611911" z3="9.18059353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40212974" y3="0.54369353" z3="9.34258295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.75056266" y3="-0.32503417" z3="7.92066052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.11855785" y3="-1.2997399" z3="8.64910524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.36699309" y3="-0.06789543" z3="7.02986656">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.553,-2.0146,1.7262;-4.6817,-.9881,2.1082;-5.0519,-2.0666,.7413;-3.4734,-2.1794,1.5649;-5.1363,-3.0524,2.6859;-5.0867,-4.0503,2.2131;-6.213,-2.8427,2.8482;-4.435,-3.1295,4.0437;-3.3712,-3.4013,3.8977;-4.8879,-3.9376,4.6415;-4.517,-1.831,4.8568;-5.5798,-1.5201,4.9201;-3.9586,-1.0183,4.3672;-4.0197,-2.0172,6.2649;-2.2358,-1.6351,8.0253;-1.8775,-2.6583,7.804;-2.8527,-1.736,8.9354;-1.0329,-.7357,8.3231;-.5358,-1.1151,9.2352;-1.3871,.2795,8.5737;.0035,-.6537,7.2017;-.4617,-.2442,6.2843;.3328,-1.6779,6.9453;1.2303,.1959,7.549;1.9521,.1296,6.7146;1.7392,-.241,8.4295;.9189,1.668,7.821;.3092,1.8001,8.7323;1.845,2.2505,7.9571;.361,2.116,6.9793;-4.6097,-2.9249,6.9735;-4.9218,-2.3765,7.9104;-3.0986,-1.1619,6.87;-2.6831,-.3872,6.2175;-3.1545,3.2182,8.4459;-4.0164,3.6706,8.967;-2.7323,3.9786,7.7675;-2.3882,2.9852,9.207;-3.5619,1.9613,7.681;-4.3064,2.2214,6.9043;-2.6796,1.5702,7.1441;-4.1374,.8834,8.5941;-4.9724,1.3161,9.1806;-3.4021,.5437,9.3426;-4.7506,-.325,7.9207;-5.1186,-1.2997,8.6491;-5.367,-.0679,7.0299;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263323213555</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">0.004798389929 0.000763916864 0.028835069181 0.008421754292</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">-0.116795377 -0.001510487 0.000185348 0.000488506 0.000998992 0.002438140 0.002852775 0.002987248 0.004123722 0.004336672 0.005215179 0.005672734 0.006420473 0.007155000 0.007869219 0.008736352 0.009005907 0.009594219 0.011576274 0.013163393 0.014617524 0.018428172 0.019418962 0.021292858 0.023019492 0.025377580 0.026185308 0.028618622 0.030830550 0.039000483 0.039773842 0.040341273 0.043071784 0.046617195 0.047534738 0.050857102 0.051228558 0.052444959 0.052731256 0.053880149 0.054619134 0.057434114 0.058219715 0.059437921 0.063556173 0.065292426 0.065585772 0.067018252 0.072049550 0.075007572 0.077522891 0.078562851 0.082680898 0.083561504 0.085421451 0.087308049 0.093579957 0.094952194 0.097112561 0.106234953 0.108984718 0.111952541 0.113550675 0.115789149 0.116329024 0.118348429 0.124226308 0.128298737 0.131901101 0.135893009 0.141207403 0.144312398 0.147903378 0.149390941 0.155040222 0.157729870 0.177070712 0.182174307 0.187594970 0.190234324 0.200082410 0.204261107 0.209270646 0.211435418 0.218045317 0.229154374 0.233194775 0.249666172 0.262234133 0.267737916 0.287610356 0.300137954 0.306379841 0.338834678 0.370811445 0.393282307 0.406055730 0.459006251 0.510242157 0.555530193 0.571608220 0.610663019 0.626627533 0.655739430 0.696840887 0.758013090 0.772198934 0.775705670 0.779581402 0.790555294 0.792951552 0.795848125 0.809265165 0.824966836 0.829234248 0.848305394 0.851535070 0.862746927 0.877497496 0.892117215 0.901437876 0.906050432 0.908296882 0.919136368 0.922219837 0.929355628 0.939340588 0.962208108 0.980664903 1.003383090 1.035055791 1.042461040 1.083359091 1.090849899 1.295188619</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="-4.54695677" y3="-2.00931969" z3="1.73007633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68592371" y3="-0.97976961" z3="2.10952469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.0318198" y3="-2.05928967" z3="0.74211344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.46207984" y3="-2.16799311" z3="1.57942402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.12248721" y3="-3.05454566" z3="2.68195004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.05914587" y3="-4.04941375" z3="2.20788353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.19788419" y3="-2.86017348" z3="2.83590499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.42607797" y3="-3.12848739" z3="4.04294667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.36084273" y3="-3.38778688" z3="3.90216591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.8745572" y3="-3.94131581" z3="4.63943004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52349548" y3="-1.83158443" z3="4.85959719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.58790486" y3="-1.53286691" z3="4.92085329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.96797736" y3="-1.01282301" z3="4.37114857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0255128" y3="-2.01529219" z3="6.26815767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24140101" y3="-1.63239366" z3="8.02902635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.88680927" y3="-2.65708313" z3="7.81077823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86072813" y3="-1.72983184" z3="8.93961213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.03523313" y3="-0.7374933" z3="8.32371415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54018077" y3="-1.116354" z3="9.23760305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38363392" y3="0.27970726" z3="8.56927398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.00098885" y3="-0.66323171" z3="7.20148354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46476087" y3="-0.26251743" z3="6.28126527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.33285332" y3="-1.6888237" z3="6.95193505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22589674" y3="0.19122103" z3="7.54081186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94882874" y3="0.11669831" z3="6.70856107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.73446858" y3="-0.23466164" z3="8.42539428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.91274764" y3="1.66529175" z3="7.79841215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.30224352" y3="1.80678368" z3="8.70670663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83935477" y3="2.25037819" z3="7.93414187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.35737757" y3="2.10879407" z3="6.95043133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.61615414" y3="-2.92171719" z3="6.97745412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.92790319" y3="-2.37220104" z3="7.91380349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.10400408" y3="-1.16002535" z3="6.87235858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.68792715" y3="-0.38593998" z3="6.2198085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14691653" y3="3.21598961" z3="8.45409684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-4.00285001" y3="3.66766724" z3="8.98607134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72924409" y3="3.97965593" z3="7.77643947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.37438581" y3="2.97627071" z3="9.20591907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.56532684" y3="1.96471147" z3="7.68670237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.31388099" y3="2.23181067" z3="6.91728697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.69063064" y3="1.57170848" z3="7.14172044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.13996572" y3="0.88544887" z3="8.59895958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97419478" y3="1.31719103" z3="9.18795988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40338986" y3="0.54407513" z3="9.34584622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7550094" y3="-0.32149879" z3="7.92422815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.12340155" y3="-1.29643101" z3="8.65232955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37164611" y3="-0.06320077" z3="7.03403994">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.547,-2.0093,1.7301;-4.6859,-.9798,2.1095;-5.0318,-2.0593,.7421;-3.4621,-2.168,1.5794;-5.1225,-3.0545,2.682;-5.0591,-4.0494,2.2079;-6.1979,-2.8602,2.8359;-4.4261,-3.1285,4.0429;-3.3608,-3.3878,3.9022;-4.8746,-3.9413,4.6394;-4.5235,-1.8316,4.8596;-5.5879,-1.5329,4.9209;-3.968,-1.0128,4.3711;-4.0255,-2.0153,6.2682;-2.2414,-1.6324,8.029;-1.8868,-2.6571,7.8108;-2.8607,-1.7298,8.9396;-1.0352,-.7375,8.3237;-.5402,-1.1164,9.2376;-1.3836,.2797,8.5693;.001,-.6632,7.2015;-.4648,-.2625,6.2813;.3329,-1.6888,6.9519;1.2259,.1912,7.5408;1.9488,.1167,6.7086;1.7345,-.2347,8.4254;.9127,1.6653,7.7984;.3022,1.8068,8.7067;1.8394,2.2504,7.9341;.3574,2.1088,6.9504;-4.6162,-2.9217,6.9775;-4.9279,-2.3722,7.9138;-3.104,-1.16,6.8724;-2.6879,-.3859,6.2198;-3.1469,3.216,8.4541;-4.0029,3.6677,8.9861;-2.7292,3.9797,7.7764;-2.3744,2.9763,9.2059;-3.5653,1.9647,7.6867;-4.3139,2.2318,6.9173;-2.6906,1.5717,7.1417;-4.14,.8854,8.599;-4.9742,1.3172,9.188;-3.4034,.5441,9.3458;-4.755,-.3215,7.9242;-5.1234,-1.2964,8.6523;-5.3716,-.0632,7.034;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263355347388</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">0.004970302463 0.000775229346 0.028799029836 0.008421990585</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">-0.116795647 -0.001493064 0.000185402 0.000488376 0.000999528 0.002440476 0.002869544 0.003000741 0.004122649 0.004336779 0.005214945 0.005690489 0.006453988 0.007308785 0.007877598 0.008742448 0.009010630 0.009598541 0.011577359 0.013223160 0.014620815 0.018439212 0.019422970 0.021348533 0.023023056 0.025379272 0.026197079 0.028678758 0.030829294 0.039038636 0.040015642 0.040347353 0.043081670 0.046765570 0.047549788 0.050980165 0.051242148 0.052459640 0.052741560 0.053884769 0.054642017 0.057436386 0.058228163 0.059440899 0.063557386 0.065334497 0.065686134 0.067040815 0.072101036 0.075009680 0.077524045 0.078565275 0.082691172 0.083580058 0.085482369 0.087310644 0.093713332 0.095140495 0.097117402 0.106251544 0.109015010 0.111961045 0.113557058 0.115830402 0.116329972 0.118361456 0.124469373 0.128339075 0.131987531 0.135931484 0.141225136 0.144326962 0.148011486 0.149400911 0.155080135 0.158162785 0.177096521 0.182191338 0.187596103 0.190240031 0.200108345 0.204310712 0.209322924 0.211647241 0.218149708 0.229159534 0.233205877 0.249755437 0.262264068 0.267976715 0.287720767 0.300160235 0.306381750 0.338865661 0.370851001 0.393349121 0.406335230 0.459034539 0.510390041 0.555529032 0.571645369 0.610689119 0.626640884 0.656178708 0.697242661 0.758045136 0.772206948 0.775789526 0.779595141 0.790611905 0.792957765 0.795899075 0.809365335 0.824997791 0.829249726 0.848307263 0.851541665 0.862766018 0.877497920 0.892134370 0.901701098 0.906148018 0.908506652 0.919644812 0.922224322 0.929389209 0.939340838 0.962211525 0.982619874 1.003575132 1.035065491 1.042461638 1.083364014 1.091215213 1.295198797</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="-4.53134355" y3="-2.00217014" z3="1.732832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6844149" y3="-0.97996473" z3="2.11635868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-5.01923822" y3="-2.05746164" z3="0.74238259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.44710509" y3="-2.14655611" z3="1.58467648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.10392276" y3="-3.05533679" z3="2.68115604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.03123305" y3="-4.05122047" z3="2.20537329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.1865858" y3="-2.86604083" z3="2.83328385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.41458155" y3="-3.12437689" z3="4.04556588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.34448087" y3="-3.3748739" z3="3.90942948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.8575354" y3="-3.94328569" z3="4.63626725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.52937833" y3="-1.83199961" z3="4.86282374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.59836808" y3="-1.54381645" z3="4.92081445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.98439929" y3="-1.00652112" z3="4.38005712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.03406646" y3="-2.01461182" z3="6.27221826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.24791404" y3="-1.63350352" z3="8.03058425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.8931615" y3="-2.65896624" z3="7.81124529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86615715" y3="-1.73004247" z3="8.942023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04043218" y3="-0.73739497" z3="8.32222921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54477293" y3="-1.11138745" z3="9.23695209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38992457" y3="0.28169846" z3="8.56380998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00407617" y3="-0.67074733" z3="7.19973723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.46960312" y3="-0.27558746" z3="6.27578046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32706706" y3="-1.69802214" z3="6.95910756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.22113759" y3="0.18680167" z3="7.53422252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94521833" y3="0.10465832" z3="6.70339303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.72770437" y3="-0.23327064" z3="8.42474425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90774408" y3="1.66378515" z3="7.775983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2945084" y3="1.8141146" z3="8.68152843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.83332638" y3="2.24963128" z3="7.90534284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.35339947" y3="2.09490876" z3="6.92302815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.62511285" y3="-2.9200419" z3="6.98244491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.93504783" y3="-2.36968631" z3="7.91868832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.11084802" y3="-1.16023424" z3="6.87518449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.69478204" y3="-0.38663149" z3="6.22175621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13969025" y3="3.21382884" z3="8.4620289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99285209" y3="3.66674983" z3="8.99890029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72130369" y3="3.97806863" z3="7.78526715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.36479945" y3="2.96907291" z3="9.21152687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.56708908" y3="1.967105" z3="7.69126267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.31961622" y3="2.24096725" z3="6.928382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.69736147" y3="1.57331475" z3="7.13846123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14012616" y3="0.88648587" z3="8.60291059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97072646" y3="1.31881263" z3="9.19566065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40152496" y3="0.54227916" z3="9.34616557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7592269" y3="-0.31819994" z3="7.92857037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1289286" y3="-1.29260826" z3="8.65655693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.37585863" y3="-0.0583853" z3="7.03863429">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5313,-2.0022,1.7328;-4.6844,-.98,2.1164;-5.0192,-2.0575,.7424;-3.4471,-2.1466,1.5847;-5.1039,-3.0553,2.6812;-5.0312,-4.0512,2.2054;-6.1866,-2.866,2.8333;-4.4146,-3.1244,4.0456;-3.3445,-3.3749,3.9094;-4.8575,-3.9433,4.6363;-4.5294,-1.832,4.8628;-5.5984,-1.5438,4.9208;-3.9844,-1.0065,4.3801;-4.0341,-2.0146,6.2722;-2.2479,-1.6335,8.0306;-1.8932,-2.659,7.8112;-2.8662,-1.73,8.942;-1.0404,-.7374,8.3222;-.5448,-1.1114,9.237;-1.3899,.2817,8.5638;-.0041,-.6707,7.1997;-.4696,-.2756,6.2758;.3271,-1.698,6.9591;1.2211,.1868,7.5342;1.9452,.1047,6.7034;1.7277,-.2333,8.4247;.9077,1.6638,7.776;.2945,1.8141,8.6815;1.8333,2.2496,7.9053;.3534,2.0949,6.923;-4.6251,-2.92,6.9824;-4.935,-2.3697,7.9187;-3.1108,-1.1602,6.8752;-2.6948,-.3866,6.2218;-3.1397,3.2138,8.462;-3.9929,3.6667,8.9989;-2.7213,3.9781,7.7853;-2.3648,2.9691,9.2115;-3.5671,1.9671,7.6913;-4.3196,2.241,6.9284;-2.6974,1.5733,7.1385;-4.1401,.8865,8.6029;-4.9707,1.3188,9.1957;-3.4015,.5423,9.3462;-4.7592,-.3182,7.9286;-5.1289,-1.2926,8.6566;-5.3759,-.0584,7.0386;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263382291340</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">0.004722573206 0.000810418964 0.029635071071 0.008423096591</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">-0.116796336 -0.001534604 0.000185954 0.000488808 0.001007889 0.002445859 0.002884298 0.003000182 0.004137348 0.004336631 0.005216994 0.005701150 0.006459361 0.007395232 0.007879123 0.008757762 0.009056471 0.009605878 0.011575745 0.013244256 0.014618727 0.018457848 0.019424267 0.021358864 0.023034993 0.025387551 0.026197091 0.028725255 0.030874045 0.039053039 0.040208512 0.040346354 0.043082424 0.046859191 0.047601962 0.051106893 0.051334947 0.052462471 0.052740222 0.053899032 0.054639807 0.057437609 0.058234730 0.059443770 0.063561477 0.065335756 0.065741313 0.067049703 0.072172054 0.075024326 0.077523755 0.078567407 0.082698285 0.083619416 0.085633766 0.087320012 0.093765413 0.095221272 0.097134460 0.106261806 0.109014852 0.111962837 0.113567954 0.115856400 0.116333349 0.118366597 0.124633776 0.128422043 0.132146837 0.135996647 0.141240060 0.144378588 0.148176315 0.149451868 0.155121665 0.158676636 0.177145451 0.182206343 0.187616462 0.190245321 0.200143575 0.204319439 0.209332137 0.211899600 0.218206914 0.229199187 0.233228894 0.249895138 0.262293442 0.268243926 0.287884961 0.300173734 0.306385323 0.338903293 0.370863725 0.393477042 0.406613422 0.459114485 0.510522337 0.555554662 0.571744496 0.610689762 0.626667967 0.656488011 0.697801827 0.758068892 0.772207023 0.775867139 0.779595820 0.790683703 0.792960426 0.795906062 0.809387552 0.825020806 0.829369241 0.848309395 0.851544566 0.862804722 0.877501064 0.892194083 0.901882964 0.906229725 0.908885859 0.920379757 0.922225461 0.929440155 0.939342783 0.962220732 0.984327899 1.003782698 1.035067871 1.042478771 1.083369835 1.091471188 1.295211347</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="-4.52449092" y3="-1.99810016" z3="1.73427862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68680891" y3="-0.97308404" z3="2.11676218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.99832966" y3="-2.05761707" z3="0.74208149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.43558061" y3="-2.13390325" z3="1.59071694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.08929581" y3="-3.05687955" z3="2.67893086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.00159798" y3="-4.0482242" z3="2.20228658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.16974039" y3="-2.88403652" z3="2.82328427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.40551903" y3="-3.12219874" z3="4.04632668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.33390545" y3="-3.3605638" z3="3.91479288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.84437143" y3="-3.945811" z3="4.63519842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.53529338" y3="-1.82884727" z3="4.86631346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.60622705" y3="-1.55256657" z3="4.9230889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.99354364" y3="-0.99787875" z3="4.3833649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04101485" y3="-2.01047009" z3="6.27579141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.253352" y3="-1.63180896" z3="8.03406969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.90424239" y3="-2.65859609" z3="7.81794267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8674105" y3="-1.72322819" z3="8.94714997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0434657" y3="-0.73959831" z3="8.32074719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.54923567" y3="-1.1111627" z3="9.23783713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38889495" y3="0.28104421" z3="8.55689846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.00707399" y3="-0.67981161" z3="7.19807503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47344776" y3="-0.29373766" z3="6.27197881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32581996" y3="-1.70852352" z3="6.96426184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21628156" y3="0.18159861" z3="7.52590541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.94274535" y3="0.09182602" z3="6.69806046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.72159879" y3="-0.22594525" z3="8.42077338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.90090759" y3="1.66033833" z3="7.75335369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28552791" y3="1.81856999" z3="8.65615247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82615555" y3="2.24874947" z3="7.88170323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34910557" y3="2.08607433" z3="6.89420294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.63321889" y3="-2.91609854" z3="6.98508184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.94303227" y3="-2.36609868" z3="7.92181749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1168697" y3="-1.15770404" z3="6.87940855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.69979179" y3="-0.38439045" z3="6.22627617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13347925" y3="3.2116517" z3="8.47036433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97785015" y3="3.66588927" z3="9.01717325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71844673" y3="3.97720993" z3="7.79342246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35314508" y3="2.95945673" z3="9.20980885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5710003" y3="1.9698566" z3="7.6982385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.32676691" y3="2.24832902" z3="6.93943847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.70458189" y3="1.57519292" z3="7.13976808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14223698" y3="0.887863" z3="8.60919137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97090408" y3="1.31904475" z3="9.20596823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40126951" y3="0.54127174" z3="9.3490664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76409768" y3="-0.31505479" z3="7.93330207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13547653" y3="-1.28958026" z3="8.66058173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38061652" y3="-0.05310925" z3="7.04411411">
                           <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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5245,-1.9981,1.7343;-4.6868,-.9731,2.1168;-4.9983,-2.0576,.7421;-3.4356,-2.1339,1.5907;-5.0893,-3.0569,2.6789;-5.0016,-4.0482,2.2023;-6.1697,-2.884,2.8233;-4.4055,-3.1222,4.0463;-3.3339,-3.3606,3.9148;-4.8444,-3.9458,4.6352;-4.5353,-1.8288,4.8663;-5.6062,-1.5526,4.9231;-3.9935,-.9979,4.3834;-4.041,-2.0105,6.2758;-2.2534,-1.6318,8.0341;-1.9042,-2.6586,7.8179;-2.8674,-1.7232,8.9471;-1.0435,-.7396,8.3207;-.5492,-1.1112,9.2378;-1.3889,.281,8.5569;-.0071,-.6798,7.1981;-.4734,-.2937,6.272;.3258,-1.7085,6.9643;1.2163,.1816,7.5259;1.9427,.0918,6.6981;1.7216,-.2259,8.4208;.9009,1.6603,7.7534;.2855,1.8186,8.6562;1.8262,2.2487,7.8817;.3491,2.0861,6.8942;-4.6332,-2.9161,6.9851;-4.943,-2.3661,7.9218;-3.1169,-1.1577,6.8794;-2.6998,-.3844,6.2263;-3.1335,3.2117,8.4704;-3.9779,3.6659,9.0172;-2.7184,3.9772,7.7934;-2.3531,2.9595,9.2098;-3.571,1.9699,7.6982;-4.3268,2.2483,6.9394;-2.7046,1.5752,7.1398;-4.1422,.8879,8.6092;-4.9709,1.319,9.206;-3.4013,.5413,9.3491;-4.7641,-.3151,7.9333;-5.1355,-1.2896,8.6606;-5.3806,-.0531,7.0441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263409347153</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">0.004753206092 0.000797440606 0.028150403994 0.008421533813</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">-0.116796719 -0.001543434 0.000193104 0.000500716 0.001014196 0.002445446 0.002885218 0.003010680 0.004163633 0.004339352 0.005218649 0.005710870 0.006460152 0.007407075 0.007879476 0.008762455 0.009169047 0.009612908 0.011585301 0.013251203 0.014620573 0.018484078 0.019425233 0.021360422 0.023055468 0.025407357 0.026201581 0.028746199 0.030936822 0.039052852 0.040279454 0.040370365 0.043086354 0.046879200 0.047666619 0.051146566 0.051549491 0.052536625 0.052752805 0.053912923 0.054657500 0.057452772 0.058242089 0.059446432 0.063577738 0.065341589 0.065743540 0.067055725 0.072243015 0.075058615 0.077524359 0.078568276 0.082700104 0.083676713 0.085925904 0.087349159 0.093771103 0.095224903 0.097166816 0.106267877 0.109019613 0.111977735 0.113589175 0.115866954 0.116346923 0.118367975 0.124702975 0.128524902 0.132349751 0.136049811 0.141240929 0.144455800 0.148367780 0.149545142 0.155162818 0.159215345 0.177199119 0.182218860 0.187646153 0.190251934 0.200186617 0.204326470 0.209335849 0.212213163 0.218229656 0.229208844 0.233238943 0.249977763 0.262305233 0.268491798 0.287964733 0.300177105 0.306395821 0.339004438 0.370864621 0.393550317 0.406862405 0.459216312 0.510624156 0.555600744 0.571951535 0.610719597 0.626681326 0.656677342 0.698474672 0.758082578 0.772220242 0.775898828 0.779611299 0.790737180 0.792964463 0.795916769 0.809387603 0.825027806 0.829510589 0.848314170 0.851548328 0.862866074 0.877528981 0.892350616 0.901937558 0.906324033 0.909319984 0.921105467 0.922231133 0.929508444 0.939342955 0.962224948 0.986098129 1.004077038 1.035081808 1.042551440 1.083377231 1.091541497 1.295226874</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="-4.51051964" y3="-1.99059279" z3="1.7384985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68823863" y3="-0.97205214" z3="2.12208364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.9866215" y3="-2.04994742" z3="0.74210991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.42166904" y3="-2.11397227" z3="1.60360661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.07128125" y3="-3.0581321" z3="2.67642828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.97413278" y3="-4.05078146" z3="2.19800443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.15832063" y3="-2.89172116" z3="2.81846995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.3933169" y3="-3.11750691" z3="4.04753848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.31744327" y3="-3.34566786" z3="3.9207852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.82546217" y3="-3.94706745" z3="4.63151237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54122363" y3="-1.83115769" z3="4.8691463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.61590987" y3="-1.5665029" z3="4.9220632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.009545" y3="-0.99271633" z3="4.39263032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.04770132" y3="-2.01051441" z3="6.27956683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.25973823" y3="-1.63047901" z3="8.03676752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.91103932" y3="-2.65847542" z3="7.82046217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.87803899" y3="-1.72134201" z3="8.95003006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.04676611" y3="-0.73985038" z3="8.32179704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55379526" y3="-1.10995557" z3="9.2400819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38886027" y3="0.28325473" z3="8.55449629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01071148" y3="-0.68833402" z3="7.19791458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.47730257" y3="-0.30797964" z3="6.26868027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.32252892" y3="-1.7185899" z3="6.97147986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.21269887" y3="0.17599835" z3="7.51791253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93878608" y3="0.0784424" z3="6.69052422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.7176646" y3="-0.22680849" z3="8.41682597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89780634" y3="1.6567947" z3="7.7303523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.28010254" y3="1.82471931" z3="8.62920795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.82285433" y3="2.24521411" z3="7.85355283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34819856" y3="2.07207534" z3="6.86651696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.63969001" y3="-2.91450008" z3="6.99059364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.94829156" y3="-2.36313927" z3="7.92657279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12318812" y3="-1.15674227" z3="6.8814716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.70639784" y3="-0.38386471" z3="6.22776684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12880548" y3="3.21072764" z3="8.47733078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97174059" y3="3.66395709" z3="9.02992488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.7154661" y3="3.9783052" z3="7.80118184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.34514504" y3="2.95503135" z3="9.21347182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.57412944" y3="1.97298765" z3="7.70269053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.33373919" y3="2.25760327" z3="6.9509049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.7141741" y3="1.57737433" z3="7.13669858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14392403" y3="0.88965908" z3="8.61323603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97080927" y3="1.3205153" z3="9.21287584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40141179" y3="0.54132158" z3="9.3510895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.76830134" y3="-0.31172132" z3="7.93720226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.13986205" y3="-1.28581066" z3="8.66465393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38541047" y3="-0.0487185" z3="7.04863962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5105,-1.9906,1.7385;-4.6882,-.9721,2.1221;-4.9866,-2.0499,.7421;-3.4217,-2.114,1.6036;-5.0713,-3.0581,2.6764;-4.9741,-4.0508,2.198;-6.1583,-2.8917,2.8185;-4.3933,-3.1175,4.0475;-3.3174,-3.3457,3.9208;-4.8255,-3.9471,4.6315;-4.5412,-1.8312,4.8691;-5.6159,-1.5665,4.9221;-4.0095,-.9927,4.3926;-4.0477,-2.0105,6.2796;-2.2597,-1.6305,8.0368;-1.911,-2.6585,7.8205;-2.878,-1.7213,8.95;-1.0468,-.7399,8.3218;-.5538,-1.11,9.2401;-1.3889,.2833,8.5545;-.0107,-.6883,7.1979;-.4773,-.308,6.2687;.3225,-1.7186,6.9715;1.2127,.176,7.5179;1.9388,.0784,6.6905;1.7177,-.2268,8.4168;.8978,1.6568,7.7304;.2801,1.8247,8.6292;1.8229,2.2452,7.8536;.3482,2.0721,6.8665;-4.6397,-2.9145,6.9906;-4.9483,-2.3631,7.9266;-3.1232,-1.1567,6.8815;-2.7064,-.3839,6.2278;-3.1288,3.2107,8.4773;-3.9717,3.664,9.0299;-2.7155,3.9783,7.8012;-2.3451,2.955,9.2135;-3.5741,1.973,7.7027;-4.3337,2.2576,6.9509;-2.7142,1.5774,7.1367;-4.1439,.8897,8.6132;-4.9708,1.3205,9.2129;-3.4014,.5413,9.3511;-4.7683,-.3117,7.9372;-5.1399,-1.2858,8.6647;-5.3854,-.0487,7.0486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263435195444</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">0.004174086716 0.000736179954 0.031486974628 0.008420210696</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">-0.116797189 -0.001347771 0.000199644 0.000507488 0.001014049 0.002449681 0.002890873 0.003018727 0.004167534 0.004338429 0.005223670 0.005714460 0.006463686 0.007409792 0.007884090 0.008761683 0.009317371 0.009622702 0.011603663 0.013252942 0.014628848 0.018509583 0.019426335 0.021385919 0.023072414 0.025432972 0.026218542 0.028767120 0.030972910 0.039058289 0.040286500 0.040385144 0.043093132 0.046879118 0.047704446 0.051154684 0.051720944 0.052667844 0.052829927 0.053917913 0.054714577 0.057511126 0.058241780 0.059449389 0.063605305 0.065353755 0.065744854 0.067060992 0.072281650 0.075121736 0.077524598 0.078569622 0.082701914 0.083722186 0.086190702 0.087400059 0.093773204 0.095232081 0.097202960 0.106268743 0.109047884 0.112003002 0.113612809 0.115886912 0.116364195 0.118368487 0.124716278 0.128634121 0.132572622 0.136087261 0.141242731 0.144551364 0.148578952 0.149647554 0.155194216 0.159791618 0.177264227 0.182221212 0.187667201 0.190253134 0.200239725 0.204326517 0.209336986 0.212467757 0.218248434 0.229228247 0.233251431 0.250028631 0.262307297 0.268731403 0.288074553 0.300189295 0.306408681 0.339070091 0.370865805 0.393602598 0.407173829 0.459332298 0.510679504 0.555636156 0.572181171 0.610781073 0.626704492 0.656730915 0.698993771 0.758108359 0.772233611 0.775901097 0.779634971 0.790738762 0.792965379 0.795964543 0.809466585 0.825028616 0.829583180 0.848318824 0.851573792 0.862923834 0.877584716 0.892559799 0.901960834 0.906370862 0.909825624 0.921898042 0.922263055 0.929548405 0.939343778 0.962231605 0.987636045 1.004324510 1.035093693 1.042630538 1.083389891 1.091568354 1.295239299</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="-4.50090644" y3="-1.98433359" z3="1.7408625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68824333" y3="-0.96497997" z3="2.1254965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.96372719" y3="-2.0513327" z3="0.74369017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.40848301" y3="-2.0970088" z3="1.60797654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0550706" y3="-3.05794809" z3="2.67608264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.94264581" y3="-4.04608846" z3="2.19741104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.1412525" y3="-2.90586144" z3="2.80917666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.384409" y3="-3.11613842" z3="4.05000471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.30644543" y3="-3.33322478" z3="3.92928762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.81289511" y3="-3.95135525" z3="4.63017367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.54787178" y3="-1.82894944" z3="4.87346123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.62513337" y3="-1.57625027" z3="4.92578456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.02188601" y3="-0.98518262" z3="4.39680376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.05624523" y3="-2.00703543" z3="6.28399279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.26523833" y3="-1.63072528" z3="8.03917982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9209691" y3="-2.65995637" z3="7.82524758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.87578792" y3="-1.7161834" z3="8.95459307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05090392" y3="-0.74167216" z3="8.31755093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.55671769" y3="-1.10672177" z3="9.23665089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39302605" y3="0.28275507" z3="8.54549483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01531296" y3="-0.69692258" z3="7.1936174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.48225768" y3="-0.32389787" z3="6.26184632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31748303" y3="-1.72854391" z3="6.97547568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.2078576" y3="0.17051429" z3="7.50972818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93650232" y3="0.06558866" z3="6.68571806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.71032622" y3="-0.22065316" z3="8.41408209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.89145118" y3="1.65348901" z3="7.70841274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.27166256" y3="1.8279666" z3="8.60558705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81572537" y3="2.24428937" z3="7.82955618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3432605" y3="2.06271037" z3="6.83909567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.64900032" y3="-2.91114689" z3="6.99465189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.95652416" y3="-2.35977069" z3="7.93114098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.12966768" y3="-1.15573307" z3="6.88585006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71226079" y3="-0.38314976" z3="6.23187464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1228385" y3="3.20857319" z3="8.48530414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95897363" y3="3.66368053" z3="9.04455598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71000874" y3="3.97666969" z3="7.80972456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33619768" y3="2.94633117" z3="9.21521632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.57705864" y3="1.97537839" z3="7.7085818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.33964871" y3="2.26498882" z3="6.96135743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.72028806" y3="1.57932807" z3="7.13675361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14516379" y3="0.89084917" z3="8.61849547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96873976" y3="1.32183548" z3="9.2219002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40039084" y3="0.54006994" z3="9.35244732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7731933" y3="-0.30845572" z3="7.94238487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.14644646" y3="-1.28258888" z3="8.66915939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.38992329" y3="-0.04386982" z3="7.05391228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" 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 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.5009,-1.9843,1.7409;-4.6882,-.965,2.1255;-4.9637,-2.0513,.7437;-3.4085,-2.097,1.608;-5.0551,-3.0579,2.6761;-4.9426,-4.0461,2.1974;-6.1413,-2.9059,2.8092;-4.3844,-3.1161,4.05;-3.3064,-3.3332,3.9293;-4.8129,-3.9514,4.6302;-4.5479,-1.8289,4.8735;-5.6251,-1.5763,4.9258;-4.0219,-.9852,4.3968;-4.0562,-2.007,6.284;-2.2652,-1.6307,8.0392;-1.921,-2.66,7.8252;-2.8758,-1.7162,8.9546;-1.0509,-.7417,8.3176;-.5567,-1.1067,9.2367;-1.393,.2828,8.5455;-.0153,-.6969,7.1936;-.4823,-.3239,6.2618;.3175,-1.7285,6.9755;1.2079,.1705,7.5097;1.9365,.0656,6.6857;1.7103,-.2207,8.4141;.8915,1.6535,7.7084;.2717,1.828,8.6056;1.8157,2.2443,7.8296;.3433,2.0627,6.8391;-4.649,-2.9111,6.9947;-4.9565,-2.3598,7.9311;-3.1297,-1.1557,6.8859;-2.7123,-.3831,6.2319;-3.1228,3.2086,8.4853;-3.959,3.6637,9.0446;-2.71,3.9767,7.8097;-2.3362,2.9463,9.2152;-3.5771,1.9754,7.7086;-4.3396,2.265,6.9614;-2.7203,1.5793,7.1368;-4.1452,.8908,8.6185;-4.9687,1.3218,9.2219;-3.4004,.5401,9.3524;-4.7732,-.3085,7.9424;-5.1464,-1.2826,8.6692;-5.3899,-.0439,7.0539;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263462404066</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">0.003447745298 0.000628227467 0.027964708945 0.008419383284</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">-0.116797737 -0.001025141 0.000220089 0.000519767 0.001015583 0.002467226 0.002915844 0.003018420 0.004167416 0.004338339 0.005224176 0.005716401 0.006466037 0.007413968 0.007894951 0.008760347 0.009470879 0.009638230 0.011626384 0.013257590 0.014633484 0.018534931 0.019427628 0.021443455 0.023084492 0.025451106 0.026250456 0.028779227 0.030975207 0.039083007 0.040287475 0.040383977 0.043095853 0.046896680 0.047722817 0.051157993 0.051806365 0.052707634 0.053010652 0.053920335 0.054791704 0.057618365 0.058255094 0.059451542 0.063637443 0.065361401 0.065757480 0.067068313 0.072297348 0.075168825 0.077526205 0.078570817 0.082706386 0.083747139 0.086353266 0.087434321 0.093783522 0.095249800 0.097227657 0.106270281 0.109077490 0.112029927 0.113648008 0.115933602 0.116392191 0.118369302 0.124716192 0.128696292 0.132743233 0.136104003 0.141246651 0.144598537 0.148765565 0.149741901 0.155214548 0.160253576 0.177312191 0.182221927 0.187671240 0.190255184 0.200289902 0.204329194 0.209342550 0.212675419 0.218250560 0.229226352 0.233268984 0.250037349 0.262309557 0.268857279 0.288118741 0.300216203 0.306431658 0.339159863 0.370866893 0.393608116 0.407409426 0.459418972 0.510692458 0.555641510 0.572461252 0.610813073 0.626710181 0.656736990 0.699425022 0.758139510 0.772241643 0.775909329 0.779655225 0.790772374 0.792968593 0.796029919 0.809643960 0.825039364 0.829593339 0.848321688 0.851606111 0.862998926 0.877674793 0.892808803 0.901967908 0.906404776 0.910225362 0.922131677 0.922510644 0.929568722 0.939346186 0.962252508 0.988818912 1.004529147 1.035144938 1.042760788 1.083400464 1.091573696 1.295241859</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="-4.48939657" y3="-1.9788277" z3="1.74406411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69163998" y3="-0.96436862" z3="2.12829352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.95145686" y3="-2.04538304" z3="0.74258125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.39624507" y3="-2.07966481" z3="1.62007374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.03724914" y3="-3.05987971" z3="2.67345122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.9146811" y3="-4.04801524" z3="2.19235461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.12763195" y3="-2.91772158" z3="2.80547374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.37179633" y3="-3.10936805" z3="4.05103233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.29076541" y3="-3.314223" z3="3.93295188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.7923999" y3="-3.94947029" z3="4.62864038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.55334471" y3="-1.82839441" z3="4.87632344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.63325135" y3="-1.58789541" z3="4.92418209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.03550729" y3="-0.97725976" z3="4.40519461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.06229022" y3="-2.00541148" z3="6.28753813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27114219" y3="-1.62863803" z3="8.04212635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.92843064" y3="-2.65872578" z3="7.82741599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88639013" y3="-1.71477248" z3="8.95797934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05361482" y3="-0.74211266" z3="8.31945367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56210152" y3="-1.1062228" z3="9.2412015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39011721" y3="0.28452389" z3="8.54212485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.01812837" y3="-0.70587916" z3="7.19434361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.4861613" y3="-0.34036972" z3="6.26054422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.31594083" y3="-1.73926154" z3="6.9818453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.20432295" y3="0.16381501" z3="7.50051636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.93250021" y3="0.05139044" z3="6.67676363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.70752168" y3="-0.22166709" z3="8.40727231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.889023" y3="1.64803497" z3="7.68513742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2672238" y3="1.83228031" z3="8.57772425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.81400859" y3="2.23847789" z3="7.80316436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.34407127" y3="2.04801361" z3="6.8112368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.65517985" y3="-2.90883825" z3="6.99869484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.96165464" y3="-2.35771566" z3="7.9351363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.13602028" y3="-1.15315564" z3="6.88875511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.71865792" y3="-0.38086809" z3="6.23467465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12074676" y3="3.2085131" z3="8.49187369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95355444" y3="3.66305136" z3="9.05739559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71087322" y3="3.97811457" z3="7.81621458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33029857" y3="2.94274679" z3="9.2163857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58146474" y3="1.97855635" z3="7.71429475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.34682932" y3="2.27180068" z3="6.97127417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.72863679" y3="1.58172536" z3="7.13766237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.14813337" y3="0.89304512" z3="8.62400866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97128212" y3="1.32280748" z3="9.22972344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40198813" y3="0.54152636" z3="9.35666551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.7773727" y3="-0.30568112" z3="7.94709927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15037464" y3="-1.27956103" z3="8.67426278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39528682" y3="-0.03973387" z3="7.06022542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4894,-1.9788,1.7441;-4.6916,-.9644,2.1283;-4.9515,-2.0454,.7426;-3.3962,-2.0797,1.6201;-5.0372,-3.0599,2.6735;-4.9147,-4.048,2.1924;-6.1276,-2.9177,2.8055;-4.3718,-3.1094,4.051;-3.2908,-3.3142,3.933;-4.7924,-3.9495,4.6286;-4.5533,-1.8284,4.8763;-5.6333,-1.5879,4.9242;-4.0355,-.9773,4.4052;-4.0623,-2.0054,6.2875;-2.2711,-1.6286,8.0421;-1.9284,-2.6587,7.8274;-2.8864,-1.7148,8.958;-1.0536,-.7421,8.3195;-.5621,-1.1062,9.2412;-1.3901,.2845,8.5421;-.0181,-.7059,7.1943;-.4862,-.3404,6.2605;.3159,-1.7393,6.9818;1.2043,.1638,7.5005;1.9325,.0514,6.6768;1.7075,-.2217,8.4073;.889,1.648,7.6851;.2672,1.8323,8.5777;1.814,2.2385,7.8032;.3441,2.048,6.8112;-4.6552,-2.9088,6.9987;-4.9617,-2.3577,7.9351;-3.136,-1.1532,6.8888;-2.7187,-.3809,6.2347;-3.1207,3.2085,8.4919;-3.9536,3.6631,9.0574;-2.7109,3.9781,7.8162;-2.3303,2.9427,9.2164;-3.5815,1.9786,7.7143;-4.3468,2.2718,6.9713;-2.7286,1.5817,7.1377;-4.1481,.893,8.624;-4.9713,1.3228,9.2297;-3.402,.5415,9.3567;-4.7774,-.3057,7.9471;-5.1504,-1.2796,8.6743;-5.3953,-.0397,7.0602;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263487723325</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">0.002243689778 0.000497731813 0.031517273831 0.008420811483</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">-0.116798197 -0.000700150 0.000240274 0.000521755 0.001025153 0.002484784 0.002950882 0.003023876 0.004183917 0.004337304 0.005226954 0.005719589 0.006467638 0.007417434 0.007902543 0.008761996 0.009566352 0.009677827 0.011639380 0.013261985 0.014632180 0.018554980 0.019429827 0.021521894 0.023090190 0.025458709 0.026280896 0.028797776 0.030976247 0.039124365 0.040289611 0.040395796 0.043096999 0.046932842 0.047727292 0.051159042 0.051843590 0.052722566 0.053162906 0.053922185 0.054876569 0.057726893 0.058324848 0.059454261 0.063660165 0.065362704 0.065765677 0.067078310 0.072301254 0.075205625 0.077526630 0.078571884 0.082709465 0.083752378 0.086398354 0.087438221 0.093797422 0.095258625 0.097234695 0.106283321 0.109118992 0.112047726 0.113678580 0.115983683 0.116414604 0.118370126 0.124717653 0.128732186 0.132853912 0.136115798 0.141250421 0.144624821 0.148901143 0.149805295 0.155220901 0.160529363 0.177369788 0.182228901 0.187673325 0.190254909 0.200335408 0.204330624 0.209347515 0.212748523 0.218251429 0.229226202 0.233283001 0.250045181 0.262310981 0.268920713 0.288168411 0.300281805 0.306456523 0.339179405 0.370868370 0.393609184 0.407676077 0.459470570 0.510692970 0.555642795 0.572664829 0.610830947 0.626729443 0.656754764 0.699653258 0.758207780 0.772241635 0.775939560 0.779662747 0.790899237 0.792981993 0.796078529 0.809954852 0.825057687 0.829598667 0.848337185 0.851638384 0.863046694 0.877792307 0.892979007 0.901981974 0.906411639 0.910551773 0.922172121 0.922826026 0.929570287 0.939362015 0.962263608 0.989406086 1.004553971 1.035159478 1.042831745 1.083405622 1.091578067 1.295242353</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="-4.47760052" y3="-1.96948506" z3="1.74841336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69113832" y3="-0.95636844" z3="2.13386655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.93005611" y3="-2.041444" z3="0.74536278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.38218472" y3="-2.05887809" z3="1.62869283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.0204443" y3="-3.05834444" z3="2.67284009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.88316383" y3="-4.0428223" z3="2.19210406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.11184418" y3="-2.92771054" z3="2.79496741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.36249728" y3="-3.10888539" z3="4.0534305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.27869141" y3="-3.30386445" z3="3.94358824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.77953544" y3="-3.9558078" z3="4.62488125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5602561" y3="-1.82983506" z3="4.88074925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.64327267" y3="-1.60127516" z3="4.92827379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.05041636" y3="-0.97304372" z3="4.41102691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.07076311" y3="-2.00398428" z3="6.29237193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.27648115" y3="-1.62921844" z3="8.04473971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.93691035" y3="-2.66054431" z3="7.83293883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88518639" y3="-1.709427" z3="8.96214393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.05757094" y3="-0.74403969" z3="8.31548468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56431409" y3="-1.10371652" z3="9.2371422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39494169" y3="0.2840304" z3="8.53517013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02326049" y3="-0.71439367" z3="7.18990499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49128634" y3="-0.35452632" z3="6.25293837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30967866" y3="-1.74877136" z3="6.98665681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19973115" y3="0.15833094" z3="7.49221633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92918604" y3="0.03848586" z3="6.67116477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.70088763" y3="-0.21751611" z3="8.40442857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88307907" y3="1.6447533" z3="7.66333101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25938199" y3="1.83523321" z3="8.55447079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80670262" y3="2.23719631" z3="7.77713979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33854114" y3="2.03856329" z3="6.78456345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.66408966" y3="-2.90624401" z3="7.00461914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.96884877" y3="-2.35356197" z3="7.94097694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14215346" y3="-1.15357247" z3="6.89236939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.72444888" y3="-0.38164934" z3="6.23773791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11475953" y3="3.20673544" z3="8.49829394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94400365" y3="3.66231484" z3="9.06825763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70440617" y3="3.97706185" z3="7.82360083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32251858" y3="2.93637818" z3="9.21951397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5833393" y3="1.9806046" z3="7.71871992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.35143229" y3="2.27925717" z3="6.98121955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.73526861" y3="1.5827009" z3="7.13620226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1491738" y3="0.89449205" z3="8.62821387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96945427" y3="1.32518173" z3="9.23630829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40170208" y3="0.54132176" z3="9.35839123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78184265" y3="-0.30246031" z3="7.95218735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.15598126" y3="-1.27603639" z3="8.67901777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.39943356" y3="-0.03587792" z3="7.0647185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4776,-1.9695,1.7484;-4.6911,-.9564,2.1339;-4.9301,-2.0414,.7454;-3.3822,-2.0589,1.6287;-5.0204,-3.0583,2.6728;-4.8832,-4.0428,2.1921;-6.1118,-2.9277,2.795;-4.3625,-3.1089,4.0534;-3.2787,-3.3039,3.9436;-4.7795,-3.9558,4.6249;-4.5603,-1.8298,4.8807;-5.6433,-1.6013,4.9283;-4.0504,-.973,4.411;-4.0708,-2.004,6.2924;-2.2765,-1.6292,8.0447;-1.9369,-2.6605,7.8329;-2.8852,-1.7094,8.9621;-1.0576,-.744,8.3155;-.5643,-1.1037,9.2371;-1.3949,.284,8.5352;-.0233,-.7144,7.1899;-.4913,-.3545,6.2529;.3097,-1.7488,6.9867;1.1997,.1583,7.4922;1.9292,.0385,6.6712;1.7009,-.2175,8.4044;.8831,1.6448,7.6633;.2594,1.8352,8.5545;1.8067,2.2372,7.7771;.3385,2.0386,6.7846;-4.6641,-2.9062,7.0046;-4.9688,-2.3536,7.941;-3.1422,-1.1536,6.8924;-2.7244,-.3816,6.2377;-3.1148,3.2067,8.4983;-3.944,3.6623,9.0683;-2.7044,3.9771,7.8236;-2.3225,2.9364,9.2195;-3.5833,1.9806,7.7187;-4.3514,2.2793,6.9812;-2.7353,1.5827,7.1362;-4.1492,.8945,8.6282;-4.9695,1.3252,9.2363;-3.4017,.5413,9.3584;-4.7818,-.3025,7.9522;-5.156,-1.276,8.679;-5.3994,-.0359,7.0647;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263509251659</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">0.001457506366 0.000400456781 0.029496216119 0.008422769380</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">-0.116799011 -0.000504987 0.000267641 0.000535967 0.001047819 0.002499536 0.002973562 0.003054262 0.004213080 0.004336846 0.005227161 0.005724813 0.006468585 0.007416851 0.007905744 0.008762485 0.009602143 0.009747223 0.011648825 0.013265539 0.014630830 0.018574131 0.019432942 0.021590876 0.023093075 0.025464372 0.026305486 0.028811757 0.030989711 0.039166408 0.040291594 0.040431801 0.043103958 0.046962532 0.047728984 0.051160824 0.051860218 0.052728835 0.053250738 0.053926339 0.054939883 0.057794230 0.058455828 0.059460150 0.063674645 0.065367545 0.065769194 0.067091211 0.072302316 0.075214481 0.077526513 0.078572845 0.082712635 0.083752739 0.086409433 0.087448111 0.093805754 0.095258974 0.097235371 0.106307729 0.109139234 0.112058992 0.113717586 0.116055853 0.116448293 0.118370829 0.124719966 0.128738946 0.132896257 0.136118640 0.141256936 0.144628356 0.148986792 0.149840662 0.155222439 0.160637147 0.177408198 0.182250174 0.187687516 0.190255261 0.200368148 0.204332838 0.209358051 0.212777887 0.218258590 0.229230690 0.233347370 0.250059236 0.262313505 0.268925281 0.288252419 0.300339060 0.306481837 0.339209686 0.370869744 0.393610318 0.407800317 0.459486169 0.510709796 0.555657648 0.572852056 0.610830949 0.626733314 0.656775040 0.699835189 0.758264682 0.772244183 0.775987835 0.779669213 0.791059478 0.792990877 0.796093116 0.810222063 0.825074103 0.829635625 0.848337787 0.851642566 0.863098516 0.877902785 0.893103530 0.902018673 0.906416276 0.910718358 0.922173509 0.922876257 0.929602138 0.939378374 0.962287154 0.989625847 1.004556900 1.035177516 1.042917546 1.083406433 1.091608427 1.295248688</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.46768076" y3="-1.96417954" z3="1.75109698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6949815" y3="-0.95490422" z3="2.13685083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.91487669" y3="-2.03848606" z3="0.74493732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.37077482" y3="-2.04136023" z3="1.63775721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.00217681" y3="-3.05945182" z3="2.67146892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.85366761" y3="-4.04239191" z3="2.18791186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.09587183" y3="-2.94121686" z3="2.79234267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34990363" y3="-3.10100144" z3="4.05536265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.26393595" y3="-3.28242604" z3="3.94691314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.75869711" y3="-3.95220779" z3="4.62554657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.56563102" y3="-1.82631254" z3="4.88435709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65057932" y3="-1.61028227" z3="4.92718336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.06278857" y3="-0.96260544" z3="4.41895653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0772503" y3="-2.00081669" z3="6.29645572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.2821563" y3="-1.62790516" z3="8.04765825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.94513636" y3="-2.66011624" z3="7.83452362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89332579" y3="-1.70868442" z3="8.96617255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06012695" y3="-0.74525621" z3="8.31635448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.56878603" y3="-1.10286578" z3="9.2405392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.392282" y3="0.28490417" z3="8.52995057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.02597345" y3="-0.72429428" z3="7.18944821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.49560342" y3="-0.37248332" z3="6.25152698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.3077367" y3="-1.76059098" z3="6.99104013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19662862" y3="0.15014023" z3="7.48221628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92645465" y3="0.02376857" z3="6.66156867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6982837" y3="-0.21865543" z3="8.39602753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.88102204" y3="1.63727127" z3="7.64069834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.25533997" y3="1.83638952" z3="8.52766272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.80579045" y3="2.22967916" z3="7.75280415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33987241" y3="2.02230572" z3="6.75808397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.67089306" y3="-2.90341548" z3="7.00814572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.97393761" y3="-2.35252232" z3="7.94544918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.14854219" y3="-1.15044963" z3="6.89652212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73079535" y3="-0.37878326" z3="6.24182728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11637954" y3="3.20807939" z3="8.50360163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9415848" y3="3.66312469" z3="9.07917852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70967826" y3="3.97935352" z3="7.82802219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32039722" y3="2.93545943" z3="9.21927435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.58862816" y3="1.98363509" z3="7.7242761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.35893324" y3="2.28319181" z3="6.98886181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.74178701" y3="1.58618538" z3="7.13875694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15184514" y3="0.89659725" z3="8.63423561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97108852" y3="1.32604057" z3="9.24512513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40223728" y3="0.54291457" z3="9.36213163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78566221" y3="-0.30007578" z3="7.9581194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1590669" y3="-1.27371459" z3="8.68554737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40494989" y3="-0.0322473" z3="7.07286037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4677,-1.9642,1.7511;-4.695,-.9549,2.1369;-4.9149,-2.0385,.7449;-3.3708,-2.0414,1.6378;-5.0022,-3.0595,2.6715;-4.8537,-4.0424,2.1879;-6.0959,-2.9412,2.7923;-4.3499,-3.101,4.0554;-3.2639,-3.2824,3.9469;-4.7587,-3.9522,4.6255;-4.5656,-1.8263,4.8844;-5.6506,-1.6103,4.9272;-4.0628,-.9626,4.419;-4.0773,-2.0008,6.2965;-2.2822,-1.6279,8.0477;-1.9451,-2.6601,7.8345;-2.8933,-1.7087,8.9662;-1.0601,-.7453,8.3164;-.5688,-1.1029,9.2405;-1.3923,.2849,8.53;-.026,-.7243,7.1894;-.4956,-.3725,6.2515;.3077,-1.7606,6.991;1.1966,.1501,7.4822;1.9265,.0238,6.6616;1.6983,-.2187,8.396;.881,1.6373,7.6407;.2553,1.8364,8.5277;1.8058,2.2297,7.7528;.3399,2.0223,6.7581;-4.6709,-2.9034,7.0081;-4.9739,-2.3525,7.9454;-3.1485,-1.1504,6.8965;-2.7308,-.3788,6.2418;-3.1164,3.2081,8.5036;-3.9416,3.6631,9.0792;-2.7097,3.9794,7.828;-2.3204,2.9355,9.2193;-3.5886,1.9836,7.7243;-4.3589,2.2832,6.9889;-2.7418,1.5862,7.1388;-4.1518,.8966,8.6342;-4.9711,1.326,9.2451;-3.4022,.5429,9.3621;-4.7857,-.3001,7.9581;-5.1591,-1.2737,8.6855;-5.4049,-.0322,7.0729;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263528055666</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">0.001441036643 0.000344297613 0.029982112853 0.008420136676</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">-0.116799373 -0.000406350 0.000323971 0.000556985 0.001086206 0.002510412 0.002979988 0.003084874 0.004259874 0.004345997 0.005227710 0.005734136 0.006470704 0.007422543 0.007906104 0.008766200 0.009612652 0.009791263 0.011651186 0.013268290 0.014629129 0.018585695 0.019437313 0.021650173 0.023093996 0.025466250 0.026312519 0.028832336 0.031006481 0.039199629 0.040291630 0.040482420 0.043113596 0.046986071 0.047729399 0.051163121 0.051863739 0.052733195 0.053296065 0.053930023 0.054986083 0.057814331 0.058623740 0.059484040 0.063679949 0.065384062 0.065769271 0.067107278 0.072305859 0.075218284 0.077526533 0.078573458 0.082713544 0.083754858 0.086416816 0.087483059 0.093808897 0.095270017 0.097234050 0.106336167 0.109163092 0.112063154 0.113750774 0.116089482 0.116461872 0.118371329 0.124720974 0.128741493 0.132912318 0.136118776 0.141258272 0.144630965 0.149032790 0.149850674 0.155223385 0.160652928 0.177453186 0.182289517 0.187714525 0.190255088 0.200388116 0.204340077 0.209359767 0.212784035 0.218267401 0.229231623 0.233377625 0.250076494 0.262314772 0.268926042 0.288296718 0.300393722 0.306505441 0.339218279 0.370870116 0.393610319 0.407908882 0.459486810 0.510737476 0.555681358 0.572933155 0.610831882 0.626756000 0.656812513 0.699879134 0.758338541 0.772252034 0.776015038 0.779672091 0.791182251 0.792997757 0.796097530 0.810478890 0.825086436 0.829695032 0.848339599 0.851644904 0.863103641 0.877988431 0.893132670 0.902031877 0.906417753 0.910803303 0.922176223 0.922899481 0.929756737 0.939541613 0.962292022 0.989633383 1.004643331 1.035186010 1.042934621 1.083409925 1.091610053 1.295257624</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.45539596" y3="-1.95383099" z3="1.75615964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69510101" y3="-0.94760644" z3="2.14252658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.89701592" y3="-2.03014204" z3="0.74739491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.35752898" y3="-2.01957094" z3="1.64906676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.98550821" y3="-3.05764876" z3="2.67016298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.8236855" y3="-4.03748136" z3="2.18661014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.08091477" y3="-2.9496929" z3="2.78276575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.34007882" y3="-3.09992202" z3="4.05712594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.25129823" y3="-3.27180205" z3="3.95674914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.74467834" y3="-3.95808561" z3="4.62058522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.57212393" y3="-1.82973507" z3="4.88838495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.65983894" y3="-1.62557915" z3="4.93043451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0778023" y3="-0.96031025" z3="4.42545333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.0853023" y3="-2.00102098" z3="6.30102993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.28752333" y3="-1.62883758" z3="8.05056665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.95267324" y3="-2.66192161" z3="7.83989723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89476339" y3="-1.70514024" z3="8.96991479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06418495" y3="-0.74770598" z3="8.31479383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57173037" y3="-1.10332446" z3="9.23863509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39596961" y3="0.28325945" z3="8.52694908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03185587" y3="-0.7316661" z3="7.18747113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.50237476" y3="-0.38632114" z3="6.24617736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.30254674" y3="-1.76836806" z3="6.99821855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19012195" y3="0.14674866" z3="7.4746596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91899872" y3="0.01198732" z3="6.65631191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69150975" y3="-0.21384178" z3="8.39389661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87329595" y3="1.63615237" z3="7.61865597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24718924" y3="1.84284947" z3="8.50384973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79668197" y3="2.23023317" z3="7.72572396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33184779" y3="2.01502366" z3="6.73064843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.67988292" y3="-2.90174981" z3="7.01415632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.98141389" y3="-2.34868265" z3="7.95093229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.15464688" y3="-1.15189312" z3="6.89962571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.73628445" y3="-0.3808836" z3="6.24432189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10721623" y3="3.20550019" z3="8.50811689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92914689" y3="3.66230755" z3="9.08758227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.69987407" y3="3.97681364" z3="7.8329222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30947331" y3="2.92868499" z3="9.22066824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.5885689" y3="1.98459585" z3="7.72808872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.36121702" y3="2.28965751" z3="6.99802246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.7473923" y3="1.58461323" z3="7.13734299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15229556" y3="0.89791836" z3="8.63809973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96938398" y3="1.32866114" z3="9.25057744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40215417" y3="0.5427082" z3="9.36454998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.78979739" y3="-0.29720483" z3="7.96265305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1648282" y3="-1.26991726" z3="8.6900708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.40875125" y3="-0.02849065" z3="7.07680115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4554,-1.9538,1.7562;-4.6951,-.9476,2.1425;-4.897,-2.0301,.7474;-3.3575,-2.0196,1.6491;-4.9855,-3.0576,2.6702;-4.8237,-4.0375,2.1866;-6.0809,-2.9497,2.7828;-4.3401,-3.0999,4.0571;-3.2513,-3.2718,3.9567;-4.7447,-3.9581,4.6206;-4.5721,-1.8297,4.8884;-5.6598,-1.6256,4.9304;-4.0778,-.9603,4.4255;-4.0853,-2.001,6.301;-2.2875,-1.6288,8.0506;-1.9527,-2.6619,7.8399;-2.8948,-1.7051,8.9699;-1.0642,-.7477,8.3148;-.5717,-1.1033,9.2386;-1.396,.2833,8.5269;-.0319,-.7317,7.1875;-.5024,-.3863,6.2462;.3025,-1.7684,6.9982;1.1901,.1467,7.4747;1.919,.012,6.6563;1.6915,-.2138,8.3939;.8733,1.6362,7.6187;.2472,1.8428,8.5038;1.7967,2.2302,7.7257;.3318,2.015,6.7306;-4.6799,-2.9017,7.0142;-4.9814,-2.3487,7.9509;-3.1546,-1.1519,6.8996;-2.7363,-.3809,6.2443;-3.1072,3.2055,8.5081;-3.9291,3.6623,9.0876;-2.6999,3.9768,7.8329;-2.3095,2.9287,9.2207;-3.5886,1.9846,7.7281;-4.3612,2.2897,6.998;-2.7474,1.5846,7.1373;-4.1523,.8979,8.6381;-4.9694,1.3287,9.2506;-3.4022,.5427,9.3645;-4.7898,-.2972,7.9627;-5.1648,-1.2699,8.6901;-5.4088,-.0285,7.0768;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263542786506</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">0.002016597068 0.000353323040 0.029888748014 0.008422464109</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">-0.116799977 -0.000488091 0.000392021 0.000708205 0.001157383 0.002525634 0.002982741 0.003088287 0.004272813 0.004382721 0.005228061 0.005735244 0.006478664 0.007436837 0.007910344 0.008764416 0.009615483 0.009811196 0.011651103 0.013270902 0.014628636 0.018591259 0.019444871 0.021680041 0.023096932 0.025469693 0.026312402 0.028846205 0.031018167 0.039220587 0.040292879 0.040526292 0.043121792 0.046995637 0.047730458 0.051170734 0.051862930 0.052733542 0.053316926 0.053933317 0.054999865 0.057818035 0.058720196 0.059599091 0.063683522 0.065394976 0.065779629 0.067130488 0.072308632 0.075217379 0.077526996 0.078575725 0.082715016 0.083758264 0.086426248 0.087535779 0.093809750 0.095289994 0.097235753 0.106356055 0.109169194 0.112065543 0.113804384 0.116113118 0.116476545 0.118371648 0.124720680 0.128744432 0.132913319 0.136128367 0.141286355 0.144635152 0.149057015 0.149851407 0.155227291 0.160651638 0.177493037 0.182367651 0.187757306 0.190255513 0.200404611 0.204350657 0.209359630 0.212795651 0.218281012 0.229233523 0.233486472 0.250102295 0.262315657 0.268932080 0.288362593 0.300415385 0.306513032 0.339225801 0.370876326 0.393610365 0.407927335 0.459491049 0.510747635 0.555695539 0.572980140 0.610833710 0.626771194 0.656814669 0.699913644 0.758384423 0.772260161 0.776023192 0.779676058 0.791211940 0.792999067 0.796101771 0.810641785 0.825090554 0.829764844 0.848349991 0.851651319 0.863107830 0.878036646 0.893137381 0.902037416 0.906419073 0.910807468 0.922179637 0.922918343 0.930165467 0.939770965 0.962297952 0.989641341 1.004706061 1.035195852 1.042958658 1.083419583 1.091612963 1.295264232</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.44593094" y3="-1.9457294" z3="1.76085712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69833267" y3="-0.94243718" z3="2.14834926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.8790177" y3="-2.02528223" z3="0.74972002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.34600854" y3="-1.99965295" z3="1.65963792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.96776448" y3="-3.05652161" z3="2.66988894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.79379675" y3="-4.03352435" z3="2.18384628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.06462646" y3="-2.96081616" z3="2.77826871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.32884172" y3="-3.09371767" z3="4.05995428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.23824973" y3="-3.25283638" z3="3.96275546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.72632111" y3="-3.95661854" z3="4.62097522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.5779311" y3="-1.82725579" z3="4.89322662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.66771333" y3="-1.63490203" z3="4.93149966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.0905535" y3="-0.95136792" z3="4.43414386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09161733" y3="-1.99823019" z3="6.30630998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29231326" y3="-1.62718109" z3="8.0538771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.96089679" y3="-2.66183724" z3="7.84400949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89889586" y3="-1.70070647" z3="8.97510851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06584265" y3="-0.74805253" z3="8.31288922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57416617" y3="-1.09880283" z3="9.23927799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39479259" y3="0.2857056" z3="8.51809449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.03310628" y3="-0.74221065" z3="7.18387059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5037218" y3="-0.40164146" z3="6.24212979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2988933" y3="-1.78113623" z3="6.99867484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.19076076" y3="0.13557313" z3="7.46374983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.92275106" y3="-0.00300544" z3="6.64558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.69082134" y3="-0.21763983" z3="8.38329734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.87546002" y3="1.62479161" z3="7.59854011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.24698497" y3="1.83701781" z3="8.4813655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79984886" y3="2.21851062" z3="7.70195346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33614158" y3="1.99554631" z3="6.71004255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.68588216" y3="-2.89893319" z3="7.01962085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.98530798" y3="-2.34701444" z3="7.95707448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.1601898" y3="-1.14938556" z3="6.90418085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.74247186" y3="-0.37852078" z3="6.24842738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11569239" y3="3.20843216" z3="8.51155061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93651993" y3="3.66378494" z3="9.09345528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71066876" y3="3.98059881" z3="7.83558135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31638587" y3="2.93170761" z3="9.22227567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59610088" y3="1.98774073" z3="7.73162633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.37083611" y3="2.29181044" z3="7.002989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.75486361" y3="1.59001415" z3="7.13843135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15541451" y3="0.8996633" z3="8.64296567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97070161" y3="1.32910244" z3="9.25901184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40209336" y3="0.54430642" z3="9.3663776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79388022" y3="-0.295286" z3="7.96873365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.16739656" y3="-1.26807843" z3="8.69689452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41429954" y3="-0.02664421" z3="7.08426127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4459,-1.9457,1.7609;-4.6983,-.9424,2.1483;-4.879,-2.0253,.7497;-3.346,-1.9997,1.6596;-4.9678,-3.0565,2.6699;-4.7938,-4.0335,2.1838;-6.0646,-2.9608,2.7783;-4.3288,-3.0937,4.06;-3.2382,-3.2528,3.9628;-4.7263,-3.9566,4.621;-4.5779,-1.8273,4.8932;-5.6677,-1.6349,4.9315;-4.0906,-.9514,4.4341;-4.0916,-1.9982,6.3063;-2.2923,-1.6272,8.0539;-1.9609,-2.6618,7.844;-2.8989,-1.7007,8.9751;-1.0658,-.7481,8.3129;-.5742,-1.0988,9.2393;-1.3948,.2857,8.5181;-.0331,-.7422,7.1839;-.5037,-.4016,6.2421;.2989,-1.7811,6.9987;1.1908,.1356,7.4637;1.9228,-.003,6.6456;1.6908,-.2176,8.3833;.8755,1.6248,7.5985;.247,1.837,8.4814;1.7998,2.2185,7.702;.3361,1.9955,6.71;-4.6859,-2.8989,7.0196;-4.9853,-2.347,7.9571;-3.1602,-1.1494,6.9042;-2.7425,-.3785,6.2484;-3.1157,3.2084,8.5116;-3.9365,3.6638,9.0935;-2.7107,3.9806,7.8356;-2.3164,2.9317,9.2223;-3.5961,1.9877,7.7316;-4.3708,2.2918,7.003;-2.7549,1.59,7.1384;-4.1554,.8997,8.643;-4.9707,1.3291,9.259;-3.4021,.5443,9.3664;-4.7939,-.2953,7.9687;-5.1674,-1.2681,8.6969;-5.4143,-.0266,7.0843;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263552584569</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">0.002863791276 0.000488525112 0.030103687690 0.008423265769</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">-0.116800027 -0.000685939 0.000418118 0.000917873 0.001318357 0.002541693 0.002983433 0.003112744 0.004271554 0.004442375 0.005234504 0.005737515 0.006505659 0.007445175 0.007932594 0.008765706 0.009615989 0.009811831 0.011649404 0.013274726 0.014643372 0.018593630 0.019456887 0.021701257 0.023097839 0.025472937 0.026347737 0.028855339 0.031018721 0.039230453 0.040294581 0.040551459 0.043121330 0.046999408 0.047733607 0.051190357 0.051868610 0.052733892 0.053321254 0.053933413 0.054999667 0.057818156 0.058735215 0.059878560 0.063687884 0.065398878 0.065815229 0.067168553 0.072310874 0.075218386 0.077527203 0.078582152 0.082716241 0.083758657 0.086432857 0.087565001 0.093810388 0.095292836 0.097234567 0.106361927 0.109174240 0.112066926 0.113866825 0.116121804 0.116478126 0.118372860 0.124721224 0.128746263 0.132919348 0.136164357 0.141421137 0.144658477 0.149068594 0.149855265 0.155232301 0.160660453 0.177540482 0.182490445 0.187810086 0.190255661 0.200415542 0.204370612 0.209374961 0.212828650 0.218281646 0.229233534 0.233551590 0.250137595 0.262316271 0.268932949 0.288414066 0.300421880 0.306514770 0.339245552 0.370894382 0.393611662 0.407939002 0.459514500 0.510748589 0.555697928 0.572982206 0.610835936 0.626833079 0.656817371 0.699918561 0.758437160 0.772264621 0.776029483 0.779678743 0.791212874 0.792999353 0.796106517 0.810738711 0.825091858 0.829818037 0.848351631 0.851655340 0.863203335 0.878046435 0.893186176 0.902120656 0.906420504 0.910814119 0.922180443 0.922923243 0.930805675 0.940258587 0.962309446 0.989698408 1.004789197 1.035251034 1.042960043 1.083420412 1.091619100 1.295264526</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.43474663" y3="-1.9380569" z3="1.76358041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69986873" y3="-0.93938808" z3="2.15182913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.86441249" y3="-2.0202611" z3="0.74995775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.33483067" y3="-1.97966811" z3="1.66665009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.95035039" y3="-3.05584587" z3="2.66869982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.76467368" y3="-4.03016893" z3="2.18152034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.04877832" y3="-2.97115608" z3="2.77355466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.31700737" y3="-3.08916108" z3="4.0615833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.22421486" y3="-3.23748314" z3="3.96885512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.70858701" y3="-3.95763769" z3="4.61821371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58241396" y3="-1.82732516" z3="4.89644459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.67389844" y3="-1.64698215" z3="4.93232023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.10297647" y3="-0.94602149" z3="4.44007831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.09891426" y3="-1.99713283" z3="6.31006694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.29810091" y3="-1.62821452" z3="8.05718012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.9688285" y3="-2.66336075" z3="7.847434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90396033" y3="-1.700514" z3="8.97888265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.06984285" y3="-0.75164156" z3="8.3138697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.57753837" y3="-1.10295818" z3="9.23958853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39516555" y3="0.28237617" z3="8.51794026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04042975" y3="-0.74973134" z3="7.18400166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51393213" y3="-0.41813431" z3="6.23982239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.29443978" y3="-1.78888467" z3="7.00714985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18164541" y3="0.13264744" z3="7.45592342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.90848167" y3="-0.01667346" z3="6.63961742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.68371166" y3="-0.21466028" z3="8.38053716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86606058" y3="1.62435523" z3="7.57611619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23860539" y3="1.84666014" z3="8.4556553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79046139" y3="2.21915461" z3="7.67778212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32801738" y3="1.99056973" z3="6.67993886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.69438331" y3="-2.89758011" z3="7.02313337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99237321" y3="-2.34574319" z3="7.96116003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.16666724" y3="-1.14925684" z3="6.90813464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.7477141" y3="-0.37885078" z3="6.25237841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1060887" y3="3.20683626" z3="8.51548399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92191498" y3="3.66384909" z3="9.10285921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.7031916" y3="3.97910833" z3="7.83900688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30298652" y3="2.92655223" z3="9.22013304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59554578" y3="1.98842291" z3="7.73644753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.37247283" y3="2.29625353" z3="7.01190311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.75872484" y3="1.58789448" z3="7.13952398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15545036" y3="0.90120021" z3="8.6480152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.96906733" y3="1.3317322" z3="9.26527281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40165053" y3="0.54488859" z3="9.37002638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.79704615" y3="-0.2928818" z3="7.97398339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17185163" y3="-1.26536252" z3="8.70241669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.41830652" y3="-0.02242696" z3="7.09067917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4347,-1.9381,1.7636;-4.6999,-.9394,2.1518;-4.8644,-2.0203,.75;-3.3348,-1.9797,1.6667;-4.9504,-3.0558,2.6687;-4.7647,-4.0302,2.1815;-6.0488,-2.9712,2.7736;-4.317,-3.0892,4.0616;-3.2242,-3.2375,3.9689;-4.7086,-3.9576,4.6182;-4.5824,-1.8273,4.8964;-5.6739,-1.647,4.9323;-4.103,-.946,4.4401;-4.0989,-1.9971,6.3101;-2.2981,-1.6282,8.0572;-1.9688,-2.6634,7.8474;-2.904,-1.7005,8.9789;-1.0698,-.7516,8.3139;-.5775,-1.103,9.2396;-1.3952,.2824,8.5179;-.0404,-.7497,7.184;-.5139,-.4181,6.2398;.2944,-1.7889,7.0071;1.1816,.1326,7.4559;1.9085,-.0167,6.6396;1.6837,-.2147,8.3805;.8661,1.6244,7.5761;.2386,1.8467,8.4557;1.7905,2.2192,7.6778;.328,1.9906,6.6799;-4.6944,-2.8976,7.0231;-4.9924,-2.3457,7.9612;-3.1667,-1.1493,6.9081;-2.7477,-.3789,6.2524;-3.1061,3.2068,8.5155;-3.9219,3.6638,9.1029;-2.7032,3.9791,7.839;-2.303,2.9266,9.2201;-3.5955,1.9884,7.7364;-4.3725,2.2963,7.0119;-2.7587,1.5879,7.1395;-4.1555,.9012,8.648;-4.9691,1.3317,9.2653;-3.4017,.5449,9.37;-4.797,-.2929,7.974;-5.1719,-1.2654,8.7024;-5.4183,-.0224,7.0907;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263563165424</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">0.003019725080 0.000507164656 0.030695336054 0.008421641101</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">-0.116800522 -0.000727245 0.000419586 0.001007251 0.001425627 0.002545238 0.002983252 0.003213195 0.004281991 0.004486276 0.005251664 0.005753390 0.006560703 0.007445881 0.007977666 0.008770462 0.009627106 0.009812638 0.011649548 0.013277466 0.014685468 0.018592713 0.019473894 0.021710222 0.023102660 0.025474770 0.026441569 0.028855216 0.031018941 0.039231988 0.040301664 0.040559215 0.043130462 0.047000602 0.047738402 0.051217270 0.051880970 0.052734594 0.053321655 0.053933901 0.055010419 0.057823215 0.058740257 0.060248552 0.063698965 0.065410052 0.065868474 0.067206601 0.072312622 0.075224080 0.077527385 0.078592560 0.082718606 0.083760738 0.086444066 0.087571821 0.093812750 0.095301349 0.097235928 0.106361814 0.109174924 0.112068434 0.113948063 0.116138074 0.116481639 0.118374430 0.124721459 0.128747993 0.132932872 0.136234566 0.141636710 0.144694955 0.149075228 0.149864903 0.155233182 0.160671982 0.177565848 0.182642766 0.187855863 0.190256021 0.200427459 0.204387523 0.209409308 0.212848042 0.218281908 0.229233549 0.233682614 0.250172215 0.262325156 0.268934470 0.288454067 0.300427147 0.306538170 0.339253746 0.370930068 0.393612016 0.407949601 0.459544986 0.510772992 0.555698133 0.572982677 0.610841066 0.626911475 0.656861748 0.699923270 0.758500341 0.772265273 0.776083603 0.779679459 0.791243274 0.792999787 0.796112858 0.810788296 0.825094359 0.829864761 0.848353150 0.851676875 0.863399284 0.878047919 0.893275997 0.902383324 0.906423153 0.910886072 0.922186388 0.922927295 0.931667554 0.940741517 0.962316651 0.989738050 1.004802958 1.035276596 1.042964675 1.083428247 1.091629073 1.295287640</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.42426672" y3="-1.92652919" z3="1.77098528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70231066" y3="-0.93056681" z3="2.1598303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.84511563" y3="-2.00879169" z3="0.75455631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.32257154" y3="-1.95702662" z3="1.68271263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.9328982" y3="-3.05326444" z3="2.66811261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.73397834" y3="-4.02396955" z3="2.17955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.03239272" y3="-2.98013699" z3="2.76509703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.30683226" y3="-3.08605106" z3="4.06409918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.21210952" y3="-3.22279427" z3="3.97768585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.69220041" y3="-3.96050484" z3="4.61595009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.58931171" y3="-1.82974231" z3="4.9015023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68301935" y3="-1.661189" z3="4.93470305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.11744819" y3="-0.94205449" z3="4.44897448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1061382" y3="-1.9970284" z3="6.31579494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30301899" y3="-1.62773468" z3="8.06018986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.97634206" y3="-2.6642841" z3="7.85282049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90570255" y3="-1.6953685" z3="8.98360684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07254105" y3="-0.75206651" z3="8.31143365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58012765" y3="-1.09849605" z3="9.23889819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39798409" y3="0.28410671" z3="8.51097576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04258236" y3="-0.75861744" z3="7.18033555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.51589577" y3="-0.43041603" z3="6.23477915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28929845" y3="-1.79946479" z3="7.00868028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.18129217" y3="0.12357867" z3="7.44638324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.91405599" y3="-0.02866232" z3="6.6309709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.681292" y3="-0.21366715" z3="8.37282808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86647863" y3="1.61573845" z3="7.55446465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23698545" y3="1.84305888" z3="8.43318807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.790424" y3="2.21075072" z3="7.64823718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32765418" y3="1.97093021" z3="6.65869085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.70212542" y3="-2.89521271" z3="7.03058823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-4.99816982" y3="-2.34203134" z3="7.96786879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17241137" y3="-1.14958956" z3="6.91177757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75427419" y3="-0.37984348" z3="6.25496951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10971921" y3="3.20773389" z3="8.51850415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92541452" y3="3.66471147" z3="9.10648205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70628925" y3="3.97984602" z3="7.84158848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30675097" y3="2.92718696" z3="9.22378331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.59995431" y3="1.99019011" z3="7.73935584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.37796828" y3="2.29872566" z3="7.01626771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.76423492" y3="1.59016418" z3="7.14032457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15813356" y3="0.90251498" z3="8.65185268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97006883" y3="1.3330646" z3="9.27148608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40273064" y3="0.54524154" z3="9.37217884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80192895" y3="-0.29067975" z3="7.97909124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17680628" y3="-1.26190804" z3="8.70796462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42319641" y3="-0.02051367" z3="7.09523138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4243,-1.9265,1.771;-4.7023,-.9306,2.1598;-4.8451,-2.0088,.7546;-3.3226,-1.957,1.6827;-4.9329,-3.0533,2.6681;-4.734,-4.024,2.1795;-6.0324,-2.9801,2.7651;-4.3068,-3.0861,4.0641;-3.2121,-3.2228,3.9777;-4.6922,-3.9605,4.616;-4.5893,-1.8297,4.9015;-5.683,-1.6612,4.9347;-4.1174,-.9421,4.449;-4.1061,-1.997,6.3158;-2.303,-1.6277,8.0602;-1.9763,-2.6643,7.8528;-2.9057,-1.6954,8.9836;-1.0725,-.7521,8.3114;-.5801,-1.0985,9.2389;-1.398,.2841,8.511;-.0426,-.7586,7.1803;-.5159,-.4304,6.2348;.2893,-1.7995,7.0087;1.1813,.1236,7.4464;1.9141,-.0287,6.631;1.6813,-.2137,8.3728;.8665,1.6157,7.5545;.237,1.8431,8.4332;1.7904,2.2108,7.6482;.3277,1.9709,6.6587;-4.7021,-2.8952,7.0306;-4.9982,-2.342,7.9679;-3.1724,-1.1496,6.9118;-2.7543,-.3798,6.255;-3.1097,3.2077,8.5185;-3.9254,3.6647,9.1065;-2.7063,3.9798,7.8416;-2.3068,2.9272,9.2238;-3.6,1.9902,7.7394;-4.378,2.2987,7.0163;-2.7642,1.5902,7.1403;-4.1581,.9025,8.6519;-4.9701,1.3331,9.2715;-3.4027,.5452,9.3722;-4.8019,-.2907,7.9791;-5.1768,-1.2619,8.708;-5.4232,-.0205,7.0952;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263577591629</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">0.002241497365 0.000472473230 0.031276938591 0.008418106021</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">-0.116800846 -0.000537101 0.000419516 0.001019242 0.001431619 0.002547311 0.002983180 0.003268599 0.004300812 0.004511265 0.005258008 0.005772034 0.006602045 0.007447549 0.008016513 0.008794910 0.009655423 0.009813623 0.011648661 0.013281001 0.014717854 0.018594562 0.019488840 0.021726598 0.023106516 0.025478744 0.026524485 0.028858200 0.031020354 0.039232325 0.040318413 0.040560792 0.043154543 0.047002223 0.047740524 0.051231246 0.051890920 0.052739118 0.053321498 0.053935767 0.055028855 0.057835564 0.058762206 0.060511319 0.063718582 0.065441940 0.065936027 0.067235728 0.072315533 0.075230325 0.077527938 0.078602461 0.082719874 0.083772388 0.086460663 0.087575106 0.093816204 0.095345677 0.097235760 0.106363307 0.109176246 0.112070001 0.113998016 0.116168142 0.116487330 0.118376256 0.124721522 0.128753085 0.132937765 0.136272823 0.141794636 0.144722833 0.149077379 0.149869968 0.155233196 0.160676076 0.177574508 0.182716269 0.187872800 0.190256059 0.200434077 0.204398454 0.209455266 0.212870303 0.218285315 0.229233809 0.233704183 0.250183167 0.262334132 0.268935444 0.288510716 0.300441263 0.306583834 0.339303002 0.370941623 0.393612452 0.407955476 0.459554261 0.510791532 0.555699323 0.572983401 0.610850889 0.627069099 0.656900427 0.699956429 0.758588172 0.772266450 0.776179750 0.779682531 0.791265443 0.793001252 0.796131372 0.810814069 0.825097589 0.829877645 0.848384365 0.851683235 0.863606185 0.878077496 0.893393150 0.902734336 0.906427622 0.910984940 0.922187695 0.922980551 0.932187085 0.941081009 0.962339806 0.989767123 1.004820916 1.035314098 1.042968372 1.083468492 1.091637835 1.295346354</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.41312389" y3="-1.91761435" z3="1.77435456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70422373" y3="-0.92695419" z3="2.16524586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.82920151" y3="-2.0046542" z3="0.75591136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.3112914" y3="-1.93441867" z3="1.68869291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.91388146" y3="-3.05128949" z3="2.66790578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.7027014" y3="-4.01845898" z3="2.1770668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-6.01487926" y3="-2.99017855" z3="2.76175401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.29399767" y3="-3.07983334" z3="4.06686164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.19745409" y3="-3.20475361" z3="3.98446712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.67286025" y3="-3.95971888" z3="4.61450445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59345316" y3="-1.82769841" z3="4.9058707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.68880746" y3="-1.67139367" z3="4.93580748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.12978584" y3="-0.93441106" z3="4.45652808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11277387" y3="-1.99480466" z3="6.32068503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.30856064" y3="-1.62695103" z3="8.06493964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.98514837" y3="-2.66463099" z3="7.85848492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91148462" y3="-1.69248626" z3="8.98931717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07544633" y3="-0.75449292" z3="8.31196809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58293732" y3="-1.09892561" z3="9.24018948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3959747" y3="0.28310633" z3="8.50632711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.04806701" y3="-0.76848932" z3="7.17956205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52367957" y3="-0.44924803" z3="6.23267707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.28578774" y3="-1.8102486" z3="7.01468114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17528592" y3="0.11685187" z3="7.43551595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.90088717" y3="-0.04575272" z3="6.62037479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67810886" y3="-0.21554476" z3="8.36349412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86076168" y3="1.60981196" z3="7.53286608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23306995" y3="1.84676965" z3="8.40846058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78575514" y3="2.20548483" z3="7.62479283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32360422" y3="1.96188413" z3="6.63196115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.70886276" y3="-2.89397316" z3="7.03487037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0031994" y3="-2.34189081" z3="7.97323123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.17849419" y3="-1.14790752" z3="6.91700906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.75951039" y3="-0.37855445" z3="6.26001632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10779475" y3="3.20761984" z3="8.52117259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91981982" y3="3.66549164" z3="9.11324301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70639758" y3="3.97988367" z3="7.84347812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30210093" y3="2.92445752" z3="9.22193554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.60356256" y3="1.99162315" z3="7.74298095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.3839027" y3="2.30221003" z3="7.02329163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.77091448" y3="1.59060342" z3="7.14046526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.15998396" y3="0.9042611" z3="8.65667945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97012871" y3="1.33514987" z3="9.27826409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40279833" y3="0.54676969" z3="9.37470648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80545653" y3="-0.28879764" z3="7.9849709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.17972698" y3="-1.26074405" z3="8.71461311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.42835708" y3="-0.01782148" z3="7.1031558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4131,-1.9176,1.7744;-4.7042,-.927,2.1652;-4.8292,-2.0047,.7559;-3.3113,-1.9344,1.6887;-4.9139,-3.0513,2.6679;-4.7027,-4.0185,2.1771;-6.0149,-2.9902,2.7618;-4.294,-3.0798,4.0669;-3.1975,-3.2048,3.9845;-4.6729,-3.9597,4.6145;-4.5935,-1.8277,4.9059;-5.6888,-1.6714,4.9358;-4.1298,-.9344,4.4565;-4.1128,-1.9948,6.3207;-2.3086,-1.627,8.0649;-1.9851,-2.6646,7.8585;-2.9115,-1.6925,8.9893;-1.0754,-.7545,8.312;-.5829,-1.0989,9.2402;-1.396,.2831,8.5063;-.0481,-.7685,7.1796;-.5237,-.4492,6.2327;.2858,-1.8102,7.0147;1.1753,.1169,7.4355;1.9009,-.0458,6.6204;1.6781,-.2155,8.3635;.8608,1.6098,7.5329;.2331,1.8468,8.4085;1.7858,2.2055,7.6248;.3236,1.9619,6.632;-4.7089,-2.894,7.0349;-5.0032,-2.3419,7.9732;-3.1785,-1.1479,6.917;-2.7595,-.3786,6.26;-3.1078,3.2076,8.5212;-3.9198,3.6655,9.1132;-2.7064,3.9799,7.8435;-2.3021,2.9245,9.2219;-3.6036,1.9916,7.743;-4.3839,2.3022,7.0233;-2.7709,1.5906,7.1405;-4.16,.9043,8.6567;-4.9701,1.3351,9.2783;-3.4028,.5468,9.3747;-4.8055,-.2888,7.985;-5.1797,-1.2607,8.7146;-5.4284,-.0178,7.1032;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263590359900</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">0.001695522241 0.000379293917 0.031213019132 0.008423515435</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">-0.116801104 -0.000396814 0.000419220 0.001018717 0.001433868 0.002560357 0.002983422 0.003271080 0.004315555 0.004532089 0.005257828 0.005787411 0.006624108 0.007451450 0.008067329 0.008853399 0.009693122 0.009816139 0.011654927 0.013283978 0.014736624 0.018596060 0.019501199 0.021746969 0.023108287 0.025481331 0.026566484 0.028863105 0.031020586 0.039236247 0.040330588 0.040561745 0.043182038 0.047005419 0.047741410 0.051234741 0.051896385 0.052743574 0.053321549 0.053937712 0.055047854 0.057852434 0.058778449 0.060679738 0.063748711 0.065485856 0.066006508 0.067253729 0.072318694 0.075242658 0.077530988 0.078612929 0.082721656 0.083783568 0.086473734 0.087582231 0.093821174 0.095404533 0.097238517 0.106365586 0.109181192 0.112071976 0.114047278 0.116175236 0.116490708 0.118376448 0.124721899 0.128764519 0.132940765 0.136298603 0.141858299 0.144728439 0.149080030 0.149871051 0.155233611 0.160675493 0.177574456 0.182739634 0.187873932 0.190258127 0.200443297 0.204405562 0.209477514 0.212875330 0.218285832 0.229233597 0.233734843 0.250189748 0.262349001 0.268936640 0.288571868 0.300467269 0.306670279 0.339321796 0.370942919 0.393613453 0.407977015 0.459554519 0.510795419 0.555699341 0.572992667 0.610851732 0.627200561 0.656992212 0.699961438 0.758638366 0.772269237 0.776243054 0.779693352 0.791269991 0.793003088 0.796142279 0.810825257 0.825098641 0.829877666 0.848393680 0.851693496 0.863725098 0.878133184 0.893426868 0.903046205 0.906432366 0.911123203 0.922199086 0.923012951 0.932507183 0.941171164 0.962344709 0.989771980 1.004824180 1.035316774 1.042974473 1.083534887 1.091714655 1.295425668</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.40325838" y3="-1.9069314" z3="1.78126792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70743032" y3="-0.91986527" z3="2.17240839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.81151854" y3="-1.99227565" z3="0.75986149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.30043944" y3="-1.91273317" z3="1.70474853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.89635442" y3="-3.04929996" z3="2.667119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.67260073" y3="-4.01280662" z3="2.17456285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.99791977" y3="-3.00020072" z3="2.75503986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.28288308" y3="-3.07575152" z3="4.06892338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.18490481" y3="-3.18868386" z3="3.99130835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.65476185" y3="-3.96096226" z3="4.61280625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.59914037" y3="-1.83004953" z3="4.91032186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.69592042" y3="-1.68565343" z3="4.93723602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.14282427" y3="-0.9306863" z3="4.46481539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.11977426" y3="-1.99509435" z3="6.32579954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3138034" y3="-1.62778061" z3="8.06787555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.99249937" y3="-2.66646302" z3="7.86260363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91373582" y3="-1.69012776" z3="8.99369036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.07866594" y3="-0.75632837" z3="8.31051773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58515933" y3="-1.09940864" z3="9.23856455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39841244" y3="0.28251255" z3="8.50429205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05305191" y3="-0.7759692" z3="7.17619525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.52972534" y3="-0.46033303" z3="6.22793071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.27816981" y3="-1.81878159" z3="7.01763636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.17145064" y3="0.10983783" z3="7.42782824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.90491621" y3="-0.05748618" z3="6.61618698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67030686" y3="-0.21247315" z3="8.36204936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85790449" y3="1.60429604" z3="7.50866892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22730343" y3="1.84795067" z3="8.38213031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78238902" y3="2.20007472" z3="7.59357981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32084399" y3="1.94452091" z3="6.60454797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.71718053" y3="-2.89208816" z3="7.04104724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01027906" y3="-2.33916658" z3="7.97873986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.18460629" y3="-1.14874464" z3="6.92097929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.76593141" y3="-0.37970668" z3="6.26347782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10703804" y3="3.20814179" z3="8.5244434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91753593" y3="3.66652615" z3="9.11813509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70606847" y3="3.98017607" z3="7.84625219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30022642" y3="2.92462677" z3="9.22362765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.60485956" y3="1.99233074" z3="7.74678373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.38581644" y3="2.30330452" z3="7.02790202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.77304059" y3="1.59053733" z3="7.14335764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16148362" y3="0.90532862" z3="8.66089543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97034111" y3="1.33696507" z3="9.28371644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40386269" y3="0.54681098" z3="9.37817581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.80977534" y3="-0.28683607" z3="7.98993638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18561186" y3="-1.25667988" z3="8.72000825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43232692" y3="-0.01523588" z3="7.10735697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4033,-1.9069,1.7813;-4.7074,-.9199,2.1724;-4.8115,-1.9923,.7599;-3.3004,-1.9127,1.7047;-4.8964,-3.0493,2.6671;-4.6726,-4.0128,2.1746;-5.9979,-3.0002,2.755;-4.2829,-3.0758,4.0689;-3.1849,-3.1887,3.9913;-4.6548,-3.961,4.6128;-4.5991,-1.83,4.9103;-5.6959,-1.6857,4.9372;-4.1428,-.9307,4.4648;-4.1198,-1.9951,6.3258;-2.3138,-1.6278,8.0679;-1.9925,-2.6665,7.8626;-2.9137,-1.6901,8.9937;-1.0787,-.7563,8.3105;-.5852,-1.0994,9.2386;-1.3984,.2825,8.5043;-.0531,-.776,7.1762;-.5297,-.4603,6.2279;.2782,-1.8188,7.0176;1.1715,.1098,7.4278;1.9049,-.0575,6.6162;1.6703,-.2125,8.362;.8579,1.6043,7.5087;.2273,1.848,8.3821;1.7824,2.2001,7.5936;.3208,1.9445,6.6045;-4.7172,-2.8921,7.041;-5.0103,-2.3392,7.9787;-3.1846,-1.1487,6.921;-2.7659,-.3797,6.2635;-3.107,3.2081,8.5244;-3.9175,3.6665,9.1181;-2.7061,3.9802,7.8463;-2.3002,2.9246,9.2236;-3.6049,1.9923,7.7468;-4.3858,2.3033,7.0279;-2.773,1.5905,7.1434;-4.1615,.9053,8.6609;-4.9703,1.337,9.2837;-3.4039,.5468,9.3782;-4.8098,-.2868,7.9899;-5.1856,-1.2567,8.72;-5.4323,-.0152,7.1074;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263599482098</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">0.001460743625 0.000369902166 0.031396647962 0.008425841156</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">-0.116801485 -0.000450845 0.000420354 0.001027013 0.001458555 0.002591614 0.002987586 0.003283700 0.004319826 0.004558478 0.005275668 0.005791120 0.006625425 0.007454330 0.008134850 0.008962636 0.009756323 0.009825265 0.011672577 0.013287351 0.014740791 0.018599219 0.019512343 0.021790804 0.023110915 0.025484950 0.026577360 0.028865879 0.031020683 0.039245315 0.040341710 0.040563265 0.043210261 0.047015869 0.047741944 0.051235314 0.051899461 0.052747299 0.053321476 0.053942149 0.055050818 0.057881805 0.058779609 0.060783597 0.063781375 0.065499984 0.066083836 0.067273091 0.072321464 0.075256827 0.077538034 0.078630650 0.082729910 0.083796647 0.086478443 0.087592409 0.093823720 0.095440385 0.097237522 0.106367606 0.109185992 0.112072703 0.114079939 0.116182353 0.116495165 0.118377074 0.124722490 0.128793529 0.132943357 0.136307074 0.141878881 0.144729011 0.149084177 0.149872371 0.155233955 0.160675088 0.177575025 0.182738792 0.187879468 0.190271767 0.200446962 0.204410964 0.209487062 0.212883993 0.218290615 0.229234208 0.233742130 0.250216424 0.262352478 0.268937540 0.288608416 0.300480309 0.306738298 0.339409165 0.370954335 0.393615557 0.407985857 0.459558601 0.510797228 0.555703859 0.573015368 0.610851912 0.627408338 0.657047666 0.699982606 0.758654109 0.772273219 0.776258224 0.779707172 0.791279582 0.793003968 0.796150067 0.810837663 0.825103738 0.829893796 0.848405321 0.851693883 0.863778810 0.878214433 0.893442734 0.903265882 0.906436512 0.911266707 0.922206155 0.923152471 0.932623140 0.941188209 0.962361333 0.989787895 1.004841552 1.035335263 1.042976136 1.083613645 1.091749762 1.295486017</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.39142484" y3="-1.895826" z3="1.78619497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70816416" y3="-0.91365594" z3="2.1792104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.79479054" y3="-1.98574036" z3="0.76275648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.28858694" y3="-1.88839277" z3="1.71269128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.87775138" y3="-3.04567848" z3="2.66739121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.64120408" y3="-4.0051674" z3="2.17362801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.98063434" y3="-3.00758379" z3="2.74937883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.27125811" y3="-3.07131825" z3="4.07217804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.17145398" y3="-3.17398751" z3="4.00098625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.63772327" y3="-3.96245924" z3="4.61034118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60370012" y3="-1.83014482" z3="4.91498154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70233542" y3="-1.69729862" z3="4.93953583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.15593136" y3="-0.92562278" z3="4.47213209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.12614845" y3="-1.99351329" z3="6.3310823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.31898479" y3="-1.6257214" z3="8.07280445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00125935" y3="-2.66588536" z3="7.87050398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91809288" y3="-1.68346593" z3="8.99968261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08122953" y3="-0.75700948" z3="8.31034811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58837623" y3="-1.09372904" z3="9.2413059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39800036" y3="0.28392277" z3="8.49477548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.05575317" y3="-0.7869165" z3="7.17593272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.53364342" y3="-0.48003039" z3="6.22598918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2773577" y3="-1.83111124" z3="7.02331787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16858376" y3="0.10112567" z3="7.41497323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89113174" y3="-0.07469439" z3="6.60015363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.67416776" y3="-0.21619063" z3="8.34471067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85545692" y3="1.59549468" z3="7.48967705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22933895" y3="1.84702877" z3="8.36219706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78098866" y3="2.1916502" z3="7.57067539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31744718" y3="1.93317619" z3="6.58529413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72323417" y3="-2.89061829" z3="7.04674195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.01432019" y3="-2.33766667" z3="7.98480718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19005854" y3="-1.14739001" z3="6.92544362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77113532" y3="-0.37923357" z3="6.26714185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10922739" y3="3.20840815" z3="8.5262947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91852316" y3="3.66729172" z3="9.1217512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70896935" y3="3.98029302" z3="7.84731498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30151607" y3="2.92344117" z3="9.22455016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61085403" y3="1.99431521" z3="7.74945233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.39406001" y3="2.30739992" z3="7.03404914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.78226593" y3="1.59237872" z3="7.14222296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16458288" y3="0.90702179" z3="8.6650512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97145953" y3="1.33839142" z3="9.29055899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40457962" y3="0.54819853" z3="9.3795898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81418945" y3="-0.28485522" z3="7.9953597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.18850241" y3="-1.25591233" z3="8.72592306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.43803195" y3="-0.01338092" z3="7.11426919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3914,-1.8958,1.7862;-4.7082,-.9137,2.1792;-4.7948,-1.9857,.7628;-3.2886,-1.8884,1.7127;-4.8778,-3.0457,2.6674;-4.6412,-4.0052,2.1736;-5.9806,-3.0076,2.7494;-4.2713,-3.0713,4.0722;-3.1715,-3.174,4.001;-4.6377,-3.9625,4.6103;-4.6037,-1.8301,4.915;-5.7023,-1.6973,4.9395;-4.1559,-.9256,4.4721;-4.1261,-1.9935,6.3311;-2.319,-1.6257,8.0728;-2.0013,-2.6659,7.8705;-2.9181,-1.6835,8.9997;-1.0812,-.757,8.3103;-.5884,-1.0937,9.2413;-1.398,.2839,8.4948;-.0558,-.7869,7.1759;-.5336,-.48,6.226;.2774,-1.8311,7.0233;1.1686,.1011,7.415;1.8911,-.0747,6.6002;1.6742,-.2162,8.3447;.8555,1.5955,7.4897;.2293,1.847,8.3622;1.781,2.1917,7.5707;.3174,1.9332,6.5853;-4.7232,-2.8906,7.0467;-5.0143,-2.3377,7.9848;-3.1901,-1.1474,6.9254;-2.7711,-.3792,6.2671;-3.1092,3.2084,8.5263;-3.9185,3.6673,9.1218;-2.709,3.9803,7.8473;-2.3015,2.9234,9.2246;-3.6109,1.9943,7.7495;-4.3941,2.3074,7.034;-2.7823,1.5924,7.1422;-4.1646,.907,8.6651;-4.9715,1.3384,9.2906;-3.4046,.5482,9.3796;-4.8142,-.2849,7.9954;-5.1885,-1.2559,8.7259;-5.438,-.0134,7.1143;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263604034571</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">0.001571630239 0.000416774275 0.031592897252 0.008424009350</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">-0.116801690 -0.000636730 0.000422113 0.001043483 0.001481336 0.002611384 0.002997173 0.003355233 0.004318228 0.004597317 0.005349456 0.005793025 0.006628571 0.007454902 0.008225671 0.009134352 0.009804252 0.009915814 0.011724365 0.013293351 0.014741816 0.018607071 0.019524150 0.021834672 0.023110987 0.025488907 0.026577748 0.028866131 0.031022474 0.039258396 0.040347362 0.040566851 0.043229007 0.047031885 0.047742711 0.051236380 0.051903989 0.052750364 0.053321311 0.053948162 0.055051149 0.057926438 0.058783846 0.060872404 0.063817598 0.065505758 0.066167920 0.067295461 0.072323652 0.075294530 0.077548905 0.078659329 0.082755555 0.083805910 0.086486132 0.087597849 0.093826458 0.095456078 0.097238764 0.106370169 0.109198119 0.112073896 0.114125524 0.116195990 0.116504165 0.118380330 0.124722486 0.128823895 0.132946781 0.136313724 0.141880646 0.144731842 0.149090498 0.149878088 0.155237376 0.160674191 0.177573994 0.182759268 0.187914402 0.190315634 0.200450397 0.204419233 0.209486795 0.212887641 0.218332102 0.229234191 0.233749296 0.250288941 0.262354340 0.268943447 0.288705922 0.300493533 0.306822935 0.339488058 0.370988569 0.393620710 0.408030714 0.459580916 0.510815189 0.555719942 0.573118818 0.610856653 0.627623733 0.657164697 0.699985498 0.758654209 0.772275638 0.776260467 0.779715356 0.791335083 0.793004458 0.796153946 0.810852883 0.825127808 0.829944731 0.848405499 0.851694134 0.863783844 0.878349473 0.893457467 0.903445177 0.906439551 0.911496055 0.922231534 0.923268034 0.932687515 0.941205193 0.962364941 0.989806393 1.004851592 1.035343237 1.042992006 1.083684874 1.091828671 1.295519330</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.38313212" y3="-1.88680561" z3="1.79185707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71223022" y3="-0.90896201" z3="2.1855778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77887236" y3="-1.97578394" z3="0.76608349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2797023" y3="-1.86835921" z3="1.72569032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.86021692" y3="-3.0439731" z3="2.66692512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.61225901" y3="-3.99967581" z3="2.17042241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.96336459" y3="-3.01825509" z3="2.74577631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.25919897" y3="-3.06511142" z3="4.07427692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.15863369" y3="-3.15555757" z3="4.00556187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61824098" y3="-3.96039916" z3="4.61023135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60745302" y3="-1.82980794" z3="4.91925612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70674388" y3="-1.70820354" z3="4.93954542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16610077" y3="-0.91949179" z3="4.48089474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1317758" y3="-1.99315921" z3="6.33598489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32397365" y3="-1.62627517" z3="8.07660382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.00873218" y3="-2.66752373" z3="7.87475715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92187465" y3="-1.68213128" z3="9.0047972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08384967" y3="-0.75968835" z3="8.30918269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.58924363" y3="-1.09838035" z3="9.23809469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3971182" y3="0.28221613" z3="8.49549068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06278082" y3="-0.79400459" z3="7.17142682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54269391" y3="-0.49059246" z3="6.22112929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2668696" y3="-1.83894605" z3="7.02551734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16339795" y3="0.09419519" z3="7.40806293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89653214" y3="-0.08761795" z3="6.59917672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66181129" y3="-0.21443784" z3="8.34857157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85196735" y3="1.59018673" z3="7.4646338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22084888" y3="1.84892914" z3="8.33351899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77734464" y3="2.1859396" z3="7.54052431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31628956" y3="1.91736426" z3="6.55370123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.72982891" y3="-2.88974961" z3="7.05151616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0201892" y3="-2.3374157" z3="7.9897317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.19596922" y3="-1.14712522" z3="6.93066787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.77704998" y3="-0.37856007" z3="6.27253928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.10877414" y3="3.20933936" z3="8.52934377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91516037" y3="3.66916104" z3="9.127116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.70924033" y3="3.98096584" z3="7.84986815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29932428" y3="2.92339885" z3="9.2242083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61247694" y3="1.99483539" z3="7.75312424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.39660909" y3="2.30744854" z3="7.03834042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.78410309" y3="1.59229381" z3="7.14524759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16599802" y3="0.90806498" z3="8.66929934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97182587" y3="1.34009994" z3="9.29570533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40526819" y3="0.54907593" z3="9.38299906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.81754811" y3="-0.28375777" z3="8.00062286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1930803" y3="-1.25290513" z3="8.73206582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44190805" y3="-0.0115208" z3="7.11968291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3831,-1.8868,1.7919;-4.7122,-.909,2.1856;-4.7789,-1.9758,.7661;-3.2797,-1.8684,1.7257;-4.8602,-3.044,2.6669;-4.6123,-3.9997,2.1704;-5.9634,-3.0183,2.7458;-4.2592,-3.0651,4.0743;-3.1586,-3.1556,4.0056;-4.6182,-3.9604,4.6102;-4.6075,-1.8298,4.9193;-5.7067,-1.7082,4.9395;-4.1661,-.9195,4.4809;-4.1318,-1.9932,6.336;-2.324,-1.6263,8.0766;-2.0087,-2.6675,7.8748;-2.9219,-1.6821,9.0048;-1.0838,-.7597,8.3092;-.5892,-1.0984,9.2381;-1.3971,.2822,8.4955;-.0628,-.794,7.1714;-.5427,-.4906,6.2211;.2669,-1.8389,7.0255;1.1634,.0942,7.4081;1.8965,-.0876,6.5992;1.6618,-.2144,8.3486;.852,1.5902,7.4646;.2208,1.8489,8.3335;1.7773,2.1859,7.5405;.3163,1.9174,6.5537;-4.7298,-2.8897,7.0515;-5.0202,-2.3374,7.9897;-3.196,-1.1471,6.9307;-2.777,-.3786,6.2725;-3.1088,3.2093,8.5293;-3.9152,3.6692,9.1271;-2.7092,3.981,7.8499;-2.2993,2.9234,9.2242;-3.6125,1.9948,7.7531;-4.3966,2.3074,7.0383;-2.7841,1.5923,7.1452;-4.166,.9081,8.6693;-4.9718,1.3401,9.2957;-3.4053,.5491,9.383;-4.8175,-.2838,8.0006;-5.1931,-1.2529,8.7321;-5.4419,-.0115,7.1197;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263609667757</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">0.001604040384 0.000439036136 0.031118425495 0.008421753290</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">-0.116802058 -0.000628499 0.000422690 0.001050347 0.001497092 0.002614961 0.002999944 0.003428278 0.004316958 0.004625543 0.005467400 0.005794371 0.006647440 0.007454980 0.008303799 0.009274886 0.009815939 0.010120471 0.011814671 0.013300278 0.014739547 0.018615368 0.019533404 0.021871485 0.023112723 0.025490554 0.026580252 0.028873304 0.031024991 0.039266207 0.040349773 0.040572325 0.043238772 0.047053921 0.047745008 0.051237117 0.051911797 0.052751043 0.053321498 0.053956981 0.055066591 0.057974011 0.058803293 0.060943626 0.063845882 0.065508435 0.066226284 0.067321300 0.072326049 0.075334307 0.077560591 0.078702304 0.082790279 0.083812664 0.086502228 0.087602145 0.093827592 0.095456395 0.097242211 0.106372690 0.109211467 0.112077628 0.114153824 0.116206166 0.116509095 0.118382390 0.124723357 0.128857916 0.132954377 0.136318789 0.141881151 0.144735628 0.149098328 0.149886598 0.155245632 0.160673946 0.177574737 0.182814749 0.187976041 0.190393987 0.200451894 0.204427193 0.209493994 0.212894625 0.218393483 0.229236648 0.233802393 0.250392144 0.262355613 0.268946574 0.288739600 0.300495810 0.306865374 0.339689591 0.371062486 0.393623733 0.408062311 0.459623412 0.510844899 0.555748089 0.573256730 0.610860175 0.627907771 0.657227111 0.699995365 0.758672509 0.772275952 0.776302294 0.779715952 0.791452564 0.793004486 0.796158233 0.810874870 0.825189072 0.830028447 0.848405803 0.851696537 0.863787118 0.878523579 0.893478987 0.903568755 0.906440971 0.911758494 0.922243958 0.923525740 0.932706714 0.941247105 0.962381313 0.989867867 1.004902440 1.035395494 1.042995308 1.083726901 1.091845718 1.295526780</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.37109217" y3="-1.8751824" z3="1.79778958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71271023" y3="-0.90203366" z3="2.19245225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.76189608" y3="-1.96660323" z3="0.76958737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.26795451" y3="-1.84441629" z3="1.73681171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.842011" y3="-3.04027321" z3="2.66722414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.58114059" y3="-3.99190519" z3="2.17043933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.94592866" y3="-3.02534909" z3="2.73893761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24803168" y3="-3.06145895" z3="4.077395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1459149" y3="-3.14195834" z3="4.01555601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.60150555" y3="-3.96241357" z3="4.60790711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6122058" y3="-1.83166859" z3="4.92340932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71314786" y3="-1.72144108" z3="4.94203623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17951366" y3="-0.91664959" z3="4.48694247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13875705" y3="-1.99185359" z3="6.34089493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.32919416" y3="-1.62536534" z3="8.08041682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.01702792" y3="-2.66780336" z3="7.88107085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92419247" y3="-1.67639867" z3="9.00985621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08674901" y3="-0.76047827" z3="8.30902956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5928175" y3="-1.09214323" z3="9.24125196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39942201" y3="0.28327721" z3="8.48679494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06461088" y3="-0.80463779" z3="7.17187852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54548539" y3="-0.5095262" z3="6.21931807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26680139" y3="-1.85101523" z3="7.03186934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16095749" y3="0.08549713" z3="7.39570301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88367294" y3="-0.10357786" z3="6.58324815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66696972" y3="-0.21645213" z3="8.33019313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84939692" y3="1.58147872" z3="7.44510825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22352045" y3="1.84803076" z3="8.313465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77544103" y3="2.17810364" z3="7.51591048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31132269" y3="1.9033784" z3="6.53550447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73753154" y3="-2.88703559" z3="7.05731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02566925" y3="-2.33414266" z3="7.99529084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20137846" y3="-1.14671219" z3="6.93427345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78239326" y3="-0.37927164" z3="6.27521431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11111621" y3="3.21025597" z3="8.53141197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91729163" y3="3.66900255" z3="9.13144356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71429436" y3="3.98256195" z3="7.85096147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.29980968" y3="2.92478248" z3="9.22511405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.61700297" y3="1.99656482" z3="7.75644872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.40267723" y3="2.31034417" z3="7.04408667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.79105118" y3="1.59383867" z3="7.14606468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.16857171" y3="0.90959546" z3="8.67376628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97254205" y3="1.34159423" z3="9.30253654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40624833" y3="0.54958225" z3="9.38535587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82234721" y3="-0.28118242" z3="8.005811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19747537" y3="-1.25081333" z3="8.73713382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.44685713" y3="-0.00878842" z3="7.12512678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3711,-1.8752,1.7978;-4.7127,-.902,2.1925;-4.7619,-1.9666,.7696;-3.268,-1.8444,1.7368;-4.842,-3.0403,2.6672;-4.5811,-3.9919,2.1704;-5.9459,-3.0253,2.7389;-4.248,-3.0615,4.0774;-3.1459,-3.142,4.0156;-4.6015,-3.9624,4.6079;-4.6122,-1.8317,4.9234;-5.7131,-1.7214,4.942;-4.1795,-.9166,4.4869;-4.1388,-1.9919,6.3409;-2.3292,-1.6254,8.0804;-2.017,-2.6678,7.8811;-2.9242,-1.6764,9.0099;-1.0867,-.7605,8.309;-.5928,-1.0921,9.2413;-1.3994,.2833,8.4868;-.0646,-.8046,7.1719;-.5455,-.5095,6.2193;.2668,-1.851,7.0319;1.161,.0855,7.3957;1.8837,-.1036,6.5832;1.667,-.2165,8.3302;.8494,1.5815,7.4451;.2235,1.848,8.3135;1.7754,2.1781,7.5159;.3113,1.9034,6.5355;-4.7375,-2.887,7.0573;-5.0257,-2.3341,7.9953;-3.2014,-1.1467,6.9343;-2.7824,-.3793,6.2752;-3.1111,3.2103,8.5314;-3.9173,3.669,9.1314;-2.7143,3.9826,7.851;-2.2998,2.9248,9.2251;-3.617,1.9966,7.7564;-4.4027,2.3103,7.0441;-2.7911,1.5938,7.1461;-4.1686,.9096,8.6738;-4.9725,1.3416,9.3025;-3.4062,.5496,9.3854;-4.8223,-.2812,8.0058;-5.1975,-1.2508,8.7371;-5.4469,-.0088,7.1251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263618414940</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">0.001372084311 0.000363748390 0.029959302010 0.008414573212</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">-0.116802580 -0.000400505 0.000422560 0.001050196 0.001497169 0.002614092 0.003000262 0.003446507 0.004317617 0.004640829 0.005557558 0.005795746 0.006675397 0.007455562 0.008351662 0.009340798 0.009823183 0.010271716 0.011911627 0.013310289 0.014737901 0.018625539 0.019539921 0.021873548 0.023115467 0.025498093 0.026588903 0.028888090 0.031026572 0.039266838 0.040351624 0.040576637 0.043239769 0.047064917 0.047748258 0.051237482 0.051919024 0.052751180 0.053323570 0.053962202 0.055091001 0.057996319 0.058820787 0.060995559 0.063863762 0.065515160 0.066248572 0.067336922 0.072328322 0.075377529 0.077566553 0.078736026 0.082821597 0.083817945 0.086512810 0.087604045 0.093829809 0.095458941 0.097255718 0.106376355 0.109230331 0.112081885 0.114176726 0.116221685 0.116516400 0.118383631 0.124725564 0.128869579 0.132958008 0.136327226 0.141881811 0.144741129 0.149104037 0.149889998 0.155250950 0.160674496 0.177573681 0.182862288 0.188031167 0.190470207 0.200454673 0.204432549 0.209524121 0.212897968 0.218470590 0.229236664 0.233821366 0.250462945 0.262355657 0.268950610 0.288823615 0.300496683 0.306884511 0.339788350 0.371107632 0.393627560 0.408138262 0.459658713 0.510860559 0.555770954 0.573434039 0.610864301 0.628051365 0.657293355 0.700001270 0.758721070 0.772277046 0.776390497 0.779720833 0.791552739 0.793004504 0.796166445 0.810888956 0.825242347 0.830078679 0.848408597 0.851696647 0.863830424 0.878670497 0.893541431 0.903635616 0.906442417 0.912002319 0.922263991 0.923648611 0.932722349 0.941348592 0.962384483 0.989905871 1.004914008 1.035421309 1.043016936 1.083734411 1.091869993 1.295528544</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.36207797" y3="-1.8650276" z3="1.80338279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71581255" y3="-0.89666339" z3="2.19918721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.74576737" y3="-1.95751538" z3="0.77322704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.25877069" y3="-1.82249498" z3="1.7478271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8238328" y3="-3.03705105" z3="2.66729133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55118129" y3="-3.98435605" z3="2.168064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92815553" y3="-3.03417676" z3="2.73512479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23593283" y3="-3.05516317" z3="4.08017545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13303856" y3="-3.1245142" z3="4.02241269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.58297073" y3="-3.96070095" z3="4.60706556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61558987" y3="-1.83089424" z3="4.92805111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71718689" y3="-1.73149404" z3="4.94200107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1894325" y3="-0.91028614" z3="4.49643901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14366438" y3="-1.99143637" z3="6.34621879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33380263" y3="-1.6242111" z3="8.08527514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02471939" y3="-2.66804449" z3="7.88763789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92901841" y3="-1.67254073" z3="9.01584397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08873195" y3="-0.76244592" z3="8.30773532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59362328" y3="-1.09390713" z3="9.23900319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39646295" y3="0.28276085" z3="8.48344309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07065349" y3="-0.81347098" z3="7.16779664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5533414" y3="-0.52312678" z3="6.21504522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25830984" y3="-1.86066575" z3="7.03449903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15673926" y3="0.07712257" z3="7.38693841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88582713" y3="-0.11909098" z3="6.57900561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65774261" y3="-0.21736563" z3="8.32973364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84688863" y3="1.57388596" z3="7.42117039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21667349" y3="1.84731483" z3="8.28589628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77297861" y3="2.1697013" z3="7.48739374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31153362" y3="1.88817727" z3="6.50561765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74227809" y3="-2.88711014" z3="7.06254049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02949331" y3="-2.33482664" z3="8.00095759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20697859" y3="-1.14560445" z3="6.93982379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78795195" y3="-0.37789655" z3="6.28075822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11314252" y3="3.21129288" z3="8.53371456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91657343" y3="3.67160503" z3="9.13503427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.71584326" y3="3.98265134" z3="7.85255924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30106211" y3="2.92433809" z3="9.22551267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.62172589" y3="1.99795828" z3="7.75936376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.40918907" y3="2.31204007" z3="7.04889683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.79706512" y3="1.59521073" z3="7.14678157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17104687" y3="0.91091372" z3="8.67781557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97374493" y3="1.34272958" z3="9.30840015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.406711" y3="0.55156412" z3="9.38748401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82564415" y3="-0.28048082" z3="8.01135619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20027372" y3="-1.24945482" z3="8.7438818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45168575" y3="-0.00791209" z3="7.13196795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3621,-1.865,1.8034;-4.7158,-.8967,2.1992;-4.7458,-1.9575,.7732;-3.2588,-1.8225,1.7478;-4.8238,-3.0371,2.6673;-4.5512,-3.9844,2.1681;-5.9282,-3.0342,2.7351;-4.2359,-3.0552,4.0802;-3.133,-3.1245,4.0224;-4.583,-3.9607,4.6071;-4.6156,-1.8309,4.9281;-5.7172,-1.7315,4.942;-4.1894,-.9103,4.4964;-4.1437,-1.9914,6.3462;-2.3338,-1.6242,8.0853;-2.0247,-2.668,7.8876;-2.929,-1.6725,9.0158;-1.0887,-.7624,8.3077;-.5936,-1.0939,9.239;-1.3965,.2828,8.4834;-.0707,-.8135,7.1678;-.5533,-.5231,6.215;.2583,-1.8607,7.0345;1.1567,.0771,7.3869;1.8858,-.1191,6.579;1.6577,-.2174,8.3297;.8469,1.5739,7.4212;.2167,1.8473,8.2859;1.773,2.1697,7.4874;.3115,1.8882,6.5056;-4.7423,-2.8871,7.0625;-5.0295,-2.3348,8.001;-3.207,-1.1456,6.9398;-2.788,-.3779,6.2808;-3.1131,3.2113,8.5337;-3.9166,3.6716,9.135;-2.7158,3.9827,7.8526;-2.3011,2.9243,9.2255;-3.6217,1.998,7.7594;-4.4092,2.312,7.0489;-2.7971,1.5952,7.1468;-4.171,.9109,8.6778;-4.9737,1.3427,9.3084;-3.4067,.5516,9.3875;-4.8256,-.2805,8.0114;-5.2003,-1.2495,8.7439;-5.4517,-.0079,7.132;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263625384457</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">0.001069924785 0.000289460183 0.031064010309 0.008433852957</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">-0.116803020 -0.000202883 0.000422209 0.001049950 0.001497240 0.002614734 0.002999980 0.003450815 0.004316815 0.004646638 0.005608378 0.005797976 0.006701813 0.007455609 0.008379622 0.009368225 0.009831578 0.010338520 0.011965336 0.013317496 0.014736392 0.018629467 0.019543326 0.021875463 0.023117911 0.025506944 0.026597041 0.028901408 0.031026927 0.039267825 0.040352750 0.040579810 0.043241164 0.047071636 0.047751379 0.051239255 0.051925645 0.052751245 0.053327785 0.053964245 0.055126210 0.058003281 0.058831030 0.061022258 0.063869387 0.065527237 0.066252240 0.067344433 0.072332224 0.075390604 0.077568101 0.078756943 0.082834753 0.083820165 0.086520267 0.087606050 0.093830580 0.095466257 0.097283131 0.106380449 0.109240297 0.112086503 0.114181200 0.116225954 0.116520117 0.118384012 0.124727021 0.128875297 0.132962756 0.136334044 0.141885871 0.144741777 0.149106796 0.149890690 0.155253032 0.160676240 0.177573689 0.182886991 0.188057767 0.190518141 0.200460664 0.204435101 0.209549760 0.212904090 0.218500307 0.229237524 0.233868827 0.250499847 0.262358563 0.268950828 0.288861252 0.300499035 0.306886735 0.339906651 0.371133588 0.393628642 0.408161298 0.459687886 0.510862396 0.555786708 0.573517028 0.610864401 0.628131819 0.657295136 0.700004397 0.758769371 0.772281422 0.776463999 0.779734374 0.791611428 0.793004643 0.796170067 0.810900311 0.825278066 0.830095851 0.848409557 0.851697407 0.863883602 0.878760275 0.893562263 0.903658370 0.906443202 0.912133951 0.922266430 0.923791425 0.932724586 0.941403045 0.962399164 0.989946892 1.004936025 1.035459272 1.043018827 1.083736143 1.091871622 1.295542192</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.35079664" y3="-1.85429586" z3="1.80935757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71705268" y3="-0.89087159" z3="2.20566078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.72868381" y3="-1.94758303" z3="0.77671193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.24788624" y3="-1.7999645" z3="1.76028998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.80524065" y3="-3.03387391" z3="2.66744994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52011727" y3="-3.97702272" z3="2.16736315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90971622" y3="-3.04255884" z3="2.7292411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22422" y3="-3.0502261" z3="4.08312153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12039233" y3="-3.10861584" z3="4.03037234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56463856" y3="-3.96042608" z3="4.60622277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61980434" y3="-1.83204179" z3="4.93218717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72241809" y3="-1.74415234" z3="4.94406009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20188464" y3="-0.90688492" z3="4.50239917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15058668" y3="-1.98986417" z3="6.35110939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33892462" y3="-1.62447086" z3="8.08877238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03280367" y3="-2.66935002" z3="7.8927164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93022584" y3="-1.6686731" z3="9.02086915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09165862" y3="-0.76393114" z3="8.30708737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59669067" y3="-1.09024759" z3="9.24056668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39921619" y3="0.28289392" z3="8.4771767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07366479" y3="-0.82358138" z3="7.16695329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55746354" y3="-0.54072827" z3="6.21208938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25545741" y3="-1.872061" z3="7.04058388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15376755" y3="0.06816447" z3="7.37571672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87754963" y3="-0.13503824" z3="6.56658265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65897902" y3="-0.21871296" z3="8.31641435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84413559" y3="1.56523913" z3="7.39936195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21791068" y3="1.84653276" z3="8.26314644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77075748" y3="2.16192307" z3="7.46019805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30650914" y3="1.8720544" z3="6.48401401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7507086" y3="-2.88382944" z3="7.06789213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03586362" y3="-2.33164218" z3="8.00632025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21241986" y3="-1.14538935" z3="6.94403546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79322813" y3="-0.37838047" z3="6.28442822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.11597061" y3="3.2131221" z3="8.53631348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9189544" y3="3.67141696" z3="9.14091066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72269301" y3="3.98605883" z3="7.85447205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30103795" y3="2.92713885" z3="9.22522755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.62557742" y3="1.99958444" z3="7.76307665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.41470924" y3="2.31349865" z3="7.05458481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80234392" y3="1.59704622" z3="7.14864122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17294975" y3="0.91235811" z3="8.68253416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97384219" y3="1.34417002" z3="9.31528365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40710905" y3="0.55222223" z3="9.39032814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83000142" y3="-0.27808593" z3="8.01692134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20515959" y3="-1.24638155" z3="8.749458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45589567" y3="-0.0052017" z3="7.13712775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3508,-1.8543,1.8094;-4.7171,-.8909,2.2057;-4.7287,-1.9476,.7767;-3.2479,-1.8,1.7603;-4.8052,-3.0339,2.6674;-4.5201,-3.977,2.1674;-5.9097,-3.0426,2.7292;-4.2242,-3.0502,4.0831;-3.1204,-3.1086,4.0304;-4.5646,-3.9604,4.6062;-4.6198,-1.832,4.9322;-5.7224,-1.7442,4.9441;-4.2019,-.9069,4.5024;-4.1506,-1.9899,6.3511;-2.3389,-1.6245,8.0888;-2.0328,-2.6694,7.8927;-2.9302,-1.6687,9.0209;-1.0917,-.7639,8.3071;-.5967,-1.0902,9.2406;-1.3992,.2829,8.4772;-.0737,-.8236,7.167;-.5575,-.5407,6.2121;.2555,-1.8721,7.0406;1.1538,.0682,7.3757;1.8775,-.135,6.5666;1.659,-.2187,8.3164;.8441,1.5652,7.3994;.2179,1.8465,8.2631;1.7708,2.1619,7.4602;.3065,1.8721,6.484;-4.7507,-2.8838,7.0679;-5.0359,-2.3316,8.0063;-3.2124,-1.1454,6.944;-2.7932,-.3784,6.2844;-3.116,3.2131,8.5363;-3.919,3.6714,9.1409;-2.7227,3.9861,7.8545;-2.301,2.9271,9.2252;-3.6256,1.9996,7.7631;-4.4147,2.3135,7.0546;-2.8023,1.597,7.1486;-4.1729,.9124,8.6825;-4.9738,1.3442,9.3153;-3.4071,.5522,9.3903;-4.83,-.2781,8.0169;-5.2052,-1.2464,8.7495;-5.4559,-.0052,7.1371;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263629794378</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">0.000819408108 0.000218192205 0.030115674217 0.008428450890</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">-0.116803302 -0.000113161 0.000422415 0.001052197 0.001495725 0.002615038 0.002999780 0.003449957 0.004317118 0.004653645 0.005640975 0.005803329 0.006724831 0.007456040 0.008394078 0.009381199 0.009838309 0.010350810 0.011993145 0.013324189 0.014734472 0.018631643 0.019546093 0.021887609 0.023121837 0.025525331 0.026605942 0.028912774 0.031027115 0.039271686 0.040353606 0.040581713 0.043246967 0.047073193 0.047755573 0.051241108 0.051929053 0.052752561 0.053334907 0.053964250 0.055149987 0.058003872 0.058833028 0.061037268 0.063871103 0.065532169 0.066252582 0.067346855 0.072336742 0.075401423 0.077568529 0.078765425 0.082841414 0.083823269 0.086524734 0.087607880 0.093832501 0.095469660 0.097303285 0.106384231 0.109250457 0.112088546 0.114184791 0.116231497 0.116524107 0.118384929 0.124727896 0.128875719 0.132964509 0.136342568 0.141889638 0.144742712 0.149107415 0.149891188 0.155253291 0.160678200 0.177572424 0.182893786 0.188067118 0.190540927 0.200466420 0.204435723 0.209582982 0.212907416 0.218520599 0.229237449 0.233878023 0.250513622 0.262358382 0.268951292 0.288904605 0.300499681 0.306888805 0.339930427 0.371137748 0.393632853 0.408209604 0.459707385 0.510862527 0.555793645 0.573579166 0.610864469 0.628144583 0.657296849 0.700018930 0.758796894 0.772286616 0.776514467 0.779750231 0.791634658 0.793004661 0.796174284 0.810905634 0.825285905 0.830096892 0.848409972 0.851697687 0.863944177 0.878808706 0.893592355 0.903667005 0.906443884 0.912220299 0.922271986 0.923815212 0.932730519 0.941461845 0.962402243 0.989953602 1.004939314 1.035462069 1.043030105 1.083754217 1.091872788 1.295574490</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.3407262" y3="-1.84222894" z3="1.81575085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71887263" y3="-0.88376274" z3="2.21308803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71197918" y3="-1.93691686" z3="0.78111229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23813484" y3="-1.77619048" z3="1.77202316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78725231" y3="-3.02895564" z3="2.66800746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.4900016" y3="-3.96734749" z3="2.16635809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89204581" y3="-3.04895071" z3="2.72426723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21287146" y3="-3.04445061" z3="4.08645151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10824569" y3="-3.092883" z3="4.03982259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54790392" y3="-3.95979895" z3="4.6043894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62355263" y3="-1.83215094" z3="4.93696765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72691063" y3="-1.75465484" z3="4.94448932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21245678" y3="-0.90169826" z3="4.51203636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1555825" y3="-1.98985885" z3="6.35655338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34311018" y3="-1.62282948" z3="8.09341157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03961462" y3="-2.66895692" z3="7.89923458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93485021" y3="-1.6643214" z3="9.02651602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09337926" y3="-0.76520859" z3="8.30600786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59774984" y3="-1.08900414" z3="9.23970221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3963367" y3="0.28314944" z3="8.47111266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07810248" y3="-0.83339532" z3="7.16434091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56344028" y3="-0.55643422" z3="6.20889261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24963553" y3="-1.88285018" z3="7.04466953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15052813" y3="0.05900331" z3="7.36624592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87670729" y3="-0.15137445" z3="6.55993016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65359263" y3="-0.22061036" z3="8.31167622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84222693" y3="1.55644388" z3="7.37674885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21173492" y3="1.84454674" z3="8.2363052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76894276" y3="2.15239996" z3="7.43414346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30797854" y3="1.85646165" z3="6.45594948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75500647" y3="-2.88435594" z3="7.07365799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03851814" y3="-2.33249292" z3="8.01252867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21777553" y3="-1.14450486" z3="6.94895913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79882411" y3="-0.37756069" z3="6.28896877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1194318" y3="3.2143764" z3="8.53683605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.91969669" y3="3.67441712" z3="9.14250858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72636904" y3="3.98574122" z3="7.85340395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30343576" y3="2.92783877" z3="9.22427778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63186429" y3="2.00100209" z3="7.7654562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42308073" y3="2.31496573" z3="7.05908307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8104118" y3="1.59836949" z3="7.14856944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17604985" y3="0.91374345" z3="8.68669668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97565221" y3="1.34505437" z3="9.32154177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40774187" y3="0.55468894" z3="9.39227628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83355304" y3="-0.27761028" z3="8.02288444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20677613" y3="-1.24636441" z3="8.75657302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46152353" y3="-0.00514282" z3="7.14492546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3407,-1.8422,1.8158;-4.7189,-.8838,2.2131;-4.712,-1.9369,.7811;-3.2381,-1.7762,1.772;-4.7873,-3.029,2.668;-4.49,-3.9673,2.1664;-5.892,-3.049,2.7243;-4.2129,-3.0445,4.0865;-3.1082,-3.0929,4.0398;-4.5479,-3.9598,4.6044;-4.6236,-1.8322,4.937;-5.7269,-1.7547,4.9445;-4.2125,-.9017,4.512;-4.1556,-1.9899,6.3566;-2.3431,-1.6228,8.0934;-2.0396,-2.669,7.8992;-2.9349,-1.6643,9.0265;-1.0934,-.7652,8.306;-.5977,-1.089,9.2397;-1.3963,.2831,8.4711;-.0781,-.8334,7.1643;-.5634,-.5564,6.2089;.2496,-1.8829,7.0447;1.1505,.059,7.3662;1.8767,-.1514,6.5599;1.6536,-.2206,8.3117;.8422,1.5564,7.3767;.2117,1.8445,8.2363;1.7689,2.1524,7.4341;.308,1.8565,6.4559;-4.755,-2.8844,7.0737;-5.0385,-2.3325,8.0125;-3.2178,-1.1445,6.949;-2.7988,-.3776,6.289;-3.1194,3.2144,8.5368;-3.9197,3.6744,9.1425;-2.7264,3.9857,7.8534;-2.3034,2.9278,9.2243;-3.6319,2.001,7.7655;-4.4231,2.315,7.0591;-2.8104,1.5984,7.1486;-4.176,.9137,8.6867;-4.9757,1.3451,9.3215;-3.4077,.5547,9.3923;-4.8336,-.2776,8.0229;-5.2068,-1.2464,8.7566;-5.4615,-.0051,7.1449;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263631372246</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">0.000650009295 0.000212645129 0.030478330410 0.008418749772</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">-0.116803434 -0.000088398 0.000422404 0.001057092 0.001494955 0.002614326 0.002999911 0.003449934 0.004316672 0.004660777 0.005658617 0.005815606 0.006743019 0.007457013 0.008403367 0.009390470 0.009845005 0.010351416 0.012002537 0.013329235 0.014732825 0.018632531 0.019548109 0.021907334 0.023125180 0.025544142 0.026612381 0.028919065 0.031027709 0.039276241 0.040355183 0.040584371 0.043255617 0.047074543 0.047759388 0.051245203 0.051932703 0.052753741 0.053343614 0.053965523 0.055177659 0.058004370 0.058834320 0.061044922 0.063871433 0.065536582 0.066253130 0.067348094 0.072343120 0.075401261 0.077568612 0.078770031 0.082843595 0.083824968 0.086529204 0.087610462 0.093833320 0.095472646 0.097325965 0.106388543 0.109254897 0.112090061 0.114185502 0.116236618 0.116532485 0.118387742 0.124727995 0.128876427 0.132967554 0.136347915 0.141899154 0.144742839 0.149107469 0.149892543 0.155253453 0.160679924 0.177572076 0.182896055 0.188068770 0.190553477 0.200472369 0.204437663 0.209603532 0.212911619 0.218522674 0.229237574 0.233909021 0.250522789 0.262360254 0.268952414 0.288949366 0.300500508 0.306899234 0.339971739 0.371139761 0.393637125 0.408220166 0.459730263 0.510862372 0.555802597 0.573596235 0.610864778 0.628152524 0.657311833 0.700025295 0.758814837 0.772292155 0.776540094 0.779756964 0.791646184 0.793004709 0.796177184 0.810911345 0.825291822 0.830096981 0.848413800 0.851697760 0.863979607 0.878839947 0.893600272 0.903669877 0.906446909 0.912264214 0.922274110 0.923856197 0.932731152 0.941486965 0.962413355 0.989963913 1.004942201 1.035464968 1.043031782 1.083790387 1.091880490 1.295612361</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33017718" y3="-1.83226676" z3="1.82137183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72037789" y3="-0.87897826" z3="2.21919849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69514738" y3="-1.92736884" z3="0.78437967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22813562" y3="-1.75482738" z3="1.78399278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7685757" y3="-3.0257536" z3="2.66813102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.45952327" y3="-3.95991144" z3="2.16513918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87316992" y3="-3.05739291" z3="2.71938056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20098592" y3="-3.03849754" z3="4.08931275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09587023" y3="-3.07564749" z3="4.04638772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52888929" y3="-3.95772372" z3="4.6044719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62711134" y3="-1.83233689" z3="4.94127937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73097313" y3="-1.76615068" z3="4.94651406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22388978" y3="-0.89756932" z3="4.51818455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16194677" y3="-1.98801869" z3="6.36159686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34783577" y3="-1.62363792" z3="8.09730707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04781516" y3="-2.67085798" z3="7.90472886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93542752" y3="-1.66100864" z3="9.03202211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09587692" y3="-0.76772835" z3="8.30508527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60016066" y3="-1.08773049" z3="9.24029894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39821744" y3="0.28217405" z3="8.46604644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08159484" y3="-0.84367781" z3="7.16258781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56823163" y3="-0.57395539" z3="6.20548207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.245833" y3="-1.89414308" z3="7.05017603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14740062" y3="0.04977975" z3="7.35548449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87090923" y3="-0.16774195" z3="6.54945586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65264801" y3="-0.2220123" z3="8.30115675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83940623" y3="1.54735645" z3="7.35418198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21273782" y3="1.84296975" z3="8.21299148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76643007" y3="2.14403428" z3="7.40573978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30261449" y3="1.83973321" z3="6.43353629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76327738" y3="-2.88080991" z3="7.07879642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04481173" y3="-2.32944573" z3="8.01799925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22283222" y3="-1.1441967" z3="6.95392637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80336343" y3="-0.37774937" z3="6.29369906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12339858" y3="3.21696898" z3="8.53944719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92356994" y3="3.67398814" z3="9.1489255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.7348522" y3="3.99086615" z3="7.85575073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30424929" y3="2.93157664" z3="9.22366192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63626861" y3="2.00308852" z3="7.76860359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42982365" y3="2.31662085" z3="7.06492906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81635109" y3="1.60132672" z3="7.14916877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17740336" y3="0.91519529" z3="8.69101682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97507737" y3="1.34611566" z3="9.32839521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40701384" y3="0.55592835" z3="9.39431556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83705637" y3="-0.27562455" z3="8.02848246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21121803" y3="-1.24271816" z3="8.76267405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46496306" y3="-0.00290366" z3="7.14993792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3302,-1.8323,1.8214;-4.7204,-.879,2.2192;-4.6951,-1.9274,.7844;-3.2281,-1.7548,1.784;-4.7686,-3.0258,2.6681;-4.4595,-3.9599,2.1651;-5.8732,-3.0574,2.7194;-4.201,-3.0385,4.0893;-3.0959,-3.0756,4.0464;-4.5289,-3.9577,4.6045;-4.6271,-1.8323,4.9413;-5.731,-1.7662,4.9465;-4.2239,-.8976,4.5182;-4.1619,-1.988,6.3616;-2.3478,-1.6236,8.0973;-2.0478,-2.6709,7.9047;-2.9354,-1.661,9.032;-1.0959,-.7677,8.3051;-.6002,-1.0877,9.2403;-1.3982,.2822,8.466;-.0816,-.8437,7.1626;-.5682,-.574,6.2055;.2458,-1.8941,7.0502;1.1474,.0498,7.3555;1.8709,-.1677,6.5495;1.6526,-.222,8.3012;.8394,1.5474,7.3542;.2127,1.843,8.213;1.7664,2.144,7.4057;.3026,1.8397,6.4335;-4.7633,-2.8808,7.0788;-5.0448,-2.3294,8.018;-3.2228,-1.1442,6.9539;-2.8034,-.3777,6.2937;-3.1234,3.217,8.5394;-3.9236,3.674,9.1489;-2.7349,3.9909,7.8558;-2.3042,2.9316,9.2237;-3.6363,2.0031,7.7686;-4.4298,2.3166,7.0649;-2.8164,1.6013,7.1492;-4.1774,.9152,8.691;-4.9751,1.3461,9.3284;-3.407,.5559,9.3943;-4.8371,-.2756,8.0285;-5.2112,-1.2427,8.7627;-5.465,-.0029,7.1499;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263631467524</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">0.000865223703 0.000202312265 0.029330243324 0.008412097109</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">-0.116804035 -0.000095761 0.000422897 0.001068014 0.001494193 0.002615118 0.003000154 0.003450447 0.004317412 0.004672776 0.005670311 0.005840554 0.006758441 0.007459243 0.008408119 0.009398099 0.009847266 0.010348715 0.012008258 0.013333803 0.014732342 0.018634520 0.019550119 0.021934436 0.023129808 0.025572011 0.026617705 0.028924472 0.031029339 0.039279666 0.040355637 0.040586754 0.043270717 0.047075740 0.047766168 0.051248287 0.051934093 0.052756665 0.053355335 0.053970891 0.055195415 0.058006194 0.058836588 0.061051514 0.063871591 0.065538086 0.066254104 0.067348725 0.072350732 0.075401875 0.077568812 0.078771677 0.082845267 0.083827687 0.086536754 0.087614228 0.093835197 0.095473674 0.097338953 0.106392202 0.109259555 0.112090769 0.114186494 0.116240974 0.116539020 0.118390636 0.124728221 0.128878799 0.132969433 0.136354297 0.141905905 0.144743094 0.149107429 0.149894395 0.155253509 0.160681912 0.177570826 0.182896767 0.188069110 0.190560918 0.200476937 0.204438689 0.209625921 0.212914704 0.218524718 0.229238054 0.233916989 0.250528554 0.262360169 0.268952630 0.288979553 0.300504056 0.306914844 0.339979821 0.371140056 0.393650448 0.408247707 0.459750019 0.510862310 0.555810181 0.573610559 0.610865087 0.628153061 0.657321876 0.700050769 0.758825722 0.772297034 0.776557428 0.779760109 0.791650954 0.793006289 0.796180165 0.810915103 0.825293881 0.830098925 0.848415084 0.851698902 0.864008916 0.878856241 0.893613324 0.903671599 0.906450463 0.912309666 0.922275452 0.923860793 0.932733953 0.941516389 0.962416066 0.989964558 1.004952492 1.035474422 1.043040032 1.083859486 1.091882018 1.295677055</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31936812" y3="-1.81893392" z3="1.82863777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72100776" y3="-0.8706288" z3="2.22728199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67786518" y3="-1.91470455" z3="0.78953365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21797133" y3="-1.73050256" z3="1.79730953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.75115344" y3="-3.01975527" z3="2.66899205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.43019303" y3="-3.94890249" z3="2.16491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.85578649" y3="-3.06189454" z3="2.71361539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19055044" y3="-3.03325778" z3="4.09295256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.0847539" y3="-3.06130901" z3="4.05725135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51375589" y3="-3.95788744" z3="4.60206998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63132575" y3="-1.83346339" z3="4.94602519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73582899" y3="-1.77729105" z3="4.94716655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2350048" y3="-0.89367406" z3="4.52758421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16726506" y3="-1.98862231" z3="6.36694336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35184665" y3="-1.62197021" z3="8.10115263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05335072" y3="-2.67012151" z3="7.90983291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93990077" y3="-1.65744856" z3="9.03681039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09792695" y3="-0.76785276" z3="8.30412805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60179458" y3="-1.08385789" z3="9.24023538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39682905" y3="0.28342434" z3="8.4587914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0854093" y3="-0.85299103" z3="7.16103016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57322217" y3="-0.58931988" z3="6.20293605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24077114" y3="-1.9044875" z3="7.05544762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1446896" y3="0.04062744" z3="7.34627139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86892625" y3="-0.18394491" z3="6.54225955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64910451" y3="-0.22408439" z3="8.29494861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83840499" y3="1.5384687" z3="7.33225272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20687213" y3="1.84134374" z3="8.18590594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76592274" y3="2.13413036" z3="7.38168312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30613518" y3="1.82400154" z3="6.40572782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76749633" y3="-2.88201321" z3="7.08474637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04709382" y3="-2.3308048" z3="8.02440198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22833993" y3="-1.14374717" z3="6.95815933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80954237" y3="-0.37750182" z3="6.29720143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12713627" y3="3.21801659" z3="8.53854932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9238309" y3="3.67740373" z3="9.14910257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73973502" y3="3.98939881" z3="7.85216849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30627653" y3="2.9329141" z3="9.22062383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64279631" y3="2.00370516" z3="7.77107224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43816871" y3="2.31640676" z3="7.06878139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82429799" y3="1.60144024" z3="7.1499994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18095604" y3="0.91637049" z3="8.69566753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97739093" y3="1.34702994" z3="9.33486459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.408276" y3="0.55823874" z3="9.39700761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84108047" y3="-0.27535534" z3="8.03491409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.2124648" y3="-1.24394684" z3="8.76994234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47131778" y3="-0.0033084" z3="7.15846203">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3194,-1.8189,1.8286;-4.721,-.8706,2.2273;-4.6779,-1.9147,.7895;-3.218,-1.7305,1.7973;-4.7512,-3.0198,2.669;-4.4302,-3.9489,2.1649;-5.8558,-3.0619,2.7136;-4.1906,-3.0333,4.093;-3.0848,-3.0613,4.0573;-4.5138,-3.9579,4.6021;-4.6313,-1.8335,4.946;-5.7358,-1.7773,4.9472;-4.235,-.8937,4.5276;-4.1673,-1.9886,6.3669;-2.3518,-1.622,8.1012;-2.0534,-2.6701,7.9098;-2.9399,-1.6574,9.0368;-1.0979,-.7679,8.3041;-.6018,-1.0839,9.2402;-1.3968,.2834,8.4588;-.0854,-.853,7.161;-.5732,-.5893,6.2029;.2408,-1.9045,7.0554;1.1447,.0406,7.3463;1.8689,-.1839,6.5423;1.6491,-.2241,8.2949;.8384,1.5385,7.3323;.2069,1.8413,8.1859;1.7659,2.1341,7.3817;.3061,1.824,6.4057;-4.7675,-2.882,7.0847;-5.0471,-2.3308,8.0244;-3.2283,-1.1437,6.9582;-2.8095,-.3775,6.2972;-3.1271,3.218,8.5385;-3.9238,3.6774,9.1491;-2.7397,3.9894,7.8522;-2.3063,2.9329,9.2206;-3.6428,2.0037,7.7711;-4.4382,2.3164,7.0688;-2.8243,1.6014,7.15;-4.181,.9164,8.6957;-4.9774,1.347,9.3349;-3.4083,.5582,9.397;-4.8411,-.2754,8.0349;-5.2125,-1.2439,8.7699;-5.4713,-.0033,7.1585;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263629704934</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">0.001086354570 0.000231328141 0.029915734919 0.008483881358</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">-0.116805331 -0.000114875 0.000422351 0.001077858 0.001494613 0.002620485 0.003001849 0.003449974 0.004318672 0.004688122 0.005675660 0.005877722 0.006770139 0.007462001 0.008409821 0.009405692 0.009848352 0.010349532 0.012008098 0.013338658 0.014731543 0.018637341 0.019551718 0.021960928 0.023134628 0.025598664 0.026620013 0.028926904 0.031034100 0.039280663 0.040357230 0.040590520 0.043287569 0.047076739 0.047774396 0.051253906 0.051936191 0.052758997 0.053364662 0.053981626 0.055214399 0.058009981 0.058840402 0.061056644 0.063871805 0.065539504 0.066255023 0.067349188 0.072358731 0.075400260 0.077568952 0.078772408 0.082846310 0.083829556 0.086541639 0.087620009 0.093836396 0.095474798 0.097350730 0.106395489 0.109261445 0.112091670 0.114187476 0.116245317 0.116552443 0.118395609 0.124729412 0.128880857 0.132973134 0.136356932 0.141914840 0.144743410 0.149107318 0.149897110 0.155253659 0.160683210 0.177571059 0.182897355 0.188071466 0.190567590 0.200481465 0.204441159 0.209638946 0.212918319 0.218525908 0.229238343 0.233948152 0.250535201 0.262363120 0.268953161 0.289021364 0.300510525 0.306945646 0.340001920 0.371140277 0.393667367 0.408252880 0.459778090 0.510862474 0.555822665 0.573612632 0.610865779 0.628154626 0.657354213 0.700065303 0.758833319 0.772302746 0.776566098 0.779760161 0.791654851 0.793009136 0.796183027 0.810921296 0.825297865 0.830101707 0.848417894 0.851699546 0.864026337 0.878872546 0.893617647 0.903673198 0.906456962 0.912343357 0.922281805 0.923880845 0.932734485 0.941533325 0.962425074 0.989967134 1.004954693 1.035481231 1.043041577 1.083955804 1.091891899 1.295758061</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.30923304" y3="-1.80837819" z3="1.83440969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72254826" y3="-0.86553112" z3="2.23372327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.66102527" y3="-1.90441572" z3="0.79303417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20860017" y3="-1.70872843" z3="1.80913326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73255823" y3="-3.01552248" z3="2.66920322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.40027729" y3="-3.94016819" z3="2.16336852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.83682738" y3="-3.06903147" z3="2.70926346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.17877651" y3="-3.02648429" z3="4.09587067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07281397" y3="-3.04316576" z3="4.06343782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49469025" y3="-3.95477351" z3="4.60225539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63458695" y3="-1.833226" z3="4.95104589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73933942" y3="-1.78821921" z3="4.94987812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24616755" y3="-0.8890809" z3="4.53492631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17285092" y3="-1.98715433" z3="6.37261781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35593904" y3="-1.62283768" z3="8.10616818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06153856" y3="-2.67226768" z3="7.91741235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93988443" y3="-1.65335231" z3="9.04340081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09960452" y3="-0.77131158" z3="8.3033057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60313386" y3="-1.08437392" z3="9.24036795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39670783" y3="0.28152895" z3="8.4543345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08890734" y3="-0.86384199" z3="7.15892313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57837922" y3="-0.6074659" z3="6.19975205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23704249" y3="-1.91611731" z3="7.06047875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14151079" y3="0.03115385" z3="7.33570126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86425315" y3="-0.20072317" z3="6.53286309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64714202" y3="-0.22539788" z3="8.28563355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83517174" y3="1.52882297" z3="7.309692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20760625" y3="1.83870115" z3="8.16287135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76259884" y3="2.12532681" z3="7.35260967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.29984227" y3="1.80685802" z3="6.38380607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77506452" y3="-2.87875399" z3="7.09050221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0527112" y3="-2.32808588" z3="8.03052041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23265854" y3="-1.14380897" z3="6.96391168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81317929" y3="-0.37807331" z3="6.30277353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13196038" y3="3.22071922" z3="8.5399555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9292394" y3="3.67634788" z3="9.15455406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74897667" y3="3.99538411" z3="7.85375229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30806292" y3="2.93671618" z3="9.21922206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64808078" y3="2.00592912" z3="7.77252272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44645036" y3="2.31848703" z3="7.07388669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83173553" y3="1.60480016" z3="7.14796125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18217711" y3="0.91770825" z3="8.6987049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97678971" y3="1.34766343" z3="9.34056581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40695086" y3="0.56015655" z3="9.3975468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84384248" y3="-0.27421517" z3="8.04009829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21617769" y3="-1.23996278" z3="8.77647916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47420411" y3="-0.00249727" z3="7.16290646">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3092,-1.8084,1.8344;-4.7225,-.8655,2.2337;-4.661,-1.9044,.793;-3.2086,-1.7087,1.8091;-4.7326,-3.0155,2.6692;-4.4003,-3.9402,2.1634;-5.8368,-3.069,2.7093;-4.1788,-3.0265,4.0959;-3.0728,-3.0432,4.0634;-4.4947,-3.9548,4.6023;-4.6346,-1.8332,4.951;-5.7393,-1.7882,4.9499;-4.2462,-.8891,4.5349;-4.1729,-1.9872,6.3726;-2.3559,-1.6228,8.1062;-2.0615,-2.6723,7.9174;-2.9399,-1.6534,9.0434;-1.0996,-.7713,8.3033;-.6031,-1.0844,9.2404;-1.3967,.2815,8.4543;-.0889,-.8638,7.1589;-.5784,-.6075,6.1998;.237,-1.9161,7.0605;1.1415,.0312,7.3357;1.8643,-.2007,6.5329;1.6471,-.2254,8.2856;.8352,1.5288,7.3097;.2076,1.8387,8.1629;1.7626,2.1253,7.3526;.2998,1.8069,6.3838;-4.7751,-2.8788,7.0905;-5.0527,-2.3281,8.0305;-3.2327,-1.1438,6.9639;-2.8132,-.3781,6.3028;-3.132,3.2207,8.54;-3.9292,3.6763,9.1546;-2.749,3.9954,7.8538;-2.3081,2.9367,9.2192;-3.6481,2.0059,7.7725;-4.4465,2.3185,7.0739;-2.8317,1.6048,7.148;-4.1822,.9177,8.6987;-4.9768,1.3477,9.3406;-3.407,.5602,9.3975;-4.8438,-.2742,8.0401;-5.2162,-1.24,8.7765;-5.4742,-.0025,7.1629;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263626831549</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">0.001362628282 0.000246471039 0.028303016210 0.007907653356</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">-0.116807848 -0.000133415 0.000422065 0.001084127 0.001495576 0.002632094 0.003005067 0.003449966 0.004320073 0.004708198 0.005677776 0.005929757 0.006779800 0.007466832 0.008410049 0.009414334 0.009849779 0.010352972 0.012008782 0.013342817 0.014731968 0.018641651 0.019552628 0.021984338 0.023139517 0.025628389 0.026620447 0.028928743 0.031040893 0.039281005 0.040357285 0.040593023 0.043311632 0.047078394 0.047788074 0.051256504 0.051936475 0.052763322 0.053373760 0.053999299 0.055223375 0.058016173 0.058845958 0.061063767 0.063872278 0.065541479 0.066255791 0.067349724 0.072366569 0.075399310 0.077569106 0.078772779 0.082847504 0.083832161 0.086549615 0.087628554 0.093838045 0.095476557 0.097356485 0.106398606 0.109263155 0.112092735 0.114188386 0.116249296 0.116560811 0.118399682 0.124730490 0.128886470 0.132976115 0.136359556 0.141920434 0.144743538 0.149107317 0.149899262 0.155253786 0.160684863 0.177570303 0.182898262 0.188076547 0.190572120 0.200484679 0.204442856 0.209649842 0.212921237 0.218526851 0.229238715 0.233956703 0.250542578 0.262364854 0.268953990 0.289048791 0.300527543 0.306981122 0.340006149 0.371141387 0.393699311 0.408266066 0.459797943 0.510863733 0.555833297 0.573613883 0.610869386 0.628155132 0.657373638 0.700097172 0.758839718 0.772307648 0.776571303 0.779760431 0.791656622 0.793016775 0.796185846 0.810927051 0.825300842 0.830105367 0.848418401 0.851701301 0.864037180 0.878880155 0.893626774 0.903675155 0.906463783 0.912388849 0.922283995 0.923882937 0.932735377 0.941552588 0.962427513 0.989967933 1.004962885 1.035517678 1.043051289 1.084103952 1.091896829 1.295873392</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31899696" y3="-1.81901001" z3="1.82861344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.72119486" y3="-0.87121232" z3="2.22724085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67699169" y3="-1.91454961" z3="0.78934767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21777423" y3="-1.73004309" z3="1.79764539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74984379" y3="-3.01977284" z3="2.6688639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.42858031" y3="-3.94874073" z3="2.16447821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.85424648" y3="-3.06264321" z3="2.71382655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18961981" y3="-3.03234619" z3="4.09294467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08406461" y3="-3.05919599" z3="4.05626958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.51169726" y3="-3.95660721" z3="4.60284142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63118077" y3="-1.83308065" z3="4.94646693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73548974" y3="-1.77778342" z3="4.94803575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2355973" y3="-0.89331078" z3="4.52748609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16753965" y3="-1.98803062" z3="6.36741811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35197287" y3="-1.62276036" z3="8.10184301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05445407" y3="-2.67107811" z3="7.91112745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93845662" y3="-1.65702997" z3="9.03776488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09781414" y3="-0.76905081" z3="8.304109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60167457" y3="-1.08519768" z3="9.24026491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39704023" y3="0.2823528" z3="8.45931349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08545513" y3="-0.85407978" z3="7.1607635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57351409" y3="-0.59120281" z3="6.20264222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24101366" y3="-1.90550513" z3="7.05569229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14443255" y3="0.03993986" z3="7.34534774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86803714" y3="-0.18514497" z3="6.54127635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64942102" y3="-0.22396036" z3="8.2936364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83763096" y3="1.53756801" z3="7.33083025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2088524" y3="1.84072542" z3="8.18576229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76495337" y3="2.13378331" z3="7.37864379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30301813" y3="1.82250006" z3="6.40627422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7687596" y3="-2.88062085" z3="7.0850874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04822626" y3="-2.32956306" z3="8.02475515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22812845" y3="-1.1439664" z3="6.9589711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80890674" y3="-0.37784452" z3="6.29814837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12795335" y3="3.21869694" z3="8.53905265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92590752" y3="3.67599635" z3="9.15074909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.7418407" y3="3.99201701" z3="7.85350528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30648932" y3="2.93396528" z3="9.22076696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64293135" y3="2.00429033" z3="7.77063992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43891394" y3="2.3171425" z3="7.06932373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82483438" y3="1.60260709" z3="7.14873306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18036559" y3="0.91646226" z3="8.69523701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97654179" y3="1.34689871" z3="9.33484817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40739246" y3="0.55833681" z3="9.39624958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84078358" y3="-0.27518275" z3="8.03482793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21322934" y3="-1.24226987" z3="8.77017802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47043972" y3="-0.00316135" z3="7.15750806">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.319,-1.819,1.8286;-4.7212,-.8712,2.2272;-4.677,-1.9145,.7893;-3.2178,-1.73,1.7976;-4.7498,-3.0198,2.6689;-4.4286,-3.9487,2.1645;-5.8542,-3.0626,2.7138;-4.1896,-3.0323,4.0929;-3.0841,-3.0592,4.0563;-4.5117,-3.9566,4.6028;-4.6312,-1.8331,4.9465;-5.7355,-1.7778,4.948;-4.2356,-.8933,4.5275;-4.1675,-1.988,6.3674;-2.352,-1.6228,8.1018;-2.0545,-2.6711,7.9111;-2.9385,-1.657,9.0378;-1.0978,-.7691,8.3041;-.6017,-1.0852,9.2403;-1.397,.2824,8.4593;-.0855,-.8541,7.1608;-.5735,-.5912,6.2026;.241,-1.9055,7.0557;1.1444,.0399,7.3453;1.868,-.1851,6.5413;1.6494,-.224,8.2936;.8376,1.5376,7.3308;.2089,1.8407,8.1858;1.765,2.1338,7.3786;.303,1.8225,6.4063;-4.7688,-2.8806,7.0851;-5.0482,-2.3296,8.0248;-3.2281,-1.144,6.959;-2.8089,-.3778,6.2981;-3.128,3.2187,8.5391;-3.9259,3.676,9.1507;-2.7418,3.992,7.8535;-2.3065,2.934,9.2208;-3.6429,2.0043,7.7706;-4.4389,2.3171,7.0693;-2.8248,1.6026,7.1487;-4.1804,.9165,8.6952;-4.9765,1.3469,9.3348;-3.4074,.5583,9.3962;-4.8408,-.2752,8.0348;-5.2132,-1.2423,8.7702;-5.4704,-.0032,7.1575;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263632047596</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">0.000385123664 0.000071390249 0.030344279305 0.008409135901</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">-0.116843896 0.000033041 0.000361427 0.000591968 0.001424921 0.002598796 0.002969373 0.003435692 0.004303280 0.004712388 0.005676916 0.006077059 0.006779148 0.007484337 0.008396546 0.009384423 0.009852874 0.010412470 0.012024246 0.013362538 0.014755929 0.018618704 0.019551953 0.022182706 0.023264721 0.026079216 0.026614423 0.028983824 0.031091165 0.039278932 0.040288855 0.040570837 0.043584158 0.047077224 0.047978027 0.051254614 0.051906068 0.052796747 0.053449775 0.054193024 0.055382211 0.058060251 0.058872377 0.061153951 0.063880861 0.065541881 0.066257888 0.067348173 0.072404982 0.075395779 0.077569298 0.078767263 0.082850822 0.083829449 0.086566636 0.087711890 0.093853173 0.095483566 0.097360396 0.106416253 0.109269469 0.112095854 0.114186719 0.116231517 0.116607496 0.118457419 0.124715851 0.128944135 0.133017708 0.136376444 0.141996241 0.144748640 0.149108582 0.149918745 0.155253822 0.160700536 0.177565766 0.182897629 0.188114272 0.190650666 0.200510695 0.204438165 0.209715732 0.212933246 0.218515475 0.229239714 0.234057794 0.250649452 0.262409899 0.268954156 0.288890949 0.300688091 0.307367278 0.340003065 0.371142682 0.394014778 0.408337769 0.460032900 0.510895820 0.555919785 0.573623692 0.610896397 0.628153572 0.657586682 0.700321636 0.758885898 0.772353169 0.776612467 0.779762478 0.791667688 0.793099021 0.796185789 0.811006195 0.825314351 0.830143271 0.848427157 0.851712161 0.864151815 0.878965136 0.893671859 0.903674514 0.906516424 0.912839767 0.922303512 0.923878098 0.932734618 0.941747243 0.962419590 0.989968041 1.005003351 1.035826195 1.043214592 1.085505757 1.091970272 1.297095191</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32947157" y3="-1.8285668" z3="1.82311587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71980852" y3="-0.87551039" z3="2.22143079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.6938952" y3="-1.92306413" z3="0.78596096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.227458" y3="-1.75102187" z3="1.78622553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76835402" y3="-3.02296327" z3="2.66851042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.45892459" y3="-3.95643642" z3="2.1649104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87304422" y3="-3.05448715" z3="2.7188751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20131413" y3="-3.03773582" z3="4.08990939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09608896" y3="-3.07520748" z3="4.04821597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52989403" y3="-3.9578364" z3="4.60338616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62778297" y3="-1.83246056" z3="4.9427242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73173781" y3="-1.76623974" z3="4.94741036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22447505" y3="-0.89703238" z3="4.52109808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16190415" y3="-1.98936563" z3="6.36287149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3472778" y3="-1.62398651" z3="8.09804424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04655608" y3="-2.67105344" z3="7.90521103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93584649" y3="-1.66208782" z3="9.03264044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09559324" y3="-0.76777325" z3="8.30560819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59968481" y3="-1.08743862" z3="9.24067802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39748689" y3="0.28201491" z3="8.46589441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08160466" y3="-0.84406709" z3="7.16312728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56836735" y3="-0.57448841" z3="6.20613453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24577765" y3="-1.8945132" z3="7.05086356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14740678" y3="0.049506" z3="7.35602712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87174084" y3="-0.16821053" z3="6.55052913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65196499" y3="-0.22191727" z3="8.30252623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83952038" y3="1.54712518" z3="7.35382596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21038929" y3="1.84285885" z3="8.21117876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7664608" y3="2.14361599" z3="7.40653431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30478633" y3="1.83921404" z3="6.43136299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76253943" y3="-2.88267907" z3="7.08019857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04348273" y3="-2.33135953" z3="8.01972862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22279846" y3="-1.14518764" z3="6.95474514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80371816" y3="-0.37883372" z3="6.29417471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1239919" y3="3.21641722" z3="8.5348596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9231926" y3="3.67518397" z3="9.14357555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73534222" y3="3.9883535" z3="7.84940305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30463249" y3="2.93197413" z3="9.21913559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63744786" y3="2.00147034" z3="7.76655055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43131503" y3="2.31376309" z3="7.062572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81764004" y3="1.59889028" z3="7.14751018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17786519" y3="0.9147919" z3="8.69061398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97568348" y3="1.34612514" z3="9.32756068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4070583" y3="0.55682928" z3="9.39405949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83684639" y3="-0.27720086" z3="8.02951007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20946601" y3="-1.24461424" z3="8.76453482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46594025" y3="-0.00545731" z3="7.15178828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3295,-1.8286,1.8231;-4.7198,-.8755,2.2214;-4.6939,-1.9231,.786;-3.2275,-1.751,1.7862;-4.7684,-3.023,2.6685;-4.4589,-3.9564,2.1649;-5.873,-3.0545,2.7189;-4.2013,-3.0377,4.0899;-3.0961,-3.0752,4.0482;-4.5299,-3.9578,4.6034;-4.6278,-1.8325,4.9427;-5.7317,-1.7662,4.9474;-4.2245,-.897,4.5211;-4.1619,-1.9894,6.3629;-2.3473,-1.624,8.098;-2.0466,-2.6711,7.9052;-2.9358,-1.6621,9.0326;-1.0956,-.7678,8.3056;-.5997,-1.0874,9.2407;-1.3975,.282,8.4659;-.0816,-.8441,7.1631;-.5684,-.5745,6.2061;.2458,-1.8945,7.0509;1.1474,.0495,7.356;1.8717,-.1682,6.5505;1.652,-.2219,8.3025;.8395,1.5471,7.3538;.2104,1.8429,8.2112;1.7665,2.1436,7.4065;.3048,1.8392,6.4314;-4.7625,-2.8827,7.0802;-5.0435,-2.3314,8.0197;-3.2228,-1.1452,6.9547;-2.8037,-.3788,6.2942;-3.124,3.2164,8.5349;-3.9232,3.6752,9.1436;-2.7353,3.9884,7.8494;-2.3046,2.932,9.2191;-3.6374,2.0015,7.7666;-4.4313,2.3138,7.0626;-2.8176,1.5989,7.1475;-4.1779,.9148,8.6906;-4.9757,1.3461,9.3276;-3.4071,.5568,9.3941;-4.8368,-.2772,8.0295;-5.2095,-1.2446,8.7645;-5.4659,-.0055,7.1518;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263633698890</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">0.000341628803 0.000070561470 0.013367415876 0.003597734206</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">-0.116839271 0.000031565 0.000123773 0.000459355 0.001392021 0.002589303 0.002967227 0.003410173 0.004306136 0.004666699 0.005637947 0.005921377 0.006740848 0.007474336 0.008400858 0.009396542 0.009857267 0.010399970 0.011955896 0.013317152 0.014720451 0.018601133 0.019554095 0.022129714 0.023137923 0.025890201 0.026622253 0.028902092 0.031110294 0.039277040 0.040142179 0.040573897 0.043523352 0.047071186 0.047909368 0.051282059 0.051903462 0.052793251 0.053446813 0.054200250 0.055440498 0.058067101 0.058883168 0.061125905 0.063877848 0.065537740 0.066257202 0.067347780 0.072429769 0.075365894 0.077569451 0.078770426 0.082850442 0.083829942 0.086559475 0.087718340 0.093848917 0.095478142 0.097405876 0.106423785 0.109258558 0.112094803 0.114180582 0.116219014 0.116617001 0.118462055 0.124674763 0.128911455 0.133014844 0.136376579 0.142003623 0.144743961 0.149108566 0.149922612 0.155252654 0.160707984 0.177546495 0.182896195 0.188112584 0.190641320 0.200507527 0.204380715 0.209753622 0.212927190 0.218458568 0.229239466 0.234054012 0.250614577 0.262410448 0.268948845 0.288613874 0.300685815 0.307389692 0.339972456 0.371141885 0.394021886 0.408307998 0.460044590 0.510890540 0.555918036 0.573605162 0.610896242 0.628142303 0.657583142 0.700318729 0.758889197 0.772355022 0.776614766 0.779750732 0.791668586 0.793097525 0.796182962 0.811002121 0.825310773 0.830140990 0.848427245 0.851712399 0.864155678 0.878970227 0.893639943 0.903662661 0.906505805 0.912821681 0.922297341 0.923857513 0.932719542 0.941754135 0.962341621 0.989952232 1.004980168 1.035787982 1.043043868 1.085434316 1.091969946 1.297055598</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33406122" y3="-1.83304966" z3="1.82047117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.719084" y3="-0.87792905" z3="2.21869957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70129323" y3="-1.92708675" z3="0.78429059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2318959" y3="-1.76057414" z3="1.78087589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7764113" y3="-3.02437861" z3="2.66832845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.472292" y3="-3.9597193" z3="2.16522834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88101752" y3="-3.05089807" z3="2.72117507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20634652" y3="-3.04004081" z3="4.08845983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10149575" y3="-3.08219367" z3="4.04455615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53769371" y3="-3.95815462" z3="4.60358299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62593398" y3="-1.83216156" z3="4.94071752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72954419" y3="-1.76121785" z3="4.94719058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21955483" y3="-0.89894326" z3="4.51755148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15917454" y3="-1.98954346" z3="6.36051179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34509343" y3="-1.62485089" z3="8.09636895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04358006" y3="-2.6715827" z3="7.90290207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93476048" y3="-1.66413981" z3="9.03034531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09403895" y3="-0.76833557" z3="8.30637289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59834983" y3="-1.08992456" z3="9.24090984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39655604" y3="0.28085424" z3="8.46892358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07933711" y3="-0.8409638" z3="7.16430922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56561086" y3="-0.56877985" z3="6.20781373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24897068" y3="-1.89081244" z3="7.0491295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1488179" y3="0.05302287" z3="7.36064673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87373741" y3="-0.16126343" z3="6.55466493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65327274" y3="-0.22121119" z3="8.30634372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83947631" y3="1.55024657" z3="7.36355278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21013834" y3="1.84259849" z3="8.22201719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76587082" y3="2.14735028" z3="7.41788199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30421316" y3="1.84495087" z3="6.44222169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75976958" y3="-2.88304048" z3="7.07766564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0412207" y3="-2.33154459" z3="8.01718476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21992213" y3="-1.14562635" z3="6.95258268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80046458" y3="-0.37913956" z3="6.29239303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1239982" y3="3.21719248" z3="8.53367449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92425708" y3="3.67508812" z3="9.14164021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73573443" y3="3.98957139" z3="7.84843328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30488482" y3="2.93389202" z3="9.21869548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63534906" y3="2.00148359" z3="7.76501936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42879537" y3="2.31295853" z3="7.06021172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8145765" y3="1.59954748" z3="7.14676677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17579636" y3="0.91438354" z3="8.68875994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97381352" y3="1.34552013" z3="9.32560167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40520801" y3="0.55629585" z3="9.39236127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83452669" y3="-0.27746305" z3="8.02716915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20729941" y3="-1.24536305" z3="8.76187304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46323946" y3="-0.00568702" z3="7.14927584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3341,-1.833,1.8205;-4.7191,-.8779,2.2187;-4.7013,-1.9271,.7843;-3.2319,-1.7606,1.7809;-4.7764,-3.0244,2.6683;-4.4723,-3.9597,2.1652;-5.881,-3.0509,2.7212;-4.2063,-3.04,4.0885;-3.1015,-3.0822,4.0446;-4.5377,-3.9582,4.6036;-4.6259,-1.8322,4.9407;-5.7295,-1.7612,4.9472;-4.2196,-.8989,4.5176;-4.1592,-1.9895,6.3605;-2.3451,-1.6249,8.0964;-2.0436,-2.6716,7.9029;-2.9348,-1.6641,9.0303;-1.094,-.7683,8.3064;-.5983,-1.0899,9.2409;-1.3966,.2809,8.4689;-.0793,-.841,7.1643;-.5656,-.5688,6.2078;.249,-1.8908,7.0491;1.1488,.053,7.3606;1.8737,-.1613,6.5547;1.6533,-.2212,8.3063;.8395,1.5502,7.3636;.2101,1.8426,8.222;1.7659,2.1474,7.4179;.3042,1.845,6.4422;-4.7598,-2.883,7.0777;-5.0412,-2.3315,8.0172;-3.2199,-1.1456,6.9526;-2.8005,-.3791,6.2924;-3.124,3.2172,8.5337;-3.9243,3.6751,9.1416;-2.7357,3.9896,7.8484;-2.3049,2.9339,9.2187;-3.6353,2.0015,7.765;-4.4288,2.313,7.0602;-2.8146,1.5995,7.1468;-4.1758,.9144,8.6888;-4.9738,1.3455,9.3256;-3.4052,.5563,9.3924;-4.8345,-.2775,8.0272;-5.2073,-1.2454,8.7619;-5.4632,-.0057,7.1493;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263634176368</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">0.000239398089 0.000049204207 0.015120752389 0.005180466544</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001879714252 0.001253142835</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.116839074 -0.000193288 0.000177309 0.000546969 0.001371446 0.002588429 0.002963162 0.003401928 0.004306856 0.004662043 0.005640629 0.005916906 0.006750358 0.007475057 0.008404480 0.009396786 0.009860300 0.010400583 0.011952515 0.013312067 0.014719001 0.018603855 0.019552927 0.022128499 0.023130565 0.025872996 0.026621898 0.028897220 0.031108507 0.039276737 0.040143179 0.040574188 0.043528500 0.047070231 0.047907517 0.051282211 0.051906172 0.052792761 0.053448112 0.054201090 0.055455509 0.058069585 0.058884823 0.061126314 0.063878253 0.065537230 0.066257825 0.067348017 0.072431866 0.075361600 0.077568678 0.078771246 0.082850079 0.083830971 0.086559028 0.087719064 0.093846968 0.095477964 0.097414765 0.106427685 0.109254220 0.112094431 0.114179757 0.116217716 0.116618846 0.118462829 0.124675737 0.128915504 0.133014664 0.136379957 0.142010505 0.144743949 0.149109308 0.149922034 0.155253155 0.160709846 0.177547131 0.182895553 0.188113084 0.190641130 0.200510206 0.204381294 0.209753314 0.212927361 0.218454925 0.229238431 0.234061156 0.250614650 0.262410370 0.268949128 0.288601742 0.300690971 0.307393930 0.339978194 0.371143777 0.394022230 0.408312295 0.460049509 0.510890247 0.555919107 0.573605680 0.610896703 0.628142597 0.657586611 0.700316713 0.758891455 0.772355075 0.776615918 0.779752058 0.791669461 0.793098000 0.796181798 0.811003407 0.825311405 0.830140570 0.848428320 0.851711940 0.864156978 0.878974147 0.893635131 0.903662519 0.906506510 0.912823458 0.922298518 0.923868638 0.932719520 0.941754152 0.962341054 0.989952895 1.004980265 1.035794005 1.043041008 1.085448259 1.091968833 1.297062771</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33644657" y3="-1.83009087" z3="1.82262937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71618895" y3="-0.87345259" z3="2.22237046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70529176" y3="-1.91990783" z3="0.78656552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23388106" y3="-1.76331121" z3="1.78283179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78396761" y3="-3.0207964" z3="2.66845064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.4851814" y3="-3.95705807" z3="2.16338246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88871743" y3="-3.04173304" z3="2.72191542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21322634" y3="-3.04201124" z3="4.08816508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10849651" y3="-3.08907442" z3="4.04298841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54800566" y3="-3.95930875" z3="4.60237364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62668243" y3="-1.83396402" z3="4.94280664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73001372" y3="-1.75881252" z3="4.9514728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.217535" y3="-0.90193372" z3="4.51931439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15752227" y3="-1.99337781" z3="6.36160791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34231453" y3="-1.62402534" z3="8.09594574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03719483" y3="-2.66974823" z3="7.90244953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93107398" y3="-1.66494409" z3="9.02984221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09416366" y3="-0.76306328" z3="8.30620128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59835878" y3="-1.08279416" z3="9.24147804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.40032458" y3="0.2854971" z3="8.46852081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07804657" y3="-0.83323298" z3="7.16494781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5629044" y3="-0.55759821" z3="6.20894996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.248459" y3="-1.88316874" z3="7.04723651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15183487" y3="0.05721024" z3="7.36526943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87683762" y3="-0.15582338" z3="6.55940295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65467455" y3="-0.22178963" z3="8.31026464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8464885" y3="1.55490708" z3="7.37325748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21576278" y3="1.84498453" z3="8.23104805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77437835" y3="2.14914336" z3="7.43300274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31491055" y3="1.85511795" z3="6.45195408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75637483" y3="-2.88775995" z3="7.07890746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03859514" y3="-2.33639047" z3="8.01895344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21914959" y3="-1.14801891" z3="6.9528387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80190354" y3="-0.38133631" z3="6.29157621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12130408" y3="3.21116537" z3="8.5236657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92031114" y3="3.67450482" z3="9.12886556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.72888866" y3="3.97917062" z3="7.8356961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30428275" y3="2.92692665" z3="9.21091859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63579947" y3="1.99474471" z3="7.75880804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42773305" y3="2.30555961" z3="7.05176828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81534848" y3="1.58908688" z3="7.14295464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17918406" y3="0.91162209" z3="8.68538227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97945188" y3="1.34489398" z3="9.31809907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41065125" y3="0.55631355" z3="9.39288442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83514892" y3="-0.28317722" z3="8.02619816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20574811" y3="-1.24970182" z3="8.76291654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4654173" y3="-0.01410608" z3="7.14827285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3364,-1.8301,1.8226;-4.7162,-.8735,2.2224;-4.7053,-1.9199,.7866;-3.2339,-1.7633,1.7828;-4.784,-3.0208,2.6685;-4.4852,-3.9571,2.1634;-5.8887,-3.0417,2.7219;-4.2132,-3.042,4.0882;-3.1085,-3.0891,4.043;-4.548,-3.9593,4.6024;-4.6267,-1.834,4.9428;-5.73,-1.7588,4.9515;-4.2175,-.9019,4.5193;-4.1575,-1.9934,6.3616;-2.3423,-1.624,8.0959;-2.0372,-2.6697,7.9024;-2.9311,-1.6649,9.0298;-1.0942,-.7631,8.3062;-.5984,-1.0828,9.2415;-1.4003,.2855,8.4685;-.078,-.8332,7.1649;-.5629,-.5576,6.2089;.2485,-1.8832,7.0472;1.1518,.0572,7.3653;1.8768,-.1558,6.5594;1.6547,-.2218,8.3103;.8465,1.5549,7.3733;.2158,1.845,8.231;1.7744,2.1491,7.433;.3149,1.8551,6.452;-4.7564,-2.8878,7.0789;-5.0386,-2.3364,8.019;-3.2191,-1.148,6.9528;-2.8019,-.3813,6.2916;-3.1213,3.2112,8.5237;-3.9203,3.6745,9.1289;-2.7289,3.9792,7.8357;-2.3043,2.9269,9.2109;-3.6358,1.9947,7.7588;-4.4277,2.3056,7.0518;-2.8153,1.5891,7.143;-4.1792,.9116,8.6854;-4.9795,1.3449,9.3181;-3.4107,.5563,9.3929;-4.8351,-.2832,8.0262;-5.2057,-1.2497,8.7629;-5.4654,-.0141,7.1483;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263630810238</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">0.001325781924 0.000207640730 0.025528964420 0.007464656514</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">-0.116840368 -0.000416520 0.000042714 0.001084849 0.001368691 0.002595471 0.002983505 0.003423849 0.004323323 0.004669954 0.005644023 0.005923246 0.006748272 0.007477053 0.008403233 0.009389035 0.009872292 0.010404121 0.011961332 0.013321042 0.014723471 0.018598545 0.019556174 0.022152535 0.023144691 0.025887721 0.026634150 0.028908070 0.031121991 0.039278278 0.040132275 0.040574280 0.043558538 0.047069770 0.047920217 0.051288171 0.051902074 0.052792646 0.053455561 0.054205173 0.055510979 0.058068653 0.058885143 0.061124667 0.063887640 0.065547612 0.066258704 0.067347283 0.072433714 0.075362493 0.077568507 0.078770248 0.082851537 0.083829253 0.086558197 0.087718605 0.093849500 0.095496626 0.097408208 0.106433478 0.109257786 0.112094290 0.114179926 0.116213159 0.116620223 0.118463456 0.124675274 0.128941742 0.133015461 0.136393551 0.142029449 0.144745403 0.149121754 0.149924467 0.155263903 0.160724389 0.177545905 0.182900936 0.188120603 0.190643143 0.200527151 0.204380152 0.209774664 0.212927076 0.218458273 0.229251267 0.234055350 0.250635209 0.262426070 0.268950033 0.288580118 0.300700864 0.307403612 0.339981560 0.371144264 0.394022057 0.408354591 0.460114648 0.510892286 0.555918902 0.573661477 0.610899224 0.628142329 0.657617970 0.700336923 0.758895759 0.772356270 0.776619014 0.779756620 0.791670898 0.793107406 0.796181874 0.811021655 0.825322407 0.830141224 0.848429304 0.851714792 0.864183556 0.878981670 0.893647669 0.903667061 0.906524671 0.912852461 0.922313605 0.923867821 0.932728798 0.941791868 0.962342168 0.989952873 1.004984649 1.035846724 1.043052624 1.085741298 1.091999759 1.297171607</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33524838" y3="-1.81589432" z3="1.82886346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71245185" y3="-0.86050308" z3="2.2333059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70297525" y3="-1.90092566" z3="0.79229344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23278964" y3="-1.75148092" z3="1.78925617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78690876" y3="-3.0094313" z3="2.66908831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49010801" y3="-3.94311074" z3="2.15942666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89159498" y3="-3.02755704" z3="2.72194052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21651052" y3="-3.03937328" z3="4.08895831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11204649" y3="-3.08907573" z3="4.04482555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55465703" y3="-3.95876178" z3="4.59760775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62736725" y3="-1.83402277" z3="4.94851323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73059034" y3="-1.75769863" z3="4.95956633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21835168" y3="-0.90101988" z3="4.52802218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15565265" y3="-1.9979199" z3="6.36610911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33802848" y3="-1.63194974" z3="8.09996679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0331537" y3="-2.67770041" z3="7.90688804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92957104" y3="-1.67294001" z3="9.03333827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08968569" y3="-0.77192941" z3="8.31102459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59312806" y3="-1.09293194" z3="9.24506236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3949446" y3="0.27586193" z3="8.47426583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07458392" y3="-0.83997778" z3="7.16945749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56060159" y3="-0.56612256" z3="6.21302394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25602325" y3="-1.88899168" z3="7.05167883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15167399" y3="0.05607036" z3="7.36955583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87854355" y3="-0.15518591" z3="6.56420493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65515465" y3="-0.21904999" z3="8.31577654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83965659" y3="1.5532015" z3="7.37522712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2058468" y3="1.84214967" z3="8.23193201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76480457" y3="2.15184744" z3="7.43550373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30784909" y3="1.84923058" z3="6.45196587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75570202" y3="-2.89133712" z3="7.08364805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0344826" y3="-2.33891123" z3="8.0249128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21323873" y3="-1.15553651" z3="6.95530315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79400091" y3="-0.39072361" z3="6.29338228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13049798" y3="3.21755868" z3="8.50346243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93205191" y3="3.67788989" z3="9.1081885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74677294" y3="3.98494972" z3="7.81016713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30874957" y3="2.94474729" z3="9.18948103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63787983" y3="1.99209595" z3="7.74718804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43369869" y3="2.29385079" z3="7.04109023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81652748" y3="1.5877749" z3="7.13119137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17313627" y3="0.91079433" z3="8.68099545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97103053" y3="1.344998" z3="9.31566031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40038934" y3="0.55982264" z3="9.3855061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8295326" y3="-0.28697076" z3="8.02864294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19650397" y3="-1.2542979" z3="8.76841516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46189123" y3="-0.02217477" z3="7.15146775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3352,-1.8159,1.8289;-4.7125,-.8605,2.2333;-4.703,-1.9009,.7923;-3.2328,-1.7515,1.7893;-4.7869,-3.0094,2.6691;-4.4901,-3.9431,2.1594;-5.8916,-3.0276,2.7219;-4.2165,-3.0394,4.089;-3.112,-3.0891,4.0448;-4.5547,-3.9588,4.5976;-4.6274,-1.834,4.9485;-5.7306,-1.7577,4.9596;-4.2184,-.901,4.528;-4.1557,-1.9979,6.3661;-2.338,-1.6319,8.1;-2.0332,-2.6777,7.9069;-2.9296,-1.6729,9.0333;-1.0897,-.7719,8.311;-.5931,-1.0929,9.2451;-1.3949,.2759,8.4743;-.0746,-.84,7.1695;-.5606,-.5661,6.213;.256,-1.889,7.0517;1.1517,.0561,7.3696;1.8785,-.1552,6.5642;1.6552,-.219,8.3158;.8397,1.5532,7.3752;.2058,1.8421,8.2319;1.7648,2.1518,7.4355;.3078,1.8492,6.452;-4.7557,-2.8913,7.0836;-5.0345,-2.3389,8.0249;-3.2132,-1.1555,6.9553;-2.794,-.3907,6.2934;-3.1305,3.2176,8.5035;-3.9321,3.6779,9.1082;-2.7468,3.9849,7.8102;-2.3087,2.9447,9.1895;-3.6379,1.9921,7.7472;-4.4337,2.2939,7.0411;-2.8165,1.5878,7.1312;-4.1731,.9108,8.681;-4.971,1.345,9.3157;-3.4004,.5598,9.3855;-4.8295,-.287,8.0286;-5.1965,-1.2543,8.7684;-5.4619,-.0222,7.1515;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263626247118</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">0.001905163366 0.000308139398 0.033193516795 0.008427711331</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">-0.116844031 0.000023123 0.000139750 0.001085169 0.001378360 0.002596239 0.002987457 0.003419973 0.004318102 0.004675726 0.005652492 0.005921353 0.006758378 0.007476553 0.008405659 0.009384745 0.009888350 0.010403361 0.011961754 0.013321993 0.014735859 0.018611722 0.019562241 0.022174198 0.023153818 0.025895821 0.026643031 0.028907453 0.031144138 0.039278006 0.040128729 0.040577076 0.043589137 0.047070086 0.047930177 0.051299298 0.051911110 0.052794550 0.053458232 0.054209632 0.055561388 0.058067906 0.058885555 0.061124835 0.063899676 0.065555118 0.066258970 0.067348437 0.072432645 0.075362623 0.077569305 0.078769361 0.082853291 0.083829407 0.086559659 0.087718961 0.093852487 0.095508838 0.097408192 0.106446880 0.109265958 0.112094380 0.114179701 0.116215009 0.116624685 0.118463650 0.124684719 0.129000263 0.133015633 0.136408993 0.142045716 0.144748321 0.149151238 0.149929860 0.155282681 0.160731853 0.177546702 0.182911648 0.188123711 0.190651535 0.200570400 0.204380760 0.209779648 0.212935022 0.218467704 0.229289799 0.234072210 0.250640171 0.262452320 0.268949906 0.288579135 0.300727912 0.307415409 0.340002004 0.371146125 0.394022833 0.408442921 0.460171900 0.510896494 0.555922097 0.573718616 0.610905626 0.628142483 0.657676199 0.700350990 0.758897484 0.772367368 0.776622540 0.779759092 0.791671648 0.793129404 0.796191672 0.811053977 0.825335668 0.830141103 0.848435842 0.851718659 0.864199607 0.878987169 0.893649496 0.903670170 0.906541168 0.912860778 0.922328210 0.923868416 0.932745687 0.941828230 0.962342169 0.989954744 1.004990580 1.035905122 1.043060554 1.086186984 1.092077238 1.297349635</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33690242" y3="-1.83365931" z3="1.82025351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71737979" y3="-0.87712979" z3="2.21926244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70593661" y3="-1.92584616" z3="0.78459062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.234579" y3="-1.76567788" z3="1.77915481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78294622" y3="-3.02343067" z3="2.66834415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48330452" y3="-3.95975425" z3="2.16454122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88753343" y3="-3.04546949" z3="2.72257804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21121492" y3="-3.04183979" z3="4.08776346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10661065" y3="-3.0881061" z3="4.04243842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54533333" y3="-3.95884871" z3="4.60302086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6252962" y3="-1.83273436" z3="4.94073929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72861434" y3="-1.75798926" z3="4.94873377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21644741" y3="-0.90089427" z3="4.51698927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15720267" y3="-1.99134758" z3="6.36000141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34294313" y3="-1.62520488" z3="8.09566168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03967575" y3="-2.67137423" z3="7.9019853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93318235" y3="-1.66572043" z3="9.02924791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09327484" y3="-0.76695208" z3="8.30688642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59750216" y3="-1.08876024" z3="9.24127728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39730356" y3="0.28159225" z3="8.47041018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07794477" y3="-0.83695267" z3="7.16529472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56360256" y3="-0.56250842" z3="6.20909864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25032307" y3="-1.88656148" z3="7.04791297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15027845" y3="0.05624869" z3="7.36456106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8755104" y3="-0.15607391" z3="6.55839069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65425167" y3="-0.22058279" z3="8.30977815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84142512" y3="1.5536333" z3="7.37127628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21145492" y3="1.84375728" z3="8.22999549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76799428" y3="2.15026601" z3="7.42831506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30714107" y3="1.85101611" z3="6.45023668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75731436" y3="-2.88508422" z3="7.07720049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03918873" y3="-2.33329767" z3="8.01680135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21796577" y3="-1.14712065" z3="6.95160537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79896859" y3="-0.38081344" z3="6.2910275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12282555" y3="3.21540039" z3="8.52930212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9233435" y3="3.67488791" z3="9.13573864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73306816" y3="3.98638636" z3="7.84336065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30467829" y3="2.93234136" z3="9.2155723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63435832" y3="1.9990131" z3="7.76179095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42710605" y3="2.30995299" z3="7.0559937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81332884" y3="1.59595906" z3="7.14468834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17598297" y3="0.91325107" z3="8.68638867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97487125" y3="1.34528255" z3="9.32149928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40633954" y3="0.55615822" z3="9.39149448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8336239" y3="-0.27958903" z3="8.02564596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20553186" y3="-1.24746857" z3="8.76091424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46263669" y3="-0.00901703" z3="7.14758801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3369,-1.8337,1.8203;-4.7174,-.8771,2.2193;-4.7059,-1.9258,.7846;-3.2346,-1.7657,1.7792;-4.7829,-3.0234,2.6683;-4.4833,-3.9598,2.1645;-5.8875,-3.0455,2.7226;-4.2112,-3.0418,4.0878;-3.1066,-3.0881,4.0424;-4.5453,-3.9588,4.603;-4.6253,-1.8327,4.9407;-5.7286,-1.758,4.9487;-4.2164,-.9009,4.517;-4.1572,-1.9913,6.36;-2.3429,-1.6252,8.0957;-2.0397,-2.6714,7.902;-2.9332,-1.6657,9.0292;-1.0933,-.767,8.3069;-.5975,-1.0888,9.2413;-1.3973,.2816,8.4704;-.0779,-.837,7.1653;-.5636,-.5625,6.2091;.2503,-1.8866,7.0479;1.1503,.0562,7.3646;1.8755,-.1561,6.5584;1.6543,-.2206,8.3098;.8414,1.5536,7.3713;.2115,1.8438,8.23;1.768,2.1503,7.4283;.3071,1.851,6.4502;-4.7573,-2.8851,7.0772;-5.0392,-2.3333,8.0168;-3.218,-1.1471,6.9516;-2.799,-.3808,6.291;-3.1228,3.2154,8.5293;-3.9233,3.6749,9.1357;-2.7331,3.9864,7.8434;-2.3047,2.9323,9.2156;-3.6344,1.999,7.7618;-4.4271,2.31,7.056;-2.8133,1.596,7.1447;-4.176,.9133,8.6864;-4.9749,1.3453,9.3215;-3.4063,.5562,9.3915;-4.8336,-.2796,8.0256;-5.2055,-1.2475,8.7609;-5.4626,-.009,7.1476;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263634526389</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">0.000301364206 0.000052317211 0.006230606378 0.001715635460</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">-0.116847394 0.000045086 0.000233805 0.000856709 0.001418780 0.002595500 0.002974879 0.003390233 0.004304648 0.004670729 0.005652442 0.005915725 0.006761751 0.007474162 0.008408603 0.009384815 0.009899099 0.010407764 0.011959069 0.013312074 0.014730119 0.018627120 0.019568305 0.022178618 0.023143945 0.025894412 0.026649624 0.028907425 0.031145030 0.039278838 0.040121147 0.040574287 0.043606259 0.047068774 0.047932674 0.051296443 0.051917580 0.052793768 0.053459784 0.054213946 0.055604357 0.058068432 0.058884224 0.061126391 0.063904535 0.065567757 0.066259765 0.067347380 0.072437070 0.075361789 0.077568370 0.078770142 0.082856116 0.083827669 0.086557897 0.087717252 0.093855991 0.095519940 0.097403937 0.106455538 0.109271253 0.112095041 0.114180831 0.116214436 0.116630088 0.118464116 0.124691563 0.129021106 0.133016983 0.136416164 0.142055149 0.144748928 0.149160921 0.149932674 0.155292358 0.160738222 0.177546957 0.182919510 0.188124110 0.190657195 0.200588902 0.204383986 0.209787258 0.212938051 0.218474934 0.229303111 0.234084160 0.250643347 0.262464255 0.268950187 0.288574904 0.300740349 0.307425212 0.340017009 0.371146736 0.394022651 0.408467707 0.460199838 0.510896811 0.555921938 0.573741706 0.610908096 0.628142101 0.657698545 0.700354949 0.758898106 0.772370413 0.776625405 0.779762120 0.791672525 0.793136466 0.796193831 0.811064921 0.825338012 0.830141158 0.848437056 0.851719645 0.864211599 0.878992406 0.893652253 0.903671323 0.906543796 0.912865465 0.922327871 0.923868466 0.932750221 0.941843410 0.962341747 0.989955587 1.004992038 1.035912796 1.043065099 1.086303646 1.092098448 1.297397745</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33538671" y3="-1.83060693" z3="1.82179444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7167765" y3="-0.87463501" z3="2.22129773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70355017" y3="-1.92194099" z3="0.78570796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23304985" y3="-1.76198986" z3="1.78169784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78118848" y3="-3.02143709" z3="2.66841584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48065704" y3="-3.95714114" z3="2.16393991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88577457" y3="-3.04416908" z3="2.72194353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21029001" y3="-3.04081395" z3="4.08817256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10563487" y3="-3.08639773" z3="4.04338122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.54408016" y3="-3.95842309" z3="4.60248002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6255675" y3="-1.83274405" z3="4.94198316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72890932" y3="-1.75895163" z3="4.94992579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2174967" y3="-0.90026526" z3="4.51886285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1574468" y3="-1.99164874" z3="6.36116806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34287003" y3="-1.6265397" z3="8.09650322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04031864" y3="-2.67294831" z3="7.90273665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93258052" y3="-1.66654313" z3="9.03033698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09272787" y3="-0.76879844" z3="8.30722465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59700553" y3="-1.09054407" z3="9.24174611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39645144" y3="0.28003418" z3="8.47048282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07754604" y3="-0.83947305" z3="7.16538281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56348509" y3="-0.56596015" z3="6.2091931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25101592" y3="-1.8890335" z3="7.04878704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1503494" y3="0.05439608" z3="7.36359773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.875573" y3="-0.15837747" z3="6.55756535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65444118" y3="-0.22138106" z3="8.30896082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84078989" y3="1.55142304" z3="7.36898606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21077707" y3="1.84206872" z3="8.22743366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76707473" y3="2.14846894" z3="7.42523226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3063063" y3="1.84786764" z3="6.44786826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75775809" y3="-2.88521521" z3="7.07840508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03913221" y3="-2.33361997" z3="8.01820671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21797212" y3="-1.14773105" z3="6.95293238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79879406" y3="-0.38127513" z3="6.29248495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12641527" y3="3.21764934" z3="8.52672715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.92733267" y3="3.67587216" z3="9.13347195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.73929876" y3="3.98887657" z3="7.83956033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30693446" y3="2.93722338" z3="9.21248611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63586356" y3="1.99950058" z3="7.76090069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42967142" y3="2.30825798" z3="7.05528846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81443905" y3="1.59746915" z3="7.14364368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17490436" y3="0.91341138" z3="8.68665555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97327225" y3="1.34467592" z3="9.32304751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40380217" y3="0.55708209" z3="9.39062721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83267398" y3="-0.27996363" z3="8.02669943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20480078" y3="-1.24692114" z3="8.76266556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46195249" y3="-0.0094503" z3="7.14874066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3354,-1.8306,1.8218;-4.7168,-.8746,2.2213;-4.7036,-1.9219,.7857;-3.233,-1.762,1.7817;-4.7812,-3.0214,2.6684;-4.4807,-3.9571,2.1639;-5.8858,-3.0442,2.7219;-4.2103,-3.0408,4.0882;-3.1056,-3.0864,4.0434;-4.5441,-3.9584,4.6025;-4.6256,-1.8327,4.942;-5.7289,-1.759,4.9499;-4.2175,-.9003,4.5189;-4.1574,-1.9916,6.3612;-2.3429,-1.6265,8.0965;-2.0403,-2.6729,7.9027;-2.9326,-1.6665,9.0303;-1.0927,-.7688,8.3072;-.597,-1.0905,9.2417;-1.3965,.28,8.4705;-.0775,-.8395,7.1654;-.5635,-.566,6.2092;.251,-1.889,7.0488;1.1503,.0544,7.3636;1.8756,-.1584,6.5576;1.6544,-.2214,8.309;.8408,1.5514,7.369;.2108,1.8421,8.2274;1.7671,2.1485,7.4252;.3063,1.8479,6.4479;-4.7578,-2.8852,7.0784;-5.0391,-2.3336,8.0182;-3.218,-1.1477,6.9529;-2.7988,-.3813,6.2925;-3.1264,3.2176,8.5267;-3.9273,3.6759,9.1335;-2.7393,3.9889,7.8396;-2.3069,2.9372,9.2125;-3.6359,1.9995,7.7609;-4.4297,2.3083,7.0553;-2.8144,1.5975,7.1436;-4.1749,.9134,8.6867;-4.9733,1.3447,9.323;-3.4038,.5571,9.3906;-4.8327,-.28,8.0267;-5.2048,-1.2469,8.7627;-5.462,-.0095,7.1487;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263634677507</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">0.000272278028 0.000050495039 0.008680101027 0.002479243171</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001652722414 0.001101814942</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.116852602 -0.000239256 0.000269389 0.001009193 0.001377574 0.002595738 0.002962327 0.003384641 0.004317801 0.004709182 0.005673262 0.005908405 0.006773804 0.007472724 0.008417945 0.009388678 0.009898224 0.010405436 0.011958946 0.013307153 0.014741734 0.018606473 0.019578221 0.022190016 0.023152568 0.025898448 0.026655517 0.028905842 0.031150079 0.039281068 0.040081208 0.040574662 0.043628374 0.047071503 0.047940184 0.051301678 0.051905178 0.052794575 0.053461918 0.054217429 0.055624257 0.058067415 0.058884256 0.061126734 0.063913537 0.065562887 0.066261244 0.067348077 0.072436890 0.075360504 0.077567862 0.078770117 0.082862785 0.083825491 0.086559973 0.087716100 0.093853552 0.095517871 0.097400557 0.106459386 0.109269936 0.112098501 0.114179437 0.116212039 0.116627723 0.118464529 0.124681264 0.129050625 0.133024704 0.136420023 0.142060231 0.144749804 0.149170206 0.149938293 0.155292266 0.160738497 0.177544789 0.182928693 0.188126139 0.190661901 0.200606090 0.204383325 0.209790328 0.212939292 0.218465327 0.229343031 0.234070866 0.250648637 0.262474654 0.268949132 0.288554288 0.300749096 0.307426954 0.340026570 0.371150716 0.394029390 0.408488770 0.460229605 0.510897199 0.555928554 0.573758058 0.610917608 0.628140972 0.657704650 0.700357834 0.758905502 0.772374121 0.776626312 0.779763001 0.791674026 0.793143662 0.796195640 0.811068009 0.825343323 0.830141713 0.848437058 0.851727417 0.864214809 0.878993449 0.893650864 0.903672881 0.906544600 0.912870989 0.922332638 0.923867276 0.932751870 0.941861130 0.962339772 0.989955268 1.004992260 1.035922169 1.043067948 1.086403528 1.092112853 1.297460451</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33211369" y3="-1.82734282" z3="1.82352934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71658646" y3="-0.87282044" z3="2.22341048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69860317" y3="-1.91892476" z3="0.78691248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22996267" y3="-1.75570104" z3="1.78485407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.77599868" y3="-3.02002019" z3="2.66862303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.47234293" y3="-3.95450878" z3="2.16374663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88060516" y3="-3.04567002" z3="2.72068099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20713128" y3="-3.03902486" z3="4.08915277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10232156" y3="-3.08191858" z3="4.04579106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5394028" y3="-3.9578633" z3="4.60233479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62653813" y3="-1.83257401" z3="4.94320792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73002922" y3="-1.76169625" z3="4.95023803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22045954" y3="-0.89885255" z3="4.52090692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15904539" y3="-1.99126768" z3="6.36261457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34396173" y3="-1.62595609" z3="8.09769338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04229755" y3="-2.67271196" z3="7.90480101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93345809" y3="-1.66475151" z3="9.03176714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0931431" y3="-0.7690087" z3="8.30681713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59733459" y3="-1.08935651" z3="9.24168448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39604929" y3="0.28021398" z3="8.46814225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07839034" y3="-0.84262909" z3="7.16496638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56464639" y3="-0.57140484" z3="6.20810908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24997686" y3="-1.89256105" z3="7.05087607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14970415" y3="0.05150725" z3="7.36061436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87478646" y3="-0.1634415" z3="6.55502189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65404972" y3="-0.22171297" z3="8.30672049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84023962" y3="1.54879672" z3="7.36188603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21046481" y3="1.84163124" z3="8.21979575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76653228" y3="2.14609646" z3="7.41655216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30547162" y3="1.8424594" z3="6.44001027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75961482" y3="-2.88462665" z3="7.07992857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04015296" y3="-2.33298008" z3="8.01989201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21917755" y3="-1.14763211" z3="6.95391097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80006454" y3="-0.38147801" z3="6.29327174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.12788225" y3="3.21802751" z3="8.52752481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9287818" y3="3.67562214" z3="9.13488471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74151193" y3="3.98966984" z3="7.84030675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.30784335" y3="2.93793629" z3="9.21274631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63724182" y3="1.9995498" z3="7.76185295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43105132" y3="2.30794184" z3="7.05610557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81579691" y3="1.59737468" z3="7.14482635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17624044" y3="0.91389299" z3="8.68806442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97428446" y3="1.34556268" z3="9.3244224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4049878" y3="0.55777058" z3="9.3919498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83425648" y3="-0.27945713" z3="8.02867645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20533325" y3="-1.24734554" z3="8.76449985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46406612" y3="-0.00947712" z3="7.15102723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3321,-1.8273,1.8235;-4.7166,-.8728,2.2234;-4.6986,-1.9189,.7869;-3.23,-1.7557,1.7849;-4.776,-3.02,2.6686;-4.4723,-3.9545,2.1637;-5.8806,-3.0457,2.7207;-4.2071,-3.039,4.0892;-3.1023,-3.0819,4.0458;-4.5394,-3.9579,4.6023;-4.6265,-1.8326,4.9432;-5.73,-1.7617,4.9502;-4.2205,-.8989,4.5209;-4.159,-1.9913,6.3626;-2.344,-1.626,8.0977;-2.0423,-2.6727,7.9048;-2.9335,-1.6648,9.0318;-1.0931,-.769,8.3068;-.5973,-1.0894,9.2417;-1.396,.2802,8.4681;-.0784,-.8426,7.165;-.5646,-.5714,6.2081;.25,-1.8926,7.0509;1.1497,.0515,7.3606;1.8748,-.1634,6.555;1.654,-.2217,8.3067;.8402,1.5488,7.3619;.2105,1.8416,8.2198;1.7665,2.1461,7.4166;.3055,1.8425,6.44;-4.7596,-2.8846,7.0799;-5.0402,-2.333,8.0199;-3.2192,-1.1476,6.9539;-2.8001,-.3815,6.2933;-3.1279,3.218,8.5275;-3.9288,3.6756,9.1349;-2.7415,3.9897,7.8403;-2.3078,2.9379,9.2127;-3.6372,1.9995,7.7619;-4.4311,2.3079,7.0561;-2.8158,1.5974,7.1448;-4.1762,.9139,8.6881;-4.9743,1.3456,9.3244;-3.405,.5578,9.3919;-4.8343,-.2795,8.0287;-5.2053,-1.2473,8.7645;-5.4641,-.0095,7.151;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263634706433</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">0.000568469957 0.000088285452 0.010850403993 0.003572987184</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">-0.116859022 -0.000143307 0.000253556 0.000952487 0.001302904 0.002590612 0.002952239 0.003365100 0.004318499 0.004654563 0.005652907 0.005887832 0.006745772 0.007474604 0.008411115 0.009360126 0.009883481 0.010406480 0.011952742 0.013258778 0.014738517 0.018559450 0.019595528 0.022182845 0.023059797 0.025848844 0.026653492 0.028840783 0.031148831 0.039283112 0.039904898 0.040575138 0.043637812 0.047059950 0.047939781 0.051305639 0.051862628 0.052794908 0.053463515 0.054216062 0.055629018 0.058057817 0.058878639 0.061126290 0.063918949 0.065545788 0.066256830 0.067343329 0.072437971 0.075324401 0.077566152 0.078763929 0.082866611 0.083819266 0.086561220 0.087713272 0.093838106 0.095502662 0.097370248 0.106460560 0.109265505 0.112104545 0.114176449 0.116205852 0.116626104 0.118464659 0.124641692 0.129090412 0.133013888 0.136420058 0.142062178 0.144749395 0.149179907 0.149946651 0.155284186 0.160728659 0.177495848 0.182937612 0.188122055 0.190673152 0.200616630 0.204324792 0.209789911 0.212939962 0.218384747 0.229345919 0.234040296 0.250652272 0.262488176 0.268948028 0.288497717 0.300768485 0.307425963 0.340026121 0.371155249 0.394023297 0.408493492 0.460226538 0.510882689 0.555940440 0.573774961 0.610907360 0.628136279 0.657706851 0.700357947 0.758913881 0.772381245 0.776628623 0.779762266 0.791674168 0.793150062 0.796198101 0.811063146 0.825326127 0.830133643 0.848410850 0.851723974 0.864204620 0.878985157 0.893581653 0.903670485 0.906537797 0.912872402 0.922340591 0.923856489 0.932746952 0.941833051 0.962323169 0.989955703 1.004976856 1.035921805 1.043015921 1.086573100 1.092134068 1.297557995</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32721257" y3="-1.82171983" z3="1.8267046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71529565" y3="-0.86877639" z3="2.22709346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69128112" y3="-1.9125007" z3="0.78909305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22511889" y3="-1.74699092" z3="1.79071549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76958784" y3="-3.017108" z3="2.66881946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.46227109" y3="-3.94992689" z3="2.16310351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.87419058" y3="-3.04587447" z3="2.71847447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20328387" y3="-3.03700154" z3="4.09046127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09825372" y3="-3.0770394" z3="4.04934822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53414409" y3="-3.95759496" z3="4.6013948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62747528" y3="-1.83286909" z3="4.94556261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73116825" y3="-1.76542866" z3="4.95147283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22375723" y3="-0.8973614" z3="4.52483452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16052967" y3="-1.99142264" z3="6.36508543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34526756" y3="-1.626189" z3="8.09992339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0447645" y3="-2.67345839" z3="7.90743877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93360655" y3="-1.66366942" z3="9.03476097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09351924" y3="-0.76978362" z3="8.30662082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59764936" y3="-1.0884258" z3="9.24212498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3956142" y3="0.28025127" z3="8.46570161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07947799" y3="-0.84715574" z3="7.16413195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56632635" y3="-0.57860832" z3="6.20706259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24814424" y3="-1.8976006" z3="7.05290346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14926362" y3="0.04680657" z3="7.35605045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87358571" y3="-0.17118294" z3="6.55064964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65398195" y3="-0.22394846" z3="8.3024864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84087912" y3="1.54407271" z3="7.35299165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21097597" y3="1.83996608" z3="8.20977774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76757543" y3="2.1407008" z3="7.40570176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30664884" y3="1.83568001" z3="6.43010077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7610104" y3="-2.88488402" z3="7.08232249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04124447" y3="-2.33391554" z3="8.02255227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2210575" y3="-1.14742402" z3="6.95688715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80199256" y3="-0.38084704" z3="6.29639654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13299734" y3="3.22042084" z3="8.52681352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.93419956" y3="3.67749958" z3="9.13394321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74817618" y3="3.99178559" z3="7.83854855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31224612" y3="2.94226059" z3="9.21201914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6407249" y3="2.00062465" z3="7.76244886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43583407" y3="2.3072978" z3="7.05735308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81901713" y3="1.59979156" z3="7.14465276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17667587" y3="0.91403371" z3="8.68952086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97428089" y3="1.34447024" z3="9.32751216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40365972" y3="0.55865141" z3="9.39190137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83464466" y3="-0.28006774" z3="8.03085188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20613826" y3="-1.24630073" z3="8.76771297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46484368" y3="-0.00989984" z3="7.15332435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3272,-1.8217,1.8267;-4.7153,-.8688,2.2271;-4.6913,-1.9125,.7891;-3.2251,-1.747,1.7907;-4.7696,-3.0171,2.6688;-4.4623,-3.9499,2.1631;-5.8742,-3.0459,2.7185;-4.2033,-3.037,4.0905;-3.0983,-3.077,4.0493;-4.5341,-3.9576,4.6014;-4.6275,-1.8329,4.9456;-5.7312,-1.7654,4.9515;-4.2238,-.8974,4.5248;-4.1605,-1.9914,6.3651;-2.3453,-1.6262,8.0999;-2.0448,-2.6735,7.9074;-2.9336,-1.6637,9.0348;-1.0935,-.7698,8.3066;-.5976,-1.0884,9.2421;-1.3956,.2803,8.4657;-.0795,-.8472,7.1641;-.5663,-.5786,6.2071;.2481,-1.8976,7.0529;1.1493,.0468,7.3561;1.8736,-.1712,6.5506;1.654,-.2239,8.3025;.8409,1.5441,7.353;.211,1.84,8.2098;1.7676,2.1407,7.4057;.3066,1.8357,6.4301;-4.761,-2.8849,7.0823;-5.0412,-2.3339,8.0226;-3.2211,-1.1474,6.9569;-2.802,-.3808,6.2964;-3.133,3.2204,8.5268;-3.9342,3.6775,9.1339;-2.7482,3.9918,7.8385;-2.3122,2.9423,9.212;-3.6407,2.0006,7.7624;-4.4358,2.3073,7.0574;-2.819,1.5998,7.1447;-4.1767,.914,8.6895;-4.9743,1.3445,9.3275;-3.4037,.5587,9.3919;-4.8346,-.2801,8.0309;-5.2061,-1.2463,8.7677;-5.4648,-.0099,7.1533;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263634551389</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">0.000785900173 0.000118456632 0.014604627181 0.005151876501</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">-0.116865086 -0.000152464 0.000136953 0.000922622 0.001248364 0.002585174 0.002949083 0.003354430 0.004313817 0.004648858 0.005677434 0.005870845 0.006757041 0.007476135 0.008408787 0.009344773 0.009872331 0.010402072 0.011936009 0.013236923 0.014745583 0.018508610 0.019616564 0.022175380 0.023008720 0.025815429 0.026651153 0.028816320 0.031148622 0.039285326 0.039812420 0.040577034 0.043642674 0.047060225 0.047942984 0.051317989 0.051845306 0.052795119 0.053466204 0.054214432 0.055633502 0.058057235 0.058881112 0.061128350 0.063925889 0.065538237 0.066256162 0.067344231 0.072440370 0.075312886 0.077565327 0.078764168 0.082873949 0.083815465 0.086560980 0.087714719 0.093826785 0.095492542 0.097376969 0.106461290 0.109264152 0.112106911 0.114175888 0.116205363 0.116628756 0.118465559 0.124629128 0.129102330 0.133014767 0.136420998 0.142064886 0.144749465 0.149181433 0.149954241 0.155281545 0.160723164 0.177487314 0.182943621 0.188121149 0.190673860 0.200620666 0.204302842 0.209793481 0.212938240 0.218355891 0.229357743 0.234037545 0.250655975 0.262493480 0.268949036 0.288485585 0.300769219 0.307425410 0.340028755 0.371155101 0.394025178 0.408487347 0.460227554 0.510874975 0.555947632 0.573774028 0.610904267 0.628136015 0.657709009 0.700358110 0.758915337 0.772379891 0.776626134 0.779760894 0.791674770 0.793149565 0.796198823 0.811058560 0.825323929 0.830132355 0.848393720 0.851725009 0.864202126 0.878979025 0.893552099 0.903670234 0.906531641 0.912875666 0.922341351 0.923855088 0.932745345 0.941824359 0.962321335 0.989954475 1.004974868 1.035921199 1.042998411 1.086597388 1.092144719 1.297565073</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32107717" y3="-1.81061619" z3="1.83237654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71047603" y3="-0.85950299" z3="2.23559445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68264906" y3="-1.89789607" z3="0.79366088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21898745" y3="-1.73509631" z3="1.79890984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76464263" y3="-3.00921187" z3="2.66920327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.45588953" y3="-3.94004652" z3="2.16053604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8694025" y3="-3.03857162" z3="2.71649725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.20179527" y3="-3.03373592" z3="4.09206247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09669135" y3="-3.07278501" z3="4.05279387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.53300143" y3="-3.95621896" z3="4.59937323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62875923" y3="-1.83295761" z3="4.95023433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73259351" y3="-1.76794737" z3="4.95676878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2271994" y3="-0.89584312" z3="4.53118916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16104762" y3="-1.99301431" z3="6.36938498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34459871" y3="-1.62652974" z3="8.10336576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04530696" y3="-2.67438237" z3="7.91319456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93224026" y3="-1.66138885" z3="9.03865798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09209661" y3="-0.77085345" z3="8.30693026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.595959" y3="-1.08661134" z3="9.24317251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39332567" y3="0.27979327" z3="8.46243657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07869478" y3="-0.85306147" z3="7.16443266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5658418" y3="-0.58796551" z3="6.20626178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24837562" y3="-1.90410321" z3="7.05725501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15064171" y3="0.04106804" z3="7.35271334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87496109" y3="-0.18042846" z3="6.54812821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65530686" y3="-0.22601172" z3="8.30046402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84266826" y3="1.53865512" z3="7.34373217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21320368" y3="1.83771767" z3="8.19972402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76951439" y3="2.13550861" z3="7.39455757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30818327" y3="1.82657122" z3="6.42002556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76108111" y3="-2.88661766" z3="7.08680764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03959211" y3="-2.33542782" z3="8.02785828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22061494" y3="-1.14959732" z3="6.95977855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80221103" y3="-0.38346864" z3="6.29871937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14239701" y3="3.22271665" z3="8.51861522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94565496" y3="3.67913147" z3="9.1237962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.7604854" y3="3.99296323" z3="7.82736324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32063036" y3="2.95057229" z3="9.20495138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64548242" y3="1.99777058" z3="7.7592659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4410453" y3="2.29854191" z3="7.05218964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82220601" y3="1.59676534" z3="7.14410223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17880665" y3="0.9136394" z3="8.69044325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97587527" y3="1.34511792" z3="9.32800259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40439759" y3="0.56124695" z3="9.39276612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83595938" y3="-0.28242047" z3="8.03531693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20338655" y3="-1.25070611" z3="8.77308642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46823685" y3="-0.01542439" z3="7.15865178">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3211,-1.8106,1.8324;-4.7105,-.8595,2.2356;-4.6826,-1.8979,.7937;-3.219,-1.7351,1.7989;-4.7646,-3.0092,2.6692;-4.4559,-3.94,2.1605;-5.8694,-3.0386,2.7165;-4.2018,-3.0337,4.0921;-3.0967,-3.0728,4.0528;-4.533,-3.9562,4.5994;-4.6288,-1.833,4.9502;-5.7326,-1.7679,4.9568;-4.2272,-.8958,4.5312;-4.161,-1.993,6.3694;-2.3446,-1.6265,8.1034;-2.0453,-2.6744,7.9132;-2.9322,-1.6614,9.0387;-1.0921,-.7709,8.3069;-.596,-1.0866,9.2432;-1.3933,.2798,8.4624;-.0787,-.8531,7.1644;-.5658,-.588,6.2063;.2484,-1.9041,7.0573;1.1506,.0411,7.3527;1.875,-.1804,6.5481;1.6553,-.226,8.3005;.8427,1.5387,7.3437;.2132,1.8377,8.1997;1.7695,2.1355,7.3946;.3082,1.8266,6.42;-4.7611,-2.8866,7.0868;-5.0396,-2.3354,8.0279;-3.2206,-1.1496,6.9598;-2.8022,-.3835,6.2987;-3.1424,3.2227,8.5186;-3.9457,3.6791,9.1238;-2.7605,3.993,7.8274;-2.3206,2.9506,9.205;-3.6455,1.9978,7.7593;-4.441,2.2985,7.0522;-2.8222,1.5968,7.1441;-4.1788,.9136,8.6904;-4.9759,1.3451,9.328;-3.4044,.5612,9.3928;-4.836,-.2824,8.0353;-5.2034,-1.2507,8.7731;-5.4682,-.0154,7.1587;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263633179186</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">0.001410161085 0.000206882097 0.024342604663 0.007445161373</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">-0.116869665 -0.000182777 0.000188750 0.000928656 0.001248332 0.002584795 0.002952485 0.003357858 0.004318697 0.004654955 0.005687359 0.005875968 0.006758120 0.007481169 0.008409544 0.009344783 0.009875960 0.010410141 0.011937389 0.013238616 0.014755087 0.018517389 0.019636902 0.022176288 0.023008900 0.025817586 0.026651466 0.028816239 0.031149160 0.039285527 0.039812660 0.040578241 0.043653270 0.047062578 0.047949700 0.051321818 0.051847086 0.052795580 0.053468466 0.054214269 0.055633788 0.058057376 0.058882475 0.061128959 0.063929866 0.065538891 0.066256132 0.067344983 0.072440799 0.075313212 0.077566019 0.078763655 0.082875454 0.083815593 0.086564029 0.087715001 0.093828688 0.095493694 0.097379794 0.106462426 0.109264173 0.112110327 0.114176691 0.116206562 0.116630027 0.118465591 0.124629411 0.129126303 0.133017473 0.136421092 0.142064984 0.144751439 0.149183759 0.149959440 0.155281698 0.160723068 0.177487805 0.182949287 0.188121400 0.190676251 0.200629325 0.204305845 0.209794066 0.212941811 0.218356660 0.229373407 0.234037958 0.250661642 0.262514988 0.268951663 0.288489657 0.300796315 0.307429531 0.340033490 0.371157761 0.394025484 0.408489136 0.460229498 0.510878486 0.555959467 0.573779671 0.610906922 0.628136688 0.657709362 0.700359254 0.758918202 0.772381842 0.776626358 0.779761857 0.791675063 0.793150304 0.796200347 0.811059626 0.825324088 0.830133160 0.848395748 0.851730087 0.864202492 0.878982638 0.893557948 0.903671639 0.906531595 0.912877693 0.922359666 0.923855085 0.932747312 0.941824497 0.962322171 0.989954659 1.004979342 1.035925892 1.043005805 1.086765320 1.092173419 1.297678720</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31062078" y3="-1.7997925" z3="1.838707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70768898" y3="-0.85192693" z3="2.24241584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.66690209" y3="-1.88602244" z3="0.79802889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20878154" y3="-1.71771751" z3="1.81091931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7511889" y3="-3.00366387" z3="2.66993278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.43464883" y3="-3.93110128" z3="2.16009767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.85587457" y3="-3.03962353" z3="2.71209809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19374176" y3="-3.02954492" z3="4.09505801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08823435" y3="-3.06239309" z3="4.06080347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52194645" y3="-3.95566132" z3="4.5977793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63087875" y3="-1.8333548" z3="4.9547784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7350215" y3="-1.77565014" z3="4.95846553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23430423" y3="-0.89243201" z3="4.53925374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16428918" y3="-1.99336107" z3="6.3741887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34735392" y3="-1.6267885" z3="8.1079743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05020034" y3="-2.67565338" z3="7.91853219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93322179" y3="-1.65919354" z3="9.04466442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09293731" y3="-0.77224905" z3="8.30677124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59656729" y3="-1.08413543" z3="9.24427817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39249513" y3="0.27992392" z3="8.45721165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08101308" y3="-0.86255585" z3="7.16329875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56964537" y3="-0.60345717" z3="6.20446834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24488732" y3="-1.91464877" z3="7.06233863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14935341" y3="0.03152299" z3="7.34312209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8717319" y3="-0.19652884" z3="6.53876157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65549647" y3="-0.22956751" z3="8.29151598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84340335" y3="1.52927824" z3="7.32369403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21349695" y3="1.8356825" z3="8.17690255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77110085" y3="2.12497331" z3="7.37021497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31014087" y3="1.8115993" z3="6.39705872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76449626" y3="-2.88690433" z3="7.09140833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0426384" y3="-2.3372101" z3="8.03264896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22459086" y3="-1.14918187" z3="6.96571033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80627106" y3="-0.38226864" z3="6.30498963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15218708" y3="3.22719613" z3="8.51973259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95630492" y3="3.68165995" z3="9.1250082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77283206" y3="3.99804033" z3="7.8277444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32940976" y3="2.95779484" z3="9.20594645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65188356" y3="2.00041944" z3="7.76105459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44948026" y3="2.29858651" z3="7.0550602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82761644" y3="1.60250762" z3="7.14445878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18004455" y3="0.91396198" z3="8.6928947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97672115" y3="1.34279837" z3="9.33331215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40267013" y3="0.5628868" z3="9.39268634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83690325" y3="-0.28348675" z3="8.03879315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.2060335" y3="-1.24752817" z3="8.7786888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46945578" y3="-0.01589163" z3="7.16187993">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3106,-1.7998,1.8387;-4.7077,-.8519,2.2424;-4.6669,-1.886,.798;-3.2088,-1.7177,1.8109;-4.7512,-3.0037,2.6699;-4.4346,-3.9311,2.1601;-5.8559,-3.0396,2.7121;-4.1937,-3.0295,4.0951;-3.0882,-3.0624,4.0608;-4.5219,-3.9557,4.5978;-4.6309,-1.8334,4.9548;-5.735,-1.7757,4.9585;-4.2343,-.8924,4.5393;-4.1643,-1.9934,6.3742;-2.3474,-1.6268,8.108;-2.0502,-2.6757,7.9185;-2.9332,-1.6592,9.0447;-1.0929,-.7722,8.3068;-.5966,-1.0841,9.2443;-1.3925,.2799,8.4572;-.081,-.8626,7.1633;-.5696,-.6035,6.2045;.2449,-1.9146,7.0623;1.1494,.0315,7.3431;1.8717,-.1965,6.5388;1.6555,-.2296,8.2915;.8434,1.5293,7.3237;.2135,1.8357,8.1769;1.7711,2.125,7.3702;.3101,1.8116,6.3971;-4.7645,-2.8869,7.0914;-5.0426,-2.3372,8.0326;-3.2246,-1.1492,6.9657;-2.8063,-.3823,6.305;-3.1522,3.2272,8.5197;-3.9563,3.6817,9.125;-2.7728,3.998,7.8277;-2.3294,2.9578,9.2059;-3.6519,2.0004,7.7611;-4.4495,2.2986,7.0551;-2.8276,1.6025,7.1445;-4.18,.914,8.6929;-4.9767,1.3428,9.3333;-3.4027,.5629,9.3927;-4.8369,-.2835,8.0388;-5.206,-1.2475,8.7787;-5.4695,-.0159,7.1619;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263629959455</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">0.002055710697 0.000304733968 0.030181726107 0.008401470285</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">-0.116879144 -0.000203062 0.000202184 0.000927102 0.001246836 0.002585085 0.002963118 0.003361602 0.004322212 0.004665275 0.005707196 0.005885889 0.006760212 0.007493408 0.008412907 0.009347004 0.009878930 0.010429411 0.011937003 0.013240659 0.014768917 0.018533327 0.019681163 0.022178923 0.023010594 0.025821443 0.026651792 0.028817489 0.031150859 0.039285939 0.039811907 0.040581039 0.043678534 0.047067781 0.047966417 0.051329038 0.051848521 0.052796652 0.053472637 0.054214036 0.055633952 0.058058063 0.058884500 0.061131572 0.063938271 0.065540574 0.066256284 0.067346572 0.072442321 0.075315256 0.077566512 0.078763831 0.082877776 0.083816127 0.086566378 0.087715872 0.093830079 0.095495048 0.097389228 0.106465215 0.109264880 0.112115219 0.114179595 0.116210764 0.116632931 0.118465876 0.124629537 0.129170076 0.133023950 0.136421559 0.142065285 0.144754505 0.149186458 0.149968808 0.155281688 0.160722555 0.177489880 0.182959273 0.188121801 0.190679934 0.200645577 0.204313546 0.209795681 0.212948747 0.218357557 0.229396980 0.234048877 0.250681912 0.262548274 0.268956170 0.288507804 0.300841295 0.307445645 0.340036684 0.371166043 0.394025702 0.408494791 0.460229616 0.510886806 0.555980682 0.573786830 0.610912231 0.628138315 0.657711097 0.700361766 0.758920737 0.772382710 0.776626275 0.779762070 0.791676325 0.793150850 0.796202819 0.811059513 0.825324396 0.830134526 0.848396145 0.851740803 0.864203276 0.878989763 0.893563228 0.903673670 0.906532735 0.912882401 0.922389425 0.923857097 0.932751101 0.941824537 0.962323591 0.989955494 1.004986643 1.035934362 1.043026800 1.087083053 1.092243986 1.297911809</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.30051154" y3="-1.79390644" z3="1.84171415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70907505" y3="-0.85056493" z3="2.24471676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65103705" y3="-1.88310381" z3="0.7992685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.19932115" y3="-1.70051129" z3="1.81889395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.73252412" y3="-3.00252394" z3="2.66996424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.40472662" y3="-3.92660363" z3="2.16037263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.83719181" y3="-3.04953385" z3="2.70755984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18140268" y3="-3.02358183" z3="4.09749851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07542956" y3="-3.04534113" z3="4.06711173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50248424" y3="-3.95293343" z3="4.59876488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63357638" y3="-1.83251821" z3="4.956957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73843606" y3="-1.78575104" z3="4.95828423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.24478048" y3="-0.88796217" z3="4.54231871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16955561" y3="-1.98935616" z3="6.37746128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35274769" y3="-1.62277822" z3="8.11066041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06008539" y3="-2.67311193" z3="7.9243533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93654561" y3="-1.65036473" z3="9.04842019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09519422" y3="-0.77239321" z3="8.30410086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59866739" y3="-1.08189127" z3="9.24223568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39069665" y3="0.28147231" z3="8.45018403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08530677" y3="-0.87184531" z3="7.15960943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57493023" y3="-0.61883766" z3="6.19959171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23858849" y3="-1.92506924" z3="7.06579001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14699784" y3="0.02164451" z3="7.33190538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86931182" y3="-0.21434049" z3="6.52949653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65253615" y3="-0.23220482" z3="8.2828236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84309136" y3="1.51961172" z3="7.30060637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21638033" y3="1.83340932" z3="8.15327433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77153938" y3="2.11469706" z3="7.34003324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30737688" y3="1.79489179" z3="6.37410298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76926007" y3="-2.88321672" z3="7.09501002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04561318" y3="-2.33326819" z3="8.03650169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22969584" y3="-1.14563351" z3="6.96788801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81177661" y3="-0.37894382" z3="6.30707428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15609376" y3="3.22829299" z3="8.5266624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95988159" y3="3.68270555" z3="9.13261547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77714563" y3="3.99928574" z3="7.83482898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33287723" y3="2.95845078" z3="9.21219857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65707433" y3="2.00223632" z3="7.76828692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4551619" y3="2.30090531" z3="7.06320821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83420727" y3="1.60381824" z3="7.15108135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18474201" y3="0.9163062" z3="8.7004399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97903914" y3="1.3459142" z3="9.34251363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4062879" y3="0.56389679" z3="9.39831441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84364219" y3="-0.279183" z3="8.04616814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20910319" y3="-1.2491193" z3="8.78351138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47747817" y3="-0.01180826" z3="7.17097402">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3005,-1.7939,1.8417;-4.7091,-.8506,2.2447;-4.651,-1.8831,.7993;-3.1993,-1.7005,1.8189;-4.7325,-3.0025,2.67;-4.4047,-3.9266,2.1604;-5.8372,-3.0495,2.7076;-4.1814,-3.0236,4.0975;-3.0754,-3.0453,4.0671;-4.5025,-3.9529,4.5988;-4.6336,-1.8325,4.957;-5.7384,-1.7858,4.9583;-4.2448,-.888,4.5423;-4.1696,-1.9894,6.3775;-2.3527,-1.6228,8.1107;-2.0601,-2.6731,7.9244;-2.9365,-1.6504,9.0484;-1.0952,-.7724,8.3041;-.5987,-1.0819,9.2422;-1.3907,.2815,8.4502;-.0853,-.8718,7.1596;-.5749,-.6188,6.1996;.2386,-1.9251,7.0658;1.147,.0216,7.3319;1.8693,-.2143,6.5295;1.6525,-.2322,8.2828;.8431,1.5196,7.3006;.2164,1.8334,8.1533;1.7715,2.1147,7.34;.3074,1.7949,6.3741;-4.7693,-2.8832,7.095;-5.0456,-2.3333,8.0365;-3.2297,-1.1456,6.9679;-2.8118,-.3789,6.3071;-3.1561,3.2283,8.5267;-3.9599,3.6827,9.1326;-2.7771,3.9993,7.8348;-2.3329,2.9585,9.2122;-3.6571,2.0022,7.7683;-4.4552,2.3009,7.0632;-2.8342,1.6038,7.1511;-4.1847,.9163,8.7004;-4.979,1.3459,9.3425;-3.4063,.5639,9.3983;-4.8436,-.2792,8.0462;-5.2091,-1.2491,8.7835;-5.4775,-.0118,7.171;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263625854640</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">0.002493174190 0.000391041851 0.029681425698 0.008443902373</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">-0.116889818 -0.000264405 0.000188730 0.000927663 0.001251361 0.002586725 0.002988971 0.003364702 0.004322110 0.004666586 0.005730898 0.005898618 0.006761833 0.007512922 0.008418289 0.009352325 0.009880856 0.010454149 0.011940818 0.013243531 0.014778062 0.018544595 0.019744857 0.022184309 0.023014536 0.025825295 0.026652593 0.028818648 0.031153388 0.039286537 0.039814656 0.040585234 0.043706941 0.047069902 0.047983149 0.051332273 0.051851410 0.052798304 0.053486229 0.054213609 0.055633884 0.058059312 0.058888130 0.061137182 0.063951045 0.065543126 0.066256611 0.067347378 0.072446131 0.075315715 0.077567160 0.078764656 0.082879819 0.083817237 0.086571653 0.087716763 0.093831133 0.095496785 0.097398559 0.106469834 0.109265845 0.112119063 0.114183455 0.116214750 0.116636465 0.118466587 0.124630017 0.129216046 0.133033658 0.136421597 0.142066988 0.144761759 0.149188255 0.149978572 0.155281867 0.160722074 0.177488533 0.182969331 0.188121941 0.190681303 0.200664013 0.204326282 0.209801202 0.212956765 0.218361062 0.229423872 0.234056131 0.250709761 0.262606053 0.268961148 0.288535523 0.300896273 0.307479072 0.340045392 0.371170923 0.394026367 0.408496847 0.460229691 0.510899760 0.556000980 0.573789354 0.610915032 0.628144922 0.657715637 0.700372853 0.758923115 0.772382816 0.776626273 0.779762066 0.791676830 0.793150835 0.796205687 0.811059163 0.825325415 0.830137799 0.848396363 0.851757224 0.864205406 0.878997117 0.893571509 0.903677928 0.906535253 0.912888613 0.922439988 0.923860157 0.932754782 0.941829066 0.962327445 0.989955981 1.005007371 1.035940849 1.043036646 1.087450498 1.092359721 1.298217477</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">133</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.29066819" y3="-1.78821006" z3="1.84536622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71105085" y3="-0.84913319" z3="2.24623449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63476243" y3="-1.88054107" z3="0.80122297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.19040073" y3="-1.68361297" z3="1.82840702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.71480723" y3="-3.00189255" z3="2.67095642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.3750452" y3="-3.92217951" z3="2.1628931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.81906562" y3="-3.06005444" z3="2.70302241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16974232" y3="-3.01908988" z3="4.10094065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.06342938" y3="-3.03049504" z3="4.07659395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.48446148" y3="-3.95250951" z3="4.59902073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63697542" y3="-1.8328169" z3="4.95907193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74188505" y3="-1.79621218" z3="4.95469601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25474682" y3="-0.88369264" z3="4.54856281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17563554" y3="-1.98844477" z3="6.38061928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35779762" y3="-1.6218305" z3="8.11353398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06631474" y3="-2.67278648" z3="7.92684177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94032743" y3="-1.6483571" z3="9.05252514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09846978" y3="-0.77248898" z3="8.30314167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60170549" y3="-1.07785141" z3="9.2425052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39231989" y3="0.28253471" z3="8.4437995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08978521" y3="-0.88028661" z3="7.15853266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.58105531" y3="-0.63422132" z3="6.19719675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23403395" y3="-1.93438802" z3="7.07165897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14256429" y3="0.01410364" z3="7.32165965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86295181" y3="-0.22902993" z3="6.51997978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.650057" y3="-0.23178881" z3="8.27365268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83945386" y3="1.5123562" z3="7.27652525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2105648" y3="1.83511015" z3="8.12466548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76841684" y3="2.10713306" z3="7.31235262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30616716" y3="1.77914564" z3="6.34473926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77670699" y3="-2.88114328" z3="7.09803918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05307409" y3="-2.33263413" z3="8.03913824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23649814" y3="-1.14368811" z3="6.97246449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81837932" y3="-0.37669645" z3="6.31168415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15560094" y3="3.22935617" z3="8.53757101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95705088" y3="3.68222952" z3="9.14777978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77693085" y3="4.00315749" z3="7.84831905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33122391" y3="2.95505778" z3="9.21984735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65994821" y3="2.00672098" z3="7.77461975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.45932184" y3="2.30924932" z3="7.07248585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83825139" y3="1.60991844" z3="7.15368561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1869076" y3="0.91756849" z3="8.70380983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98187856" y3="1.34481368" z3="9.34749484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40801896" y3="0.56437479" z3="9.40082704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84619747" y3="-0.2779011" z3="8.04800886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21619014" y3="-1.24164412" z3="8.78684042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47906274" y3="-0.00787171" z3="7.17181801">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2907,-1.7882,1.8454;-4.7111,-.8491,2.2462;-4.6348,-1.8805,.8012;-3.1904,-1.6836,1.8284;-4.7148,-3.0019,2.671;-4.375,-3.9222,2.1629;-5.8191,-3.0601,2.703;-4.1697,-3.0191,4.1009;-3.0634,-3.0305,4.0766;-4.4845,-3.9525,4.599;-4.637,-1.8328,4.9591;-5.7419,-1.7962,4.9547;-4.2547,-.8837,4.5486;-4.1756,-1.9884,6.3806;-2.3578,-1.6218,8.1135;-2.0663,-2.6728,7.9268;-2.9403,-1.6484,9.0525;-1.0985,-.7725,8.3031;-.6017,-1.0779,9.2425;-1.3923,.2825,8.4438;-.0898,-.8803,7.1585;-.5811,-.6342,6.1972;.234,-1.9344,7.0717;1.1426,.0141,7.3217;1.863,-.229,6.52;1.6501,-.2318,8.2737;.8395,1.5124,7.2765;.2106,1.8351,8.1247;1.7684,2.1071,7.3124;.3062,1.7791,6.3447;-4.7767,-2.8811,7.098;-5.0531,-2.3326,8.0391;-3.2365,-1.1437,6.9725;-2.8184,-.3767,6.3117;-3.1556,3.2294,8.5376;-3.9571,3.6822,9.1478;-2.7769,4.0032,7.8483;-2.3312,2.9551,9.2198;-3.6599,2.0067,7.7746;-4.4593,2.3092,7.0725;-2.8383,1.6099,7.1537;-4.1869,.9176,8.7038;-4.9819,1.3448,9.3475;-3.408,.5644,9.4008;-4.8462,-.2779,8.048;-5.2162,-1.2416,8.7868;-5.4791,-.0079,7.1718;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263620074382</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">0.002920896559 0.000464428134 0.030032387389 0.008412794029</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">-0.116903616 -0.000365618 0.000186228 0.000927228 0.001266369 0.002586575 0.003025378 0.003367220 0.004320846 0.004665694 0.005745778 0.005913859 0.006765111 0.007535603 0.008421002 0.009358950 0.009882758 0.010480006 0.011942766 0.013245276 0.014787410 0.018555727 0.019821707 0.022192042 0.023019733 0.025830225 0.026655068 0.028819455 0.031158689 0.039286696 0.039814738 0.040590559 0.043751197 0.047073105 0.048005291 0.051336227 0.051853050 0.052804076 0.053507618 0.054213833 0.055636201 0.058060092 0.058891482 0.061154784 0.063961151 0.065544923 0.066257187 0.067347920 0.072450636 0.075317364 0.077567859 0.078768527 0.082880108 0.083818802 0.086573921 0.087718065 0.093831590 0.095497941 0.097412855 0.106477113 0.109268696 0.112121771 0.114190721 0.116220042 0.116641459 0.118467826 0.124630918 0.129281908 0.133043631 0.136422228 0.142070255 0.144771705 0.149189455 0.149988749 0.155282435 0.160722069 0.177487527 0.182974855 0.188125416 0.190682644 0.200686170 0.204341795 0.209807450 0.212967420 0.218366814 0.229447731 0.234095846 0.250762194 0.262661068 0.268969489 0.288562920 0.300953573 0.307547097 0.340049933 0.371181280 0.394028609 0.408499561 0.460235522 0.510922759 0.556024136 0.573792104 0.610918928 0.628152246 0.657733984 0.700384725 0.758923777 0.772382839 0.776626764 0.779765944 0.791677547 0.793150872 0.796208249 0.811059691 0.825327603 0.830140775 0.848396655 0.851772274 0.864206454 0.879009648 0.893576341 0.903682280 0.906539833 0.912891404 0.922487729 0.923867368 0.932769698 0.941842669 0.962329851 0.989959247 1.005014325 1.035968824 1.043066245 1.087945085 1.092498832 1.298674357</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">134</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.28031475" y3="-1.78316294" z3="1.84835377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71212657" y3="-0.84867811" z3="2.24799994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61879595" y3="-1.87836786" z3="0.8023102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.1810082" y3="-1.66729775" z3="1.83679833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.69590515" y3="-3.0013947" z3="2.67099834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.34501281" y3="-3.91806448" z3="2.16335934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.79967696" y3="-3.07061251" z3="2.69827239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15689365" y3="-3.01378059" z3="4.10336213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05036327" y3="-3.01378136" z3="4.08291283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.4640251" y3="-3.95032194" z3="4.60017404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63942349" y3="-1.83297045" z3="4.96112819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74486956" y3="-1.8076013" z3="4.95483255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26534197" y3="-0.88062547" z3="4.55056624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.18100809" y3="-1.98431129" z3="6.38379399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36385583" y3="-1.61736902" z3="8.1161495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07679241" y3="-2.66979051" z3="7.93268607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94401144" y3="-1.63915013" z3="9.05639604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10171281" y3="-0.77164926" z3="8.29992528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60472672" y3="-1.07492116" z3="9.23985925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3917148" y3="0.28524193" z3="8.43667208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09541695" y3="-0.88781976" z3="7.1535492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.58769337" y3="-0.64681715" z3="6.19229439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22540098" y3="-1.94292401" z3="7.07279557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1397125" y3="0.00457694" z3="7.30971444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86047865" y3="-0.2468214" z3="6.51057997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64545841" y3="-0.23536818" z3="8.26389085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84065816" y3="1.50238557" z3="7.25438086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2149861" y3="1.83195995" z3="8.10179464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77094835" y3="2.09481262" z3="7.2835103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30580927" y3="1.76465319" z3="6.32391451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78105169" y3="-2.87791405" z3="7.10160874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05588774" y3="-2.32898372" z3="8.04285706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2420994" y3="-1.1397779" z3="6.97435172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82424937" y3="-0.37296476" z3="6.31343605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15840293" y3="3.22988592" z3="8.54505552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95832458" y3="3.68331671" z3="9.15682831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78012149" y3="4.00346538" z3="7.8558163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33314247" y3="2.9538203" z3="9.22597689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.66625136" y3="2.00948261" z3="7.78215011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4669934" y3="2.31423299" z3="7.08248863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.84728892" y3="1.61237659" z3="7.15864578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19166902" y3="0.91996935" z3="8.71161261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98337602" y3="1.34761015" z3="9.3581791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41078215" y3="0.56462382" z3="9.40537596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85360307" y3="-0.27285465" z3="8.05550984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21952293" y3="-1.24402475" z3="8.79131798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48748007" y3="-0.00295559" z3="7.18116598">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2803,-1.7832,1.8484;-4.7121,-.8487,2.248;-4.6188,-1.8784,.8023;-3.181,-1.6673,1.8368;-4.6959,-3.0014,2.671;-4.345,-3.9181,2.1634;-5.7997,-3.0706,2.6983;-4.1569,-3.0138,4.1034;-3.0504,-3.0138,4.0829;-4.464,-3.9503,4.6002;-4.6394,-1.833,4.9611;-5.7449,-1.8076,4.9548;-4.2653,-.8806,4.5506;-4.181,-1.9843,6.3838;-2.3639,-1.6174,8.1161;-2.0768,-2.6698,7.9327;-2.944,-1.6392,9.0564;-1.1017,-.7716,8.2999;-.6047,-1.0749,9.2399;-1.3917,.2852,8.4367;-.0954,-.8878,7.1535;-.5877,-.6468,6.1923;.2254,-1.9429,7.0728;1.1397,.0046,7.3097;1.8605,-.2468,6.5106;1.6455,-.2354,8.2639;.8407,1.5024,7.2544;.215,1.832,8.1018;1.7709,2.0948,7.2835;.3058,1.7647,6.3239;-4.7811,-2.8779,7.1016;-5.0559,-2.329,8.0429;-3.2421,-1.1398,6.9744;-2.8242,-.373,6.3134;-3.1584,3.2299,8.5451;-3.9583,3.6833,9.1568;-2.7801,4.0035,7.8558;-2.3331,2.9538,9.226;-3.6663,2.0095,7.7822;-4.467,2.3142,7.0825;-2.8473,1.6124,7.1586;-4.1917,.92,8.7116;-4.9834,1.3476,9.3582;-3.4108,.5646,9.4054;-4.8536,-.2729,8.0555;-5.2195,-1.244,8.7913;-5.4875,-.003,7.1812;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263613772248</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">0.003113937401 0.000494317926 0.030824168222 0.008389586373</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">-0.116917307 -0.000428754 0.000196900 0.000927823 0.001307138 0.002586467 0.003052864 0.003368411 0.004319732 0.004666157 0.005759286 0.005929267 0.006769128 0.007547094 0.008424086 0.009366798 0.009883269 0.010498635 0.011946183 0.013248369 0.014790503 0.018563952 0.019892731 0.022200994 0.023027653 0.025836603 0.026660035 0.028819699 0.031162903 0.039287188 0.039818343 0.040595092 0.043802463 0.047073928 0.048026689 0.051337169 0.051857994 0.052810631 0.053536046 0.054215212 0.055637366 0.058060819 0.058895307 0.061178499 0.063973998 0.065547216 0.066258254 0.067348159 0.072456750 0.075317701 0.077567934 0.078774546 0.082880966 0.083821205 0.086577527 0.087719967 0.093832345 0.095499194 0.097422922 0.106491900 0.109271243 0.112122864 0.114197628 0.116223064 0.116644023 0.118471780 0.124633794 0.129347648 0.133061974 0.136422513 0.142079380 0.144787683 0.149190062 0.149996406 0.155283642 0.160721870 0.177486435 0.182979340 0.188132379 0.190683106 0.200718089 0.204360142 0.209813122 0.212975035 0.218389670 0.229498326 0.234121197 0.250821474 0.262723165 0.268973703 0.288590219 0.300992223 0.307651210 0.340053860 0.371189121 0.394028857 0.408504105 0.460240823 0.510941893 0.556044093 0.573792406 0.610924265 0.628171963 0.657748226 0.700416272 0.758923930 0.772383627 0.776629948 0.779779619 0.791677888 0.793151057 0.796210654 0.811060215 0.825335416 0.830143208 0.848401305 0.851797419 0.864207061 0.879012900 0.893582438 0.903691384 0.906554027 0.912896022 0.922561477 0.923869161 0.932782286 0.941869574 0.962332505 0.989960301 1.005033343 1.035987656 1.043075411 1.088477368 1.092748619 1.299229691</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">135</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.2692002" y3="-1.77227316" z3="1.85409038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71034721" y3="-0.84233659" z3="2.25349986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60089829" y3="-1.86777593" z3="0.80631199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.17101354" y3="-1.64770283" z3="1.84814446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.67920861" y3="-2.99568589" z3="2.67213341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.31870579" y3="-3.90813776" z3="2.16428251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78244643" y3="-3.07342013" z3="2.6941663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14711302" y3="-3.00783343" z3="4.10697318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04070051" y3="-2.99929176" z3="4.09215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.44929136" y3="-3.94850654" z3="4.59912127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64272121" y3="-1.83314576" z3="4.96525971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74779371" y3="-1.81679063" z3="4.95413021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2748668" y3="-0.87623751" z3="4.55971073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.18613453" y3="-1.98502502" z3="6.38863492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36710611" y3="-1.61760751" z3="8.1201706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0815127" y3="-2.67070483" z3="7.93729155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94580278" y3="-1.6372267" z3="9.06153651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10309901" y3="-0.77333686" z3="8.299682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60577541" y3="-1.07189586" z3="9.24088145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39134163" y3="0.28447229" z3="8.43037336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09777897" y3="-0.89862666" z3="7.15394377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5914513" y3="-0.66574813" z3="6.19011852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22400343" y3="-1.95451147" z3="7.08148649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13663789" y3="-0.00413939" z3="7.3008073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.85593609" y3="-0.26285478" z3="6.50305968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6442331" y3="-0.23427852" z3="8.25691559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83644768" y3="1.49405309" z3="7.22943792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.20863866" y3="1.83281986" z3="8.07216344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76659703" y3="2.08760211" z3="7.25503391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30345246" y3="1.74544124" z3="6.29309035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78772797" y3="-2.87692128" z3="7.10649534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.06160041" y3="-2.32930533" z3="8.04800196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24736834" y3="-1.13968002" z3="6.98025053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82968679" y3="-0.37283187" z3="6.31894558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16235385" y3="3.23208505" z3="8.5484268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96113009" y3="3.68472801" z3="9.16222492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78553556" y3="4.0066078" z3="7.85913732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33574861" y3="2.95600438" z3="9.22728501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.67086213" y3="2.01117017" z3="7.78549868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4734928" y3="2.31544308" z3="7.08798666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.85268675" y3="1.61494154" z3="7.15997623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19392798" y3="0.92052204" z3="8.71480507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9864615" y3="1.34628145" z3="9.36236463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4121467" y3="0.56676155" z3="9.4082801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85511788" y3="-0.27412865" z3="8.05911668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22383202" y3="-1.23846149" z3="8.79760951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48944188" y3="-0.0031741" z3="7.18434545">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2692,-1.7723,1.8541;-4.7103,-.8423,2.2535;-4.6009,-1.8678,.8063;-3.171,-1.6477,1.8481;-4.6792,-2.9957,2.6721;-4.3187,-3.9081,2.1643;-5.7824,-3.0734,2.6942;-4.1471,-3.0078,4.107;-3.0407,-2.9993,4.0922;-4.4493,-3.9485,4.5991;-4.6427,-1.8331,4.9653;-5.7478,-1.8168,4.9541;-4.2749,-.8762,4.5597;-4.1861,-1.985,6.3886;-2.3671,-1.6176,8.1202;-2.0815,-2.6707,7.9373;-2.9458,-1.6372,9.0615;-1.1031,-.7733,8.2997;-.6058,-1.0719,9.2409;-1.3913,.2845,8.4304;-.0978,-.8986,7.1539;-.5915,-.6657,6.1901;.224,-1.9545,7.0815;1.1366,-.0041,7.3008;1.8559,-.2629,6.5031;1.6442,-.2343,8.2569;.8364,1.4941,7.2294;.2086,1.8328,8.0722;1.7666,2.0876,7.255;.3035,1.7454,6.2931;-4.7877,-2.8769,7.1065;-5.0616,-2.3293,8.048;-3.2474,-1.1397,6.9803;-2.8297,-.3728,6.3189;-3.1624,3.2321,8.5484;-3.9611,3.6847,9.1622;-2.7855,4.0066,7.8591;-2.3357,2.956,9.2273;-3.6709,2.0112,7.7855;-4.4735,2.3154,7.088;-2.8527,1.6149,7.16;-4.1939,.9205,8.7148;-4.9865,1.3463,9.3624;-3.4121,.5668,9.4083;-4.8551,-.2741,8.0591;-5.2238,-1.2385,8.7976;-5.4894,-.0032,7.1843;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263607840922</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">0.003035332570 0.000480151568 0.024766981832 0.008359532619</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">-0.116929608 -0.000404684 0.000201960 0.000927046 0.001344636 0.002585829 0.003058758 0.003369568 0.004321385 0.004674257 0.005760797 0.005943472 0.006777652 0.007550140 0.008425261 0.009372551 0.009884453 0.010501956 0.011946821 0.013250131 0.014795382 0.018570358 0.019937525 0.022206541 0.023032653 0.025841984 0.026668989 0.028819852 0.031166903 0.039289162 0.039819002 0.040596020 0.043860938 0.047075923 0.048044599 0.051338409 0.051860297 0.052820063 0.053558440 0.054215157 0.055641416 0.058060769 0.058896608 0.061211737 0.063980429 0.065550164 0.066259794 0.067348693 0.072460224 0.075317586 0.077568189 0.078782192 0.082883389 0.083825052 0.086579307 0.087724997 0.093834282 0.095500202 0.097430559 0.106508649 0.109274326 0.112123408 0.114205604 0.116226201 0.116646678 0.118476718 0.124637828 0.129415179 0.133078711 0.136422972 0.142089036 0.144807503 0.149190640 0.150003728 0.155283744 0.160721714 0.177488312 0.182979846 0.188149717 0.190683388 0.200747456 0.204375357 0.209818543 0.212981812 0.218413637 0.229539070 0.234180755 0.250900125 0.262766912 0.268978200 0.288607313 0.301019644 0.307785561 0.340069427 0.371205477 0.394028855 0.408506436 0.460250834 0.510963659 0.556061331 0.573792686 0.610931951 0.628189960 0.657771392 0.700437270 0.758924403 0.772384066 0.776636460 0.779802958 0.791678189 0.793151158 0.796212871 0.811061549 0.825352131 0.830145035 0.848401813 0.851824571 0.864209306 0.879017142 0.893586590 0.903697800 0.906569488 0.912899395 0.922602268 0.923879110 0.932809111 0.941909996 0.962334611 0.989963649 1.005037471 1.036021317 1.043094032 1.088959576 1.093010211 1.299810630</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">136</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.25687602" y3="-1.75860386" z3="1.86225074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70458442" y3="-0.83234455" z3="2.26298457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.58350008" y3="-1.85160916" z3="0.81228212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.15930242" y3="-1.62854179" z3="1.86245706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.66491765" y3="-2.98734587" z3="2.67321031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.29786984" y3="-3.89589381" z3="2.16309086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.76767923" y3="-3.07037231" z3="2.68976014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.13867769" y3="-3.00270533" z3="4.1103331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.03220394" y3="-2.98789575" z3="4.10020524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.43755568" y3="-3.94693099" z3="4.59767457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64459177" y3="-1.83427663" z3="4.97126719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74993452" y3="-1.82588701" z3="4.95961321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.28305138" y3="-0.87435075" z3="4.56717412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.18885694" y3="-1.98493177" z3="6.3947691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36984585" y3="-1.61591461" z3="8.12568235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08764605" y3="-2.67052608" z3="7.94637478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94640214" y3="-1.63070484" z3="9.06850736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10375012" y3="-0.773543" z3="8.2984926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60576474" y3="-1.06832017" z3="9.2406085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38954341" y3="0.28614657" z3="8.42393184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.10113113" y3="-0.90725487" z3="7.15065335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59637174" y3="-0.67897215" z3="6.18811878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.21712683" y3="-1.96403961" z3="7.08368104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13615626" y3="-0.01536266" z3="7.28984111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.85515388" y3="-0.28180321" z3="6.49402881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.64277036" y3="-0.24042584" z3="8.24690829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84074701" y3="1.48177227" z3="7.20929923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21398173" y3="1.82706575" z3="8.04970779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77247869" y3="2.07234351" z3="7.23026693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30849885" y3="1.72983819" z3="6.27335796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78896486" y3="-2.87828697" z3="7.11287013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.06111753" y3="-2.33049044" z3="8.05489318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24995374" y3="-1.1398582" z3="6.98464653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.83289087" y3="-0.37308673" z3="6.32306228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17476388" y3="3.2355826" z3="8.5451163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97419058" y3="3.68567462" z3="9.16024683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.80323063" y3="4.01071509" z3="7.85348425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.34528227" y3="2.96393849" z3="9.22265191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.68035368" y3="2.01193404" z3="7.78548398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.48506934" y3="2.31260843" z3="7.08850808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.86192175" y3="1.6175467" z3="7.15905844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19782925" y3="0.92135562" z3="8.7184887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98774038" y3="1.34702663" z3="9.36866393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41222394" y3="0.56911206" z3="9.40860611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8597725" y3="-0.2736376" z3="8.06626972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22329986" y3="-1.24365401" z3="8.80427206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49573583" y3="-0.00575271" z3="7.19249633">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2569,-1.7586,1.8623;-4.7046,-.8323,2.263;-4.5835,-1.8516,.8123;-3.1593,-1.6285,1.8625;-4.6649,-2.9873,2.6732;-4.2979,-3.8959,2.1631;-5.7677,-3.0704,2.6898;-4.1387,-3.0027,4.1103;-3.0322,-2.9879,4.1002;-4.4376,-3.9469,4.5977;-4.6446,-1.8343,4.9713;-5.7499,-1.8259,4.9596;-4.2831,-.8744,4.5672;-4.1889,-1.9849,6.3948;-2.3698,-1.6159,8.1257;-2.0876,-2.6705,7.9464;-2.9464,-1.6307,9.0685;-1.1038,-.7735,8.2985;-.6058,-1.0683,9.2406;-1.3895,.2861,8.4239;-.1011,-.9073,7.1507;-.5964,-.679,6.1881;.2171,-1.964,7.0837;1.1362,-.0154,7.2898;1.8552,-.2818,6.494;1.6428,-.2404,8.2469;.8407,1.4818,7.2093;.214,1.8271,8.0497;1.7725,2.0723,7.2303;.3085,1.7298,6.2734;-4.789,-2.8783,7.1129;-5.0611,-2.3305,8.0549;-3.25,-1.1399,6.9846;-2.8329,-.3731,6.3231;-3.1748,3.2356,8.5451;-3.9742,3.6857,9.1602;-2.8032,4.0107,7.8535;-2.3453,2.9639,9.2227;-3.6804,2.0119,7.7855;-4.4851,2.3126,7.0885;-2.8619,1.6175,7.1591;-4.1978,.9214,8.7185;-4.9877,1.347,9.3687;-3.4122,.5691,9.4086;-4.8598,-.2736,8.0663;-5.2233,-1.2437,8.8043;-5.4957,-.0058,7.1925;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263603106411</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">0.002720074972 0.000430434328 0.028226824336 0.008425276687</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">-0.116938666 -0.000304518 0.000173381 0.000927192 0.001397308 0.002585533 0.003058271 0.003370017 0.004324034 0.004681255 0.005761846 0.005953449 0.006784170 0.007549891 0.008425239 0.009376628 0.009885513 0.010501029 0.011946908 0.013253400 0.014796713 0.018576663 0.019959713 0.022209218 0.023035677 0.025846859 0.026676266 0.028819630 0.031169089 0.039291731 0.039823269 0.040596357 0.043909685 0.047076876 0.048057337 0.051338572 0.051865443 0.052825983 0.053571480 0.054215174 0.055641681 0.058061150 0.058897845 0.061236635 0.063985066 0.065553300 0.066262009 0.067351031 0.072464182 0.075316699 0.077568342 0.078789299 0.082885913 0.083829319 0.086581213 0.087728643 0.093835501 0.095501224 0.097433022 0.106522183 0.109276521 0.112124060 0.114211828 0.116229898 0.116648303 0.118483014 0.124643401 0.129483430 0.133093498 0.136423651 0.142100708 0.144829954 0.149191046 0.150007408 0.155283795 0.160720953 0.177495804 0.182980647 0.188168262 0.190683928 0.200779574 0.204383631 0.209820562 0.212986372 0.218456017 0.229599683 0.234219605 0.250942957 0.262793349 0.268980112 0.288621512 0.301028687 0.307901322 0.340084328 0.371222268 0.394033960 0.408508585 0.460253863 0.510969805 0.556077858 0.573794197 0.610943395 0.628207775 0.657787150 0.700457660 0.758927732 0.772384316 0.776648598 0.779841741 0.791678515 0.793151807 0.796214663 0.811061507 0.825378419 0.830145358 0.848401881 0.851863237 0.864210637 0.879017289 0.893590458 0.903706800 0.906594212 0.912900595 0.922633198 0.923885111 0.932833748 0.941951994 0.962335918 0.989966744 1.005039939 1.036057514 1.043102415 1.089322563 1.093261661 1.300316532</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">137</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.26892874" y3="-1.76983142" z3="1.8557238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70747194" y3="-0.83922253" z3="2.25628548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.60158364" y3="-1.86311711" z3="0.80784266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.17049476" y3="-1.64814557" z3="1.84976726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.68189929" y3="-2.99313578" z3="2.67227202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.32403723" y3="-3.90581621" z3="2.16311813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.78515512" y3="-3.06798042" z3="2.69441099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.14914716" y3="-3.00830937" z3="4.10689788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.04276815" y3="-3.00213685" z3="4.09159512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.45308667" y3="-3.94866128" z3="4.59841245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64198462" y3="-1.83363048" z3="4.96657903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74715711" y3="-1.81569028" z3="4.95739809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.27342025" y3="-0.8774993" z3="4.56004882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.18450174" y3="-1.98571209" z3="6.3895056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36593439" y3="-1.61765833" z3="8.12106925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.08064929" y3="-2.6709761" z3="7.93921953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94452431" y3="-1.63648156" z3="9.06250676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.10211533" y3="-0.77312671" z3="8.29985659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60461" y3="-1.07184255" z3="9.2409456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39051366" y3="0.28489325" z3="8.43080966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09730335" y3="-0.89777516" z3="7.15326869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.59101985" y3="-0.66338879" z3="6.19086474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2230598" y3="-1.95361911" z3="7.07950131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.13820036" y3="-0.00486714" z3="7.30101217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.85785752" y3="-0.26323695" z3="6.50333411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6449369" y3="-0.23698727" z3="8.25657123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.83986822" y3="1.49275263" z3="7.23259787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2127139" y3="1.83016983" z3="8.07595652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77055035" y3="2.08496125" z3="7.25849375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3068683" y3="1.7470695" z3="6.29824121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.78500872" y3="-2.87871577" z3="7.10741265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05858552" y3="-2.33062274" z3="8.04912258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24553506" y3="-1.14074315" z3="6.98010374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8280927" y3="-0.37392926" z3="6.31877809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16701447" y3="3.23304525" z3="8.54333525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96691237" y3="3.68472254" z3="9.15651663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79232228" y3="4.00733183" z3="7.85260278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33961454" y3="2.95996015" z3="9.22267005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.67292787" y3="2.01013368" z3="7.78252937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.47575001" y3="2.31193508" z3="7.08399857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.85381261" y3="1.61448917" z3="7.15790842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19414205" y3="0.92018097" z3="8.71396134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9857252" y3="1.34650909" z3="9.36187274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41110068" y3="0.56726597" z3="9.40653742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85532987" y3="-0.2747052" z3="8.0600949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.22109853" y3="-1.24274471" z3="8.79812061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.49026029" y3="-0.00577371" z3="7.1856804">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2689,-1.7698,1.8557;-4.7075,-.8392,2.2563;-4.6016,-1.8631,.8078;-3.1705,-1.6481,1.8498;-4.6819,-2.9931,2.6723;-4.324,-3.9058,2.1631;-5.7852,-3.068,2.6944;-4.1491,-3.0083,4.1069;-3.0428,-3.0021,4.0916;-4.4531,-3.9487,4.5984;-4.642,-1.8336,4.9666;-5.7472,-1.8157,4.9574;-4.2734,-.8775,4.56;-4.1845,-1.9857,6.3895;-2.3659,-1.6177,8.1211;-2.0806,-2.671,7.9392;-2.9445,-1.6365,9.0625;-1.1021,-.7731,8.2999;-.6046,-1.0718,9.2409;-1.3905,.2849,8.4308;-.0973,-.8978,7.1533;-.591,-.6634,6.1909;.2231,-1.9536,7.0795;1.1382,-.0049,7.301;1.8579,-.2632,6.5033;1.6449,-.237,8.2566;.8399,1.4928,7.2326;.2127,1.8302,8.076;1.7706,2.085,7.2585;.3069,1.7471,6.2982;-4.785,-2.8787,7.1074;-5.0586,-2.3306,8.0491;-3.2455,-1.1407,6.9801;-2.8281,-.3739,6.3188;-3.167,3.233,8.5433;-3.9669,3.6847,9.1565;-2.7923,4.0073,7.8526;-2.3396,2.96,9.2227;-3.6729,2.0101,7.7825;-4.4758,2.3119,7.084;-2.8538,1.6145,7.1579;-4.1941,.9202,8.714;-4.9857,1.3465,9.3619;-3.4111,.5673,9.4065;-4.8553,-.2747,8.0601;-5.2211,-1.2427,8.7981;-5.4903,-.0058,7.1857;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263615147229</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">0.000718479275 0.000117814669 0.026522420847 0.008426888401</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">-0.116972659 -0.001189434 0.000036396 0.000925563 0.001376954 0.002585410 0.003048496 0.003368582 0.004328797 0.004678007 0.005762985 0.005960371 0.006773589 0.007542023 0.008425784 0.009370407 0.009884179 0.010505816 0.011954256 0.013250649 0.014797119 0.018590216 0.020005456 0.022209806 0.023040959 0.025847780 0.026683853 0.028824098 0.031170201 0.039292101 0.039838114 0.040596169 0.044021754 0.047073213 0.048086882 0.051339187 0.051884382 0.052834557 0.053605149 0.054216854 0.055645327 0.058061105 0.058898054 0.061287841 0.063997544 0.065556981 0.066267235 0.067354882 0.072470555 0.075320550 0.077568006 0.078803683 0.082893095 0.083845191 0.086576397 0.087730967 0.093834368 0.095498343 0.097443149 0.106557759 0.109284184 0.112123318 0.114225600 0.116228006 0.116648488 0.118496164 0.124663546 0.129658743 0.133123560 0.136426295 0.142126471 0.144876465 0.149192633 0.150012941 0.155283647 0.160721165 0.177521000 0.182979727 0.188208251 0.190685309 0.200855410 0.204389751 0.209819985 0.212998653 0.218568160 0.229746739 0.234345907 0.251048802 0.262846933 0.268985239 0.288609348 0.301040943 0.308164242 0.340129525 0.371260591 0.394044035 0.408508936 0.460258256 0.510980273 0.556116113 0.573795758 0.610974107 0.628240112 0.657825110 0.700487370 0.758935626 0.772385286 0.776676191 0.779927460 0.791678408 0.793153465 0.796212983 0.811063239 0.825430679 0.830145743 0.848402123 0.851941031 0.864212280 0.879017619 0.893590663 0.903722228 0.906649121 0.912902069 0.922688230 0.923897673 0.932882404 0.942026538 0.962335686 0.989974007 1.005041033 1.036137658 1.043111870 1.089934160 1.093885730 1.301296067</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">138</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.26605036" y3="-1.756791" z3="1.8623297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69556514" y3="-0.82420515" z3="2.26773578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.5995752" y3="-1.84158287" z3="0.81420645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.16661468" y3="-1.64534125" z3="1.85640346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.68974123" y3="-2.98049083" z3="2.67278752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.34062823" y3="-3.89364885" z3="2.15862158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.7936977" y3="-3.04488112" z3="2.69502442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.15709441" y3="-3.00819761" z3="4.10728236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.05080752" y3="-3.01073958" z3="4.09160222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.46822385" y3="-3.94878547" z3="4.59372511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.64089252" y3="-1.83431043" z3="4.97260713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74577099" y3="-1.81065865" z3="4.96672094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.26909132" y3="-0.87860268" z3="4.56818642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17973642" y3="-1.99114755" z3="6.39394603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.36036492" y3="-1.61993839" z3="8.12486404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.07447867" y3="-2.67333172" z3="7.94452506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93869081" y3="-1.63743526" z3="9.06650434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0971828" y3="-0.77410059" z3="8.30159373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59853596" y3="-1.07143952" z3="9.24243068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38624456" y3="0.28368629" z3="8.43173622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.09292845" y3="-0.89967816" z3="7.15480725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.58595545" y3="-0.66388855" z3="6.19141223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.22622868" y3="-1.95610324" z3="7.08047486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1441861" y3="-0.00909403" z3="7.30338536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86307154" y3="-0.2674108" z3="6.50517407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6505179" y3="-0.24345937" z3="8.25886185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84809697" y3="1.48966301" z3="7.23732318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22078919" y3="1.82624004" z3="8.08100417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7799008" y3="2.08022124" z3="7.26559191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31653685" y3="1.74641886" z3="6.30225604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77897717" y3="-2.88436806" z3="7.11184816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.05203547" y3="-2.33730437" z3="8.05494515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.24127892" y3="-1.14494031" z3="6.9847526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.82527206" y3="-0.37758405" z3="6.32301858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.18519946" y3="3.23794788" z3="8.52322317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98947841" y3="3.68907192" z3="9.13045357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81529438" y3="4.00842321" z3="7.82608036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35692778" y3="2.97761987" z3="9.20631879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.68016354" y3="2.00455842" z3="7.77230097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.48488913" y3="2.29415266" z3="7.07095815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.85764283" y3="1.61041526" z3="7.15171268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19384337" y3="0.91699122" z3="8.71046547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98615712" y3="1.34233135" z3="9.35857482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40764982" y3="0.57060838" z3="9.40278778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.85104853" y3="-0.28382638" z3="8.06186234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21385005" y3="-1.24714174" z3="8.80456907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48923286" y3="-0.01858476" z3="7.18835608">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2661,-1.7568,1.8623;-4.6956,-.8242,2.2677;-4.5996,-1.8416,.8142;-3.1666,-1.6453,1.8564;-4.6897,-2.9805,2.6728;-4.3406,-3.8936,2.1586;-5.7937,-3.0449,2.695;-4.1571,-3.0082,4.1073;-3.0508,-3.0107,4.0916;-4.4682,-3.9488,4.5937;-4.6409,-1.8343,4.9726;-5.7458,-1.8107,4.9667;-4.2691,-.8786,4.5682;-4.1797,-1.9911,6.3939;-2.3604,-1.6199,8.1249;-2.0745,-2.6733,7.9445;-2.9387,-1.6374,9.0665;-1.0972,-.7741,8.3016;-.5985,-1.0714,9.2424;-1.3862,.2837,8.4317;-.0929,-.8997,7.1548;-.586,-.6639,6.1914;.2262,-1.9561,7.0805;1.1442,-.0091,7.3034;1.8631,-.2674,6.5052;1.6505,-.2435,8.2589;.8481,1.4897,7.2373;.2208,1.8262,8.081;1.7799,2.0802,7.2656;.3165,1.7464,6.3023;-4.779,-2.8844,7.1118;-5.052,-2.3373,8.0549;-3.2413,-1.1449,6.9848;-2.8253,-.3776,6.323;-3.1852,3.2379,8.5232;-3.9895,3.6891,9.1305;-2.8153,4.0084,7.8261;-2.3569,2.9776,9.2063;-3.6802,2.0046,7.7723;-4.4849,2.2942,7.071;-2.8576,1.6104,7.1517;-4.1938,.917,8.7105;-4.9862,1.3423,9.3586;-3.4076,.5706,9.4028;-4.851,-.2838,8.0619;-5.2139,-1.2471,8.8046;-5.4892,-.0186,7.1884;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263608110440</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">0.003386514561 0.000510581899 0.029134134476 0.008426097461</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">-0.116976137 -0.000036412 0.000116079 0.000928090 0.001378856 0.002585060 0.003058202 0.003369752 0.004328289 0.004679517 0.005763381 0.005963655 0.006774563 0.007544323 0.008426106 0.009369784 0.009885997 0.010504423 0.011952252 0.013251936 0.014800029 0.018596118 0.020006185 0.022211376 0.023038659 0.025850368 0.026688461 0.028822427 0.031170245 0.039294338 0.039839772 0.040597856 0.044052146 0.047074990 0.048095699 0.051343149 0.051885482 0.052838862 0.053607457 0.054217485 0.055645385 0.058061627 0.058898438 0.061288353 0.064004067 0.065556392 0.066267633 0.067356285 0.072469287 0.075320403 0.077568898 0.078802828 0.082892687 0.083844666 0.086575495 0.087732568 0.093835108 0.095498584 0.097444921 0.106565189 0.109283733 0.112123223 0.114226339 0.116228164 0.116646415 0.118500320 0.124668697 0.129704009 0.133134008 0.136426703 0.142130197 0.144889983 0.149195730 0.150023018 0.155285737 0.160721373 0.177520842 0.182980245 0.188217713 0.190686956 0.200886175 0.204393259 0.209821791 0.212999194 0.218590593 0.229812869 0.234361084 0.251070598 0.262881063 0.268988991 0.288594961 0.301057400 0.308268841 0.340130482 0.371274882 0.394055891 0.408507233 0.460258093 0.510983199 0.556141941 0.573798837 0.611003683 0.628254155 0.657829890 0.700500592 0.758936616 0.772386736 0.776681497 0.779952674 0.791679699 0.793153529 0.796212789 0.811063364 0.825452870 0.830145717 0.848402282 0.851999504 0.864222071 0.879020427 0.893595035 0.903735308 0.906679619 0.912907003 0.922710089 0.923898727 0.932894309 0.942037834 0.962334481 0.989974824 1.005043369 1.036164468 1.043117121 1.090194667 1.094455132 1.301994097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">139</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.27695554" y3="-1.76555891" z3="1.85782387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69575117" y3="-0.82815134" z3="2.26401799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.61712305" y3="-1.84872618" z3="0.81152308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.17633238" y3="-1.66448636" z3="1.84625722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7081341" y3="-2.98414477" z3="2.67230084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.36976236" y3="-3.90155899" z3="2.15801992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.81260785" y3="-3.03856367" z3="2.70001616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.16860031" y3="-3.01357179" z3="4.10419091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.06218631" y3="-3.02603446" z3="4.0831793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.48585472" y3="-3.95027173" z3="4.59429755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63817106" y3="-1.8335927" z3="4.96930354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74321473" y3="-1.79981354" z3="4.96731029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25915223" y3="-0.88205062" z3="4.5616032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17470539" y3="-1.99216602" z3="6.38967909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35554075" y3="-1.62317268" z3="8.12087942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06691229" y3="-2.67541529" z3="7.9381746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93571341" y3="-1.64462862" z3="9.06120449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09461415" y3="-0.77515731" z3="8.30374682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59691399" y3="-1.07584945" z3="9.2442007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38710317" y3="0.28120522" z3="8.43873615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08819605" y3="-0.89107446" z3="7.15773072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.58072314" y3="-0.648665" z3="6.19652895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.232259" y3="-1.94640887" z3="7.075812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14695263" y3="0.00084011" z3="7.31455667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86675631" y3="-0.24938832" z3="6.51435105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65378327" y3="-0.2404426" z3="8.2680557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84800904" y3="1.49934622" z3="7.26069222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22036843" y3="1.82806981" z3="8.1072477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77839413" y3="2.09198921" z3="7.29330827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31521213" y3="1.76244745" z3="6.32834105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77359722" y3="-2.88655809" z3="7.10727684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04722462" y3="-2.33821113" z3="8.05012699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23481128" y3="-1.14774597" z3="6.97932041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81829307" y3="-0.38062983" z3="6.31793299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.18072999" y3="3.23668845" z3="8.51862718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9865861" y3="3.68680863" z3="9.12526186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.81042867" y3="4.0083083" z3="7.82240984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35320652" y3="2.97673127" z3="9.20281599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.67364211" y3="2.00289805" z3="7.76667711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.47585592" y3="2.29213731" z3="7.06215183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.84868836" y3="1.60847269" z3="7.14891026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.19060726" y3="0.91661846" z3="8.70478595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98400565" y3="1.34381029" z3="9.34981171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40641571" y3="0.57044136" z3="9.39937415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84741632" y3="-0.28361941" z3="8.05674043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20899368" y3="-1.25146358" z3="8.79798623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.48444833" y3="-0.02035385" z3="7.18205259">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.277,-1.7656,1.8578;-4.6958,-.8282,2.264;-4.6171,-1.8487,.8115;-3.1763,-1.6645,1.8463;-4.7081,-2.9841,2.6723;-4.3698,-3.9016,2.158;-5.8126,-3.0386,2.7;-4.1686,-3.0136,4.1042;-3.0622,-3.026,4.0832;-4.4859,-3.9503,4.5943;-4.6382,-1.8336,4.9693;-5.7432,-1.7998,4.9673;-4.2592,-.8821,4.5616;-4.1747,-1.9922,6.3897;-2.3555,-1.6232,8.1209;-2.0669,-2.6754,7.9382;-2.9357,-1.6446,9.0612;-1.0946,-.7752,8.3037;-.5969,-1.0758,9.2442;-1.3871,.2812,8.4387;-.0882,-.8911,7.1577;-.5807,-.6487,6.1965;.2323,-1.9464,7.0758;1.147,.0008,7.3146;1.8668,-.2494,6.5144;1.6538,-.2404,8.2681;.848,1.4993,7.2607;.2204,1.8281,8.1072;1.7784,2.092,7.2933;.3152,1.7624,6.3283;-4.7736,-2.8866,7.1073;-5.0472,-2.3382,8.0501;-3.2348,-1.1477,6.9793;-2.8183,-.3806,6.3179;-3.1807,3.2367,8.5186;-3.9866,3.6868,9.1253;-2.8104,4.0083,7.8224;-2.3532,2.9767,9.2028;-3.6736,2.0029,7.7667;-4.4759,2.2921,7.0622;-2.8487,1.6085,7.1489;-4.1906,.9166,8.7048;-4.984,1.3438,9.3498;-3.4064,.5704,9.3994;-4.8474,-.2836,8.0567;-5.209,-1.2515,8.798;-5.4844,-.0204,7.1821;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263618475590</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">0.001603694544 0.000242288747 0.023386126642 0.008419450137</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">-0.116981547 -0.000282266 0.000175590 0.000928647 0.001410658 0.002585985 0.003074128 0.003369733 0.004330839 0.004681484 0.005764946 0.005963731 0.006774515 0.007547843 0.008426627 0.009366030 0.009888189 0.010506478 0.011953427 0.013249523 0.014802877 0.018596770 0.020007487 0.022210418 0.023039853 0.025846406 0.026691872 0.028822487 0.031170257 0.039294591 0.039842615 0.040598343 0.044072839 0.047074884 0.048103563 0.051349890 0.051888046 0.052839067 0.053611499 0.054218941 0.055645585 0.058062676 0.058897704 0.061287252 0.064009948 0.065554716 0.066267251 0.067356200 0.072468286 0.075321747 0.077569070 0.078802559 0.082892980 0.083844492 0.086574035 0.087733200 0.093834806 0.095497654 0.097448227 0.106566805 0.109283704 0.112122415 0.114225374 0.116225914 0.116644013 0.118502270 0.124669866 0.129733609 0.133140883 0.136428338 0.142131348 0.144897286 0.149199838 0.150031599 0.155287813 0.160722336 0.177523073 0.182981389 0.188219064 0.190687796 0.200903793 0.204396699 0.209825237 0.212997832 0.218599236 0.229867917 0.234357668 0.251068861 0.262907066 0.268990732 0.288577401 0.301069658 0.308298952 0.340127823 0.371277554 0.394063912 0.408505047 0.460261303 0.510983231 0.556156106 0.573800943 0.611019768 0.628256715 0.657829983 0.700499686 0.758936585 0.772389785 0.776681650 0.779954494 0.791680722 0.793153800 0.796210335 0.811063835 0.825456936 0.830146320 0.848403713 0.852012784 0.864224891 0.879023454 0.893597864 0.903738814 0.906687425 0.912908097 0.922718935 0.923897119 0.932893916 0.942037713 0.962332897 0.989974484 1.005046533 1.036169041 1.043118617 1.090253760 1.094621824 1.302192400</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">140</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.28871943" y3="-1.78295715" z3="1.84765341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70290463" y3="-0.84212458" z3="2.25075406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.63393723" y3="-1.87119765" z3="0.80339781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.18786877" y3="-1.68515069" z3="1.83009082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.71996706" y3="-2.99542997" z3="2.67097179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.38640543" y3="-3.9167288" z3="2.16060122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.82453787" y3="-3.04654264" z3="2.70352263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.1743853" y3="-3.01895134" z3="4.10072841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.06827078" y3="-3.03544693" z3="4.07548905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.49318124" y3="-3.95187923" z3="4.59697732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63573736" y3="-1.83261409" z3="4.96197061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.74066496" y3="-1.79253675" z3="4.96068664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.25179423" y3="-0.88439086" z3="4.55109988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.17236791" y3="-1.98984634" z3="6.3826726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35467361" y3="-1.62149465" z3="8.11572069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.06389915" y3="-2.67288494" z3="7.93095487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93682041" y3="-1.64609823" z3="9.0550309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09527712" y3="-0.77215052" z3="8.30304324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59781447" y3="-1.07747551" z3="9.24193899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38827254" y3="0.28332557" z3="8.44346778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08747381" y3="-0.88061498" z3="7.15733863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57783025" y3="-0.63219059" z3="6.19645576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23406159" y3="-1.93514283" z3="7.06907889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14736007" y3="0.01058982" z3="7.32177661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86787565" y3="-0.23281539" z3="6.52013033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65325153" y3="-0.23859027" z3="8.27333139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8478944" y3="1.50882777" z3="7.2807549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22074291" y3="1.83017109" z3="8.13042593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77823485" y3="2.10086225" z3="7.31669439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31442845" y3="1.78000242" z3="6.35154893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77209982" y3="-2.8833441" z3="7.10001143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04814612" y3="-2.33521293" z3="8.04210736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.23356026" y3="-1.1447886" z3="6.97435854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81626054" y3="-0.37720509" z3="6.31377339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.16902419" y3="3.2326461" z3="8.52670624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97364483" y3="3.68544109" z3="9.13228569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79301774" y3="4.00345213" z3="7.83325224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.34466148" y3="2.96650398" z3="9.21228561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.66628321" y3="2.00407169" z3="7.77020132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.46709334" y3="2.29925129" z3="7.06672669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.84300986" y3="1.60860115" z3="7.15134313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18761729" y3="0.9159313" z3="8.70366325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98189531" y3="1.34234862" z3="9.34862155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4059384" y3="0.56564259" z3="9.39917635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84504129" y3="-0.28183586" z3="8.05047719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21136888" y3="-1.24647517" z3="8.79049171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.4798674" y3="-0.01421491" z3="7.17556165">
                           <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 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.2887,-1.783,1.8477;-4.7029,-.8421,2.2508;-4.6339,-1.8712,.8034;-3.1879,-1.6852,1.8301;-4.72,-2.9954,2.671;-4.3864,-3.9167,2.1606;-5.8245,-3.0465,2.7035;-4.1744,-3.019,4.1007;-3.0683,-3.0354,4.0755;-4.4932,-3.9519,4.597;-4.6357,-1.8326,4.962;-5.7407,-1.7925,4.9607;-4.2518,-.8844,4.5511;-4.1724,-1.9898,6.3827;-2.3547,-1.6215,8.1157;-2.0639,-2.6729,7.931;-2.9368,-1.6461,9.055;-1.0953,-.7722,8.303;-.5978,-1.0775,9.2419;-1.3883,.2833,8.4435;-.0875,-.8806,7.1573;-.5778,-.6322,6.1965;.2341,-1.9351,7.0691;1.1474,.0106,7.3218;1.8679,-.2328,6.5201;1.6533,-.2386,8.2733;.8479,1.5088,7.2808;.2207,1.8302,8.1304;1.7782,2.1009,7.3167;.3144,1.78,6.3515;-4.7721,-2.8833,7.1;-5.0481,-2.3352,8.0421;-3.2336,-1.1448,6.9744;-2.8163,-.3772,6.3138;-3.169,3.2326,8.5267;-3.9736,3.6854,9.1323;-2.793,4.0035,7.8333;-2.3447,2.9665,9.2123;-3.6663,2.0041,7.7702;-4.4671,2.2993,7.0667;-2.843,1.6086,7.1513;-4.1876,.9159,8.7037;-4.9819,1.3423,9.3486;-3.4059,.5656,9.3992;-4.845,-.2818,8.0505;-5.2114,-1.2465,8.7905;-5.4799,-.0142,7.1756;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263622595387</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">0.002421001790 0.000369616793 0.023259224007 0.008421682064</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">-0.116989705 -0.000164356 0.000062113 0.000909665 0.001473768 0.002592934 0.003103923 0.003366927 0.004335178 0.004704543 0.005763921 0.005953640 0.006763678 0.007555190 0.008425868 0.009341220 0.009904267 0.010513559 0.011934703 0.013249331 0.014800750 0.018591914 0.020019274 0.022209871 0.023040988 0.025849503 0.026692919 0.028825284 0.031172127 0.039294596 0.039785068 0.040599266 0.044100947 0.047081321 0.048128773 0.051394797 0.051861898 0.052838480 0.053616584 0.054225000 0.055644227 0.058070577 0.058896071 0.061300620 0.064020010 0.065552340 0.066268456 0.067355972 0.072467535 0.075322654 0.077569102 0.078811161 0.082902657 0.083847610 0.086566205 0.087733445 0.093834859 0.095498737 0.097465777 0.106567570 0.109287411 0.112121582 0.114226530 0.116222576 0.116641144 0.118503946 0.124669753 0.129755185 0.133150752 0.136433277 0.142134301 0.144898787 0.149204772 0.150050688 0.155289778 0.160722975 0.177538773 0.183001025 0.188218172 0.190690818 0.200932815 0.204408766 0.209832023 0.212982891 0.218592721 0.229936867 0.234348002 0.251083773 0.262946694 0.268997749 0.288557633 0.301100776 0.308321320 0.340127878 0.371278240 0.394080091 0.408516722 0.460263392 0.510993844 0.556180052 0.573804392 0.611045026 0.628261069 0.657825422 0.700499975 0.758940921 0.772396931 0.776683360 0.779957365 0.791681262 0.793156606 0.796208587 0.811064151 0.825454268 0.830150327 0.848396489 0.852036557 0.864232592 0.879026682 0.893598516 0.903739811 0.906691732 0.912913073 0.922738852 0.923894708 0.932896856 0.942064310 0.962331972 0.989973556 1.005050414 1.036168386 1.043135526 1.090297552 1.094914795 1.302477358</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">141</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.30066634" y3="-1.79640844" z3="1.84046511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70828034" y3="-0.85228675" z3="2.24220541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.65125647" y3="-1.88615889" z3="0.79818312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.19952277" y3="-1.70423642" z3="1.81778501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.733842" y3="-3.00374777" z3="2.67025258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.40696429" y3="-3.92859343" z3="2.16187639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.83833687" y3="-3.04980993" z3="2.7080678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18242388" y3="-3.02363987" z3="4.09765746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.07649834" y3="-3.04566737" z3="4.06716333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50353687" y3="-3.95257596" z3="4.59970935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63409743" y3="-1.83193557" z3="4.95610458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73872356" y3="-1.78472888" z3="4.95689213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2447698" y3="-0.88756033" z3="4.54156582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16996107" y3="-1.98919898" z3="6.37651734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35258421" y3="-1.62380449" z3="8.10912751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05903533" y3="-2.67366687" z3="7.9210939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93631095" y3="-1.65325832" z3="9.04683894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09537866" y3="-0.7728515" z3="8.30421886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59950119" y3="-1.08176979" z3="9.24304566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39205737" y3="0.28063707" z3="8.44999828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08457404" y3="-0.87188922" z3="7.16077391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57442391" y3="-0.61918913" z3="6.20052102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.23993609" y3="-1.92508574" z3="7.0670756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14684807" y3="0.02232609" z3="7.33308817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86887901" y3="-0.21359689" z3="6.53056103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65311294" y3="-0.23054384" z3="8.28422977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84200339" y3="1.52073121" z3="7.2999254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21422579" y3="1.83560144" z3="8.15156936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77015616" y3="2.1166054" z3="7.33995362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30707445" y3="1.79411587" z3="6.37146142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76968912" y3="-2.88343044" z3="7.09384183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0462225" y3="-2.33372969" z3="8.03529008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22984798" y3="-1.14562845" z3="6.9669894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.81183512" y3="-0.37881211" z3="6.30631216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15484631" y3="3.22906514" z3="8.5303839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.9586212" y3="3.68190388" z3="9.13779707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77610508" y3="4.00218148" z3="7.84028696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33133595" y3="2.95792935" z3="9.21501225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65554001" y3="2.00366892" z3="7.76938713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.45311024" y3="2.30321969" z3="7.0638902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83162349" y3="1.60618172" z3="7.15223946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18413869" y3="0.91664527" z3="8.69995266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97921149" y3="1.34573984" z3="9.34150487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40628801" y3="0.56412354" z3="9.39835917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84291437" y3="-0.27866297" z3="8.04498874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20952654" y3="-1.24809974" z3="8.78216038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47611813" y3="-0.01077086" z3="7.16902769">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3007,-1.7964,1.8405;-4.7083,-.8523,2.2422;-4.6513,-1.8862,.7982;-3.1995,-1.7042,1.8178;-4.7338,-3.0037,2.6703;-4.407,-3.9286,2.1619;-5.8383,-3.0498,2.7081;-4.1824,-3.0236,4.0977;-3.0765,-3.0457,4.0672;-4.5035,-3.9526,4.5997;-4.6341,-1.8319,4.9561;-5.7387,-1.7847,4.9569;-4.2448,-.8876,4.5416;-4.17,-1.9892,6.3765;-2.3526,-1.6238,8.1091;-2.059,-2.6737,7.9211;-2.9363,-1.6533,9.0468;-1.0954,-.7729,8.3042;-.5995,-1.0818,9.243;-1.3921,.2806,8.45;-.0846,-.8719,7.1608;-.5744,-.6192,6.2005;.2399,-1.9251,7.0671;1.1468,.0223,7.3331;1.8689,-.2136,6.5306;1.6531,-.2305,8.2842;.842,1.5207,7.2999;.2142,1.8356,8.1516;1.7702,2.1166,7.34;.3071,1.7941,6.3715;-4.7697,-2.8834,7.0938;-5.0462,-2.3337,8.0353;-3.2298,-1.1456,6.967;-2.8118,-.3788,6.3063;-3.1548,3.2291,8.5304;-3.9586,3.6819,9.1378;-2.7761,4.0022,7.8403;-2.3313,2.9579,9.215;-3.6555,2.0037,7.7694;-4.4531,2.3032,7.0639;-2.8316,1.6062,7.1522;-4.1841,.9166,8.7;-4.9792,1.3457,9.3415;-3.4063,.5641,9.3984;-4.8429,-.2787,8.045;-5.2095,-1.2481,8.7822;-5.4761,-.0108,7.169;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263627197538</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">0.002199821084 0.000344231461 0.027069740627 0.008421166453</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">-0.117002623 -0.000252862 0.000015277 0.000478950 0.001624509 0.002614987 0.003099656 0.003367492 0.004203647 0.004351214 0.005737267 0.005767653 0.006691446 0.007588256 0.008328044 0.008590693 0.009941152 0.010503752 0.011588204 0.013210011 0.014815362 0.018554395 0.020043065 0.022154086 0.023061625 0.025683898 0.026694936 0.028722973 0.031201614 0.039117117 0.039315317 0.040635791 0.044115188 0.047002335 0.048096990 0.051065315 0.051740964 0.052838707 0.053588199 0.054251317 0.055646541 0.058014816 0.058886721 0.061278544 0.064026024 0.065550498 0.066266806 0.067354042 0.072424560 0.075326144 0.077566240 0.078754994 0.082861718 0.083777796 0.086393501 0.087734056 0.093764805 0.095387160 0.097408246 0.106566944 0.109279903 0.112116512 0.114259059 0.116219728 0.116641915 0.118494512 0.124668750 0.129762186 0.133140687 0.136450097 0.142137357 0.144881692 0.149212111 0.150065872 0.155304388 0.160719329 0.177497510 0.182998590 0.188212253 0.190685336 0.200931240 0.204333868 0.209837925 0.212716310 0.218418695 0.229918800 0.234338033 0.251206358 0.262915247 0.269004959 0.288515240 0.301075319 0.308370452 0.340091847 0.371258701 0.394065753 0.408449091 0.460225055 0.510998908 0.556192035 0.573791435 0.611049956 0.628254038 0.657790328 0.700400723 0.758939171 0.772366584 0.776656324 0.779927955 0.791665969 0.793151119 0.796198906 0.811036835 0.825401605 0.830155952 0.848147669 0.852014034 0.864227574 0.879021640 0.893466566 0.903739632 0.906616565 0.912877250 0.922741883 0.923880897 0.932897600 0.942073440 0.962306083 0.989969784 1.004980167 1.036104229 1.043022851 1.090193429 1.095144489 1.302637665</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">142</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.30990278" y3="-1.81622816" z3="1.82940154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.71382317" y3="-0.86824682" z3="2.22595792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.66454453" y3="-1.91322863" z3="0.78904544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.20867436" y3="-1.72665825" z3="1.80154563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.74286843" y3="-3.01665771" z3="2.66932425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.41968553" y3="-3.94571673" z3="2.16667315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.84742406" y3="-3.05990937" z3="2.7109327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.18621732" y3="-3.02889262" z3="4.09487337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.0804641" y3="-3.05359128" z3="4.06169734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.50787549" y3="-3.95441565" z3="4.60316333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.63225489" y3="-1.83089393" z3="4.94802587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.73671624" y3="-1.77898836" z3="4.94862581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.23918889" y3="-0.88957467" z3="4.53014956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16886348" y3="-1.98556974" z3="6.36901747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.35274458" y3="-1.62193013" z3="8.10328178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05703027" y3="-2.67090973" z3="7.9121653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93905075" y3="-1.65522973" z3="9.03995614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09691768" y3="-0.77002634" z3="8.30273786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.60151319" y3="-1.08353035" z3="9.24001022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39353182" y3="0.2829071" z3="8.45316495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.08492926" y3="-0.86261046" z3="7.15939341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.57286938" y3="-0.60479444" z3="6.2000318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24040822" y3="-1.91496422" z3="7.06020368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.14614707" y3="0.03102794" z3="7.33815159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.86947684" y3="-0.19974534" z3="6.53521975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6509314" y3="-0.22822695" z3="8.28763172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84148791" y3="1.52853221" z3="7.31473959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21224982" y3="1.83790624" z3="8.16746182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.76966123" y3="2.12337413" z3="7.35828651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30770775" y3="1.80874329" z3="6.38828082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.77000602" y3="-2.87822173" z3="7.08633506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04844356" y3="-2.32888106" z3="8.0267116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22955515" y3="-1.14163516" z3="6.96141192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.8104574" y3="-0.37437311" z3="6.30159116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14335501" y3="3.22598812" z3="8.5454156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94555987" y3="3.67797722" z3="9.15511804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76147371" y3="4.00148585" z3="7.86027806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32138724" y3="2.94724829" z3="9.2291072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64832866" y3="2.00815326" z3="7.77619933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44452577" y3="2.31594668" z3="7.07276877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82624495" y3="1.6113604" z3="7.15638154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18109753" y3="0.91697846" z3="8.69973592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.977173" y3="1.34407672" z3="9.34205274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4057511" y3="0.55909397" z3="9.39847782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.84083878" y3="-0.27496802" z3="8.03843368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.21289585" y3="-1.24078597" z3="8.7741195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.47137047" y3="-0.00205796" z3="7.16206359">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3099,-1.8162,1.8294;-4.7138,-.8682,2.226;-4.6645,-1.9132,.789;-3.2087,-1.7267,1.8015;-4.7429,-3.0167,2.6693;-4.4197,-3.9457,2.1667;-5.8474,-3.0599,2.7109;-4.1862,-3.0289,4.0949;-3.0805,-3.0536,4.0617;-4.5079,-3.9544,4.6032;-4.6323,-1.8309,4.948;-5.7367,-1.779,4.9486;-4.2392,-.8896,4.5301;-4.1689,-1.9856,6.369;-2.3527,-1.6219,8.1033;-2.057,-2.6709,7.9122;-2.9391,-1.6552,9.04;-1.0969,-.77,8.3027;-.6015,-1.0835,9.24;-1.3935,.2829,8.4532;-.0849,-.8626,7.1594;-.5729,-.6048,6.2;.2404,-1.915,7.0602;1.1461,.031,7.3382;1.8695,-.1997,6.5352;1.6509,-.2282,8.2876;.8415,1.5285,7.3147;.2122,1.8379,8.1675;1.7697,2.1234,7.3583;.3077,1.8087,6.3883;-4.77,-2.8782,7.0863;-5.0484,-2.3289,8.0267;-3.2296,-1.1416,6.9614;-2.8105,-.3744,6.3016;-3.1434,3.226,8.5454;-3.9456,3.678,9.1551;-2.7615,4.0015,7.8603;-2.3214,2.9472,9.2291;-3.6483,2.0082,7.7762;-4.4445,2.3159,7.0728;-2.8262,1.6114,7.1564;-4.1811,.917,8.6997;-4.9772,1.3441,9.3421;-3.4058,.5591,9.3985;-4.8408,-.275,8.0384;-5.2129,-1.2408,8.7741;-5.4714,-.0021,7.1621;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263627796751</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">0.002316659672 0.000347369590 0.034833867211 0.008429954220</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">-0.117005474 -0.000379236 0.000132290 0.000286408 0.001592977 0.002623992 0.003045989 0.003364801 0.004113454 0.004368551 0.005686299 0.005761523 0.006677018 0.007583860 0.008267208 0.008581443 0.009948959 0.010507936 0.011563822 0.013203964 0.014810287 0.018541238 0.020049372 0.022179889 0.023010262 0.025636813 0.026688212 0.028715448 0.031203081 0.039013932 0.039303367 0.040634009 0.044133638 0.046995571 0.048100648 0.051058726 0.051744059 0.052830621 0.053613745 0.054253445 0.055660479 0.058029203 0.058891879 0.061286955 0.064026494 0.065549812 0.066267503 0.067352844 0.072422921 0.075321488 0.077565423 0.078754151 0.082867592 0.083778755 0.086369000 0.087733582 0.093750999 0.095369464 0.097430325 0.106566457 0.109281645 0.112115263 0.114259664 0.116218182 0.116643073 0.118493338 0.124668274 0.129789548 0.133137876 0.136458101 0.142141820 0.144879734 0.149211778 0.150079350 0.155303736 0.160721677 0.177510082 0.183010425 0.188213134 0.190687421 0.200951167 0.204308060 0.209846711 0.212695904 0.218411649 0.229982245 0.234326126 0.251204289 0.262941858 0.269007951 0.288500079 0.301090285 0.308381037 0.340097077 0.371250660 0.394079106 0.408439094 0.460235496 0.510997089 0.556212554 0.573787462 0.611078251 0.628253512 0.657793918 0.700398096 0.758944475 0.772376048 0.776659832 0.779930798 0.791662501 0.793157104 0.796195675 0.811023605 0.825400933 0.830159565 0.848124970 0.852012930 0.864237561 0.879024140 0.893451677 0.903738808 0.906596847 0.912867395 0.922751924 0.923871415 0.932898531 0.942084374 0.962299677 0.989968632 1.005001250 1.036109839 1.042989475 1.090250611 1.095278394 1.302839313</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">143</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.3185403" y3="-1.82534801" z3="1.82393017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70769536" y3="-0.87107605" z3="2.22034715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.67965584" y3="-1.91945189" z3="0.78568017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21616286" y3="-1.75089606" z3="1.79069886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.76276098" y3="-3.01790893" z3="2.66886633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.4545194" y3="-3.95250293" z3="2.16642306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.86759372" y3="-3.0467295" z3="2.71672769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.19938561" y3="-3.0327359" z3="4.09160942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.09411757" y3="-3.07044087" z3="4.05193343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.52912908" y3="-3.95267799" z3="4.60431572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6274099" y3="-1.82803826" z3="4.9442556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7313423" y3="-1.76331148" z3="4.94885022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.22530792" y3="-0.89200454" z3="4.52286621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.16137706" y3="-1.9855392" z3="6.36427264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34712183" y3="-1.62288786" z3="8.09942196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.05033252" y3="-2.67100718" z3="7.90711528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93341563" y3="-1.65846724" z3="9.03497288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09246155" y3="-0.77045934" z3="8.30410509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59835693" y3="-1.0866555" z3="9.2414822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39146234" y3="0.28110331" z3="8.4587727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07829863" y3="-0.85693843" z3="7.16259967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56513528" y3="-0.59462157" z3="6.20342852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24769421" y3="-1.90868301" z3="7.05911395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15173354" y3="0.03654429" z3="7.34797904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87556497" y3="-0.18836174" z3="6.54407957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65623858" y3="-0.22771337" z3="8.29674017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84484792" y3="1.53461198" z3="7.33346783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.21709208" y3="1.83786577" z3="8.18908403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77231253" y3="2.13093713" z3="7.38047677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.30943977" y3="1.81913759" z3="6.40893086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.76038656" y3="-2.88125226" z3="7.0805516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.04036834" y3="-2.33171291" z3="8.02154419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.22262488" y3="-1.14177094" z3="6.95706116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.80383579" y3="-0.37374034" z3="6.29819635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14985613" y3="3.22881584" z3="8.54145818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95797523" y3="3.67927163" z3="9.14469282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76676286" y3="4.00421275" z3="7.85651371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33096064" y3="2.95603553" z3="9.23092087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64478927" y3="2.00572683" z3="7.77325963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43825703" y3="2.30721389" z3="7.06408858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81689372" y3="1.6108511" z3="7.15982481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17844358" y3="0.91563191" z3="8.69716177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97541281" y3="1.34334676" z3="9.33731161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40399427" y3="0.55919778" z3="9.39733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83659527" y3="-0.27633319" z3="8.03547984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20662662" y3="-1.24752258" z3="8.76863842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46704204" y3="-0.00437776" z3="7.15877107">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3185,-1.8253,1.8239;-4.7077,-.8711,2.2203;-4.6797,-1.9195,.7857;-3.2162,-1.7509,1.7907;-4.7628,-3.0179,2.6689;-4.4545,-3.9525,2.1664;-5.8676,-3.0467,2.7167;-4.1994,-3.0327,4.0916;-3.0941,-3.0704,4.0519;-4.5291,-3.9527,4.6043;-4.6274,-1.828,4.9443;-5.7313,-1.7633,4.9489;-4.2253,-.892,4.5229;-4.1614,-1.9855,6.3643;-2.3471,-1.6229,8.0994;-2.0503,-2.671,7.9071;-2.9334,-1.6585,9.035;-1.0925,-.7705,8.3041;-.5984,-1.0867,9.2415;-1.3915,.2811,8.4588;-.0783,-.8569,7.1626;-.5651,-.5946,6.2034;.2477,-1.9087,7.0591;1.1517,.0365,7.348;1.8756,-.1884,6.5441;1.6562,-.2277,8.2967;.8448,1.5346,7.3335;.2171,1.8379,8.1891;1.7723,2.1309,7.3805;.3094,1.8191,6.4089;-4.7604,-2.8813,7.0806;-5.0404,-2.3317,8.0215;-3.2226,-1.1418,6.9571;-2.8038,-.3737,6.2982;-3.1499,3.2288,8.5415;-3.958,3.6793,9.1447;-2.7668,4.0042,7.8565;-2.331,2.956,9.2309;-3.6448,2.0057,7.7733;-4.4383,2.3072,7.0641;-2.8169,1.6109,7.1598;-4.1784,.9156,8.6972;-4.9754,1.3433,9.3373;-3.404,.5592,9.3973;-4.8366,-.2763,8.0355;-5.2066,-1.2475,8.7686;-5.467,-.0044,7.1588;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263631107501</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">0.002223713264 0.000328271913 0.030406744216 0.008434368458</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">-0.117008507 -0.000278691 0.000051408 0.000328720 0.001641572 0.002620562 0.003050069 0.003367780 0.004103800 0.004373808 0.005687609 0.005751139 0.006677269 0.007584169 0.008266898 0.008575349 0.009945769 0.010510847 0.011557464 0.013196498 0.014817279 0.018545882 0.020052420 0.022222247 0.023016288 0.025631979 0.026689109 0.028713077 0.031199664 0.039017948 0.039302828 0.040634371 0.044146208 0.047003058 0.048117428 0.051077296 0.051750809 0.052829905 0.053624653 0.054252554 0.055673034 0.058030962 0.058895179 0.061286553 0.064024945 0.065552093 0.066266511 0.067352539 0.072417449 0.075323304 0.077566248 0.078751892 0.082866964 0.083777097 0.086358111 0.087733880 0.093750244 0.095368491 0.097436308 0.106566479 0.109282206 0.112115830 0.114261156 0.116213694 0.116641197 0.118492950 0.124669076 0.129801760 0.133137162 0.136460717 0.142142261 0.144881233 0.149212290 0.150091252 0.155307922 0.160721595 0.177519505 0.183018857 0.188211761 0.190689857 0.200969660 0.204308744 0.209858105 0.212688792 0.218413393 0.229999537 0.234325713 0.251204727 0.262975898 0.269014265 0.288462596 0.301116966 0.308405460 0.340098868 0.371251106 0.394083793 0.408436963 0.460234136 0.510996576 0.556237954 0.573798933 0.611095811 0.628255828 0.657801173 0.700399860 0.758951352 0.772383186 0.776669044 0.779937406 0.791662871 0.793162230 0.796192966 0.811032216 0.825401850 0.830159709 0.848125775 0.852020305 0.864255091 0.879024902 0.893461653 0.903737505 0.906594792 0.912892467 0.922779096 0.923876123 0.932899252 0.942084697 0.962297172 0.989969389 1.005028647 1.036113922 1.042994445 1.090269709 1.095485254 1.303107091</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">144</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31859395" y3="-1.82324016" z3="1.82425357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69371651" y3="-0.86385292" z3="2.22220467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68400626" y3="-1.91222202" z3="0.78692757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21540031" y3="-1.7636085" z3="1.7877772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.77757153" y3="-3.01057347" z3="2.66944895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48295202" y3="-3.94887934" z3="2.16598005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88276953" y3="-3.02408762" z3="2.71911219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21082966" y3="-3.0353758" z3="4.0908556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10614484" y3="-3.08686398" z3="4.04952165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55107526" y3="-3.95224648" z3="4.60260646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6225485" y3="-1.82625644" z3="4.94555531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72593221" y3="-1.7502961" z3="4.9542348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21305873" y3="-0.89399786" z3="4.52305161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15373153" y3="-1.98727182" z3="6.36423587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34029486" y3="-1.62319646" z3="8.10115875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04256858" y3="-2.67135857" z3="7.90862867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92857757" y3="-1.65926783" z3="9.03660156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08638029" y3="-0.76961288" z3="8.30529699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59177605" y3="-1.08544431" z3="9.2422181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38551522" y3="0.28206016" z3="8.4590964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07232611" y3="-0.8562623" z3="7.16359634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55832943" y3="-0.5918736" z3="6.20511944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25175727" y3="-1.90836002" z3="7.05849633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15959905" y3="0.03418793" z3="7.35108028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88298422" y3="-0.18973321" z3="6.54641828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66370434" y3="-0.23447513" z3="8.29841673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85672246" y3="1.53246142" z3="7.34202026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22831966" y3="1.83410616" z3="8.19807446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78562369" y3="2.12601653" z3="7.39137632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32273435" y3="1.82221114" z3="6.41818242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75230726" y3="-2.88333389" z3="7.07935045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0324824" y3="-2.33664602" z3="8.02176982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.2161877" y3="-1.14281652" z3="6.95868632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79841182" y3="-0.37300357" z3="6.30109355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.17161332" y3="3.23536688" z3="8.5324497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.98838197" y3="3.68178803" z3="9.12733302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.79140121" y3="4.01009227" z3="7.84513376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35498211" y3="2.97438606" z3="9.22949855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64977835" y3="2.0033341" z3="7.76790153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44190968" y3="2.29345127" z3="7.05209905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81437769" y3="1.61295262" z3="7.16138374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17833079" y3="0.91248357" z3="8.694187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9777036" y3="1.33754538" z3="9.33383373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40231523" y3="0.56049399" z3="9.3950826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83154814" y3="-0.28379291" z3="8.0346686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19882958" y3="-1.25115854" z3="8.7707163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46426923" y3="-0.01449197" z3="7.15861729">
                           <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 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 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 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3186,-1.8232,1.8243;-4.6937,-.8639,2.2222;-4.684,-1.9122,.7869;-3.2154,-1.7636,1.7878;-4.7776,-3.0106,2.6694;-4.483,-3.9489,2.166;-5.8828,-3.0241,2.7191;-4.2108,-3.0354,4.0909;-3.1061,-3.0869,4.0495;-4.5511,-3.9522,4.6026;-4.6225,-1.8263,4.9456;-5.7259,-1.7503,4.9542;-4.2131,-.894,4.5231;-4.1537,-1.9873,6.3642;-2.3403,-1.6232,8.1012;-2.0426,-2.6714,7.9086;-2.9286,-1.6593,9.0366;-1.0864,-.7696,8.3053;-.5918,-1.0854,9.2422;-1.3855,.2821,8.4591;-.0723,-.8563,7.1636;-.5583,-.5919,6.2051;.2518,-1.9084,7.0585;1.1596,.0342,7.3511;1.883,-.1897,6.5464;1.6637,-.2345,8.2984;.8567,1.5325,7.342;.2283,1.8341,8.1981;1.7856,2.126,7.3914;.3227,1.8222,6.4182;-4.7523,-2.8833,7.0794;-5.0325,-2.3366,8.0218;-3.2162,-1.1428,6.9587;-2.7984,-.373,6.3011;-3.1716,3.2354,8.5324;-3.9884,3.6818,9.1273;-2.7914,4.0101,7.8451;-2.355,2.9744,9.2295;-3.6498,2.0033,7.7679;-4.4419,2.2935,7.0521;-2.8144,1.613,7.1614;-4.1783,.9125,8.6942;-4.9777,1.3375,9.3338;-3.4023,.5605,9.3951;-4.8315,-.2838,8.0347;-5.1988,-1.2512,8.7707;-5.4643,-.0145,7.1586;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263631447051</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">0.002571226427 0.000374111605 0.030455177040 0.008416931538</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">-0.117011327 -0.000093463 0.000096820 0.000312331 0.001639545 0.002625311 0.003050889 0.003368107 0.004107190 0.004381785 0.005687115 0.005752520 0.006680373 0.007589504 0.008268430 0.008574216 0.009954277 0.010509426 0.011554624 0.013198277 0.014820623 0.018551990 0.020051734 0.022232452 0.023014085 0.025633624 0.026690269 0.028718562 0.031199974 0.039027508 0.039303958 0.040636420 0.044161327 0.047007593 0.048133878 0.051082109 0.051757308 0.052834889 0.053639087 0.054252737 0.055680592 0.058032802 0.058896961 0.061286159 0.064026037 0.065551132 0.066266268 0.067352632 0.072417035 0.075323563 0.077567089 0.078751145 0.082867026 0.083776250 0.086357089 0.087733361 0.093751093 0.095368307 0.097448209 0.106566767 0.109281103 0.112115233 0.114260243 0.116214553 0.116644163 0.118493127 0.124669446 0.129827207 0.133136890 0.136461130 0.142142376 0.144884199 0.149212467 0.150103699 0.155308853 0.160723020 0.177533184 0.183028759 0.188212508 0.190690487 0.200982723 0.204311001 0.209868827 0.212687553 0.218414568 0.230008133 0.234327214 0.251202799 0.263022616 0.269030129 0.288459726 0.301183118 0.308451185 0.340094852 0.371251135 0.394086908 0.408435552 0.460238022 0.511003212 0.556256990 0.573798909 0.611109507 0.628255182 0.657811243 0.700398142 0.758955928 0.772387087 0.776680921 0.779940578 0.791663239 0.793169694 0.796191415 0.811033475 0.825402408 0.830160473 0.848126943 0.852024507 0.864265865 0.879028602 0.893461618 0.903737329 0.906595475 0.912895073 0.922793199 0.923887656 0.932899321 0.942092674 0.962296453 0.989970145 1.005037298 1.036132153 1.043019746 1.090330830 1.095799400 1.303518992</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">145</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.3278574" y3="-1.82327862" z3="1.82426499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69056516" y3="-0.86064914" z3="2.22586297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69867006" y3="-1.90548941" z3="0.78831832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22414628" y3="-1.77581415" z3="1.78360262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.79546582" y3="-3.00682591" z3="2.66934045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5134072" y3="-3.94742322" z3="2.16260456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.9004254" y3="-3.00880292" z3="2.72433805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22326113" y3="-3.03848085" z3="4.08844002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11939315" y3="-3.101301" z3="4.04157843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.57065658" y3="-3.95175132" z3="4.60135192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61891112" y3="-1.82632692" z3="4.94568969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72151562" y3="-1.73918437" z3="4.95840448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.2017776" y3="-0.89800475" z3="4.5219372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1467973" y3="-1.99174152" z3="6.36304081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3342227" y3="-1.62520769" z3="8.10073368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03384533" y3="-2.67248466" z3="7.90928178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92207597" y3="-1.66203141" z3="9.03534724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08281935" y3="-0.76862898" z3="8.30786923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.5885458" y3="-1.08507534" z3="9.24506876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38568111" y3="0.28160504" z3="8.46439036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06683558" y3="-0.84881644" z3="7.16735098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55131451" y3="-0.578635" z3="6.20907907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25780163" y3="-1.9003463" z3="7.05683529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16472173" y3="0.04089161" z3="7.3613531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88821097" y3="-0.17742122" z3="6.55523311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66875609" y3="-0.2340371" z3="8.30714551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86111526" y3="1.53945005" z3="7.36252259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23312291" y3="1.8345623" z3="8.22098708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78976611" y3="2.13301661" z3="7.41655987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32708168" y3="1.83551527" z3="6.4410027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74339912" y3="-2.89039139" z3="7.07746803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02555207" y3="-2.3421552" z3="8.02008931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20941443" y3="-1.14716755" z3="6.95698301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79220149" y3="-0.37730337" z3="6.29932629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1734603" y3="3.23347726" z3="8.51738659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.99182668" y3="3.68449398" z3="9.10564842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.78982801" y3="4.00306685" z3="7.82665536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.35983983" y3="2.97674189" z3="9.21922571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6488974" y3="1.99724223" z3="7.75876159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43965336" y3="2.28289811" z3="7.04008746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81221064" y3="1.60505005" z3="7.15602427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17812952" y3="0.90981285" z3="8.68867466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9787643" y3="1.33674348" z3="9.32490471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.4029919" y3="0.56091401" z3="9.39198656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82882034" y3="-0.28871384" z3="8.03128458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1936987" y3="-1.25979647" z3="8.76722413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46118218" y3="-0.02285825" z3="7.1540863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3279,-1.8233,1.8243;-4.6906,-.8606,2.2259;-4.6987,-1.9055,.7883;-3.2241,-1.7758,1.7836;-4.7955,-3.0068,2.6693;-4.5134,-3.9474,2.1626;-5.9004,-3.0088,2.7243;-4.2233,-3.0385,4.0884;-3.1194,-3.1013,4.0416;-4.5707,-3.9518,4.6014;-4.6189,-1.8263,4.9457;-5.7215,-1.7392,4.9584;-4.2018,-.898,4.5219;-4.1468,-1.9917,6.363;-2.3342,-1.6252,8.1007;-2.0338,-2.6725,7.9093;-2.9221,-1.662,9.0353;-1.0828,-.7686,8.3079;-.5885,-1.0851,9.2451;-1.3857,.2816,8.4644;-.0668,-.8488,7.1674;-.5513,-.5786,6.2091;.2578,-1.9003,7.0568;1.1647,.0409,7.3614;1.8882,-.1774,6.5552;1.6688,-.234,8.3071;.8611,1.5395,7.3625;.2331,1.8346,8.221;1.7898,2.133,7.4166;.3271,1.8355,6.441;-4.7434,-2.8904,7.0775;-5.0256,-2.3422,8.0201;-3.2094,-1.1472,6.957;-2.7922,-.3773,6.2993;-3.1735,3.2335,8.5174;-3.9918,3.6845,9.1056;-2.7898,4.0031,7.8267;-2.3598,2.9767,9.2192;-3.6489,1.9972,7.7588;-4.4397,2.2829,7.0401;-2.8122,1.6051,7.156;-4.1781,.9098,8.6887;-4.9788,1.3367,9.3249;-3.403,.5609,9.392;-4.8288,-.2887,8.0313;-5.1937,-1.2598,8.7672;-5.4612,-.0229,7.1541;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263633268251</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">0.001951940503 0.000284314332 0.028615566239 0.008413472512</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">-0.117013664 -0.000155433 0.000152109 0.000320740 0.001639213 0.002635676 0.003050491 0.003381569 0.004111637 0.004388452 0.005687802 0.005754035 0.006681009 0.007597531 0.008266168 0.008573305 0.009954538 0.010511694 0.011554164 0.013204716 0.014825289 0.018551858 0.020050333 0.022240739 0.023014190 0.025631363 0.026690478 0.028722047 0.031200442 0.039045270 0.039304975 0.040639041 0.044171412 0.047009947 0.048143701 0.051084121 0.051760754 0.052839230 0.053658911 0.054252871 0.055687568 0.058033470 0.058898897 0.061284908 0.064025993 0.065550479 0.066266335 0.067352389 0.072415096 0.075326340 0.077567314 0.078750643 0.082866505 0.083775014 0.086357258 0.087734101 0.093751270 0.095367693 0.097448804 0.106567673 0.109279927 0.112114506 0.114259982 0.116210114 0.116642253 0.118493909 0.124670783 0.129835635 0.133138048 0.136461530 0.142142478 0.144887200 0.149212613 0.150112449 0.155309232 0.160724649 0.177541034 0.183032341 0.188215870 0.190690344 0.200993189 0.204311387 0.209879740 0.212683914 0.218419924 0.230023183 0.234322378 0.251200160 0.263062955 0.269035838 0.288426698 0.301209796 0.308496704 0.340107890 0.371253072 0.394092658 0.408435200 0.460240306 0.511009404 0.556267499 0.573802218 0.611118954 0.628254767 0.657811581 0.700396032 0.758957792 0.772389600 0.776692777 0.779941446 0.791663202 0.793175229 0.796190980 0.811036373 0.825403607 0.830161540 0.848128109 0.852024654 0.864273759 0.879029505 0.893464988 0.903739097 0.906595970 0.912896747 0.922824077 0.923885538 0.932898725 0.942098506 0.962294558 0.989970465 1.005063635 1.036132540 1.043019678 1.090351387 1.095998055 1.303782762</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">146</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33878342" y3="-1.83377258" z3="1.81864096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69449099" y3="-0.86839831" z3="2.21958496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71506673" y3="-1.91737203" z3="0.78472186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23532378" y3="-1.79178351" z3="1.77171612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.80904594" y3="-3.01290292" z3="2.66897448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53368505" y3="-3.95618302" z3="2.16400704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.9137858" y3="-3.00886716" z3="2.72792492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.2315188" y3="-3.04505205" z3="4.08581355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12821702" y3="-3.11401925" z3="4.03540199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.58212297" y3="-3.9554403" z3="4.60212222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61724836" y3="-1.82845579" z3="4.94154761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71933931" y3="-1.73427029" z3="4.95710313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19554912" y3="-0.90382443" z3="4.51456569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14433053" y3="-1.9930904" z3="6.35848183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33164628" y3="-1.62663555" z3="8.09608521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02705654" y3="-2.67242939" z3="7.90157408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92357055" y3="-1.66868173" z3="9.02912374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08323651" y3="-0.7668733" z3="8.30889313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.588551" y3="-1.08793151" z3="9.24403047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38858135" y3="0.28156386" z3="8.47131433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06624339" y3="-0.83667256" z3="7.16869572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54998692" y3="-0.5595593" z3="6.21259177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25967724" y3="-1.88679712" z3="7.04987054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1639623" y3="0.05301459" z3="7.37206486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8892184" y3="-0.15787112" z3="6.56537468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66678331" y3="-0.22879735" z3="8.31656416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85887965" y3="1.55104652" z3="7.38472491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22865793" y3="1.8391171" z3="8.24407669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7868488" y3="2.14530593" z3="7.44517543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32620394" y3="1.85356717" z3="6.46430511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74253007" y3="-2.88933717" z3="7.07366379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0254504" y3="-2.34062498" z3="8.01530794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20649144" y3="-1.14865607" z3="6.95199383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78912296" y3="-0.37942114" z3="6.29373154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15852749" y3="3.22722214" z3="8.51701762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.97404249" y3="3.67789156" z3="9.11023385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77453723" y3="3.99904834" z3="7.82842363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3436182" y3="2.96447953" z3="9.21487189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64065091" y3="1.99559832" z3="7.7550149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43058572" y3="2.28689763" z3="7.03766206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8060551" y3="1.60092875" z3="7.15064938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17460115" y3="0.90890164" z3="8.68288658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.9763789" y3="1.33713194" z3="9.31713088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40246231" y3="0.55827178" z3="9.38863623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82553459" y3="-0.28884374" z3="8.02451364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.192929" y3="-1.25606043" z3="8.76152585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45681729" y3="-0.02202504" z3="7.14701709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3388,-1.8338,1.8186;-4.6945,-.8684,2.2196;-4.7151,-1.9174,.7847;-3.2353,-1.7918,1.7717;-4.809,-3.0129,2.669;-4.5337,-3.9562,2.164;-5.9138,-3.0089,2.7279;-4.2315,-3.0451,4.0858;-3.1282,-3.114,4.0354;-4.5821,-3.9554,4.6021;-4.6172,-1.8285,4.9415;-5.7193,-1.7343,4.9571;-4.1955,-.9038,4.5146;-4.1443,-1.9931,6.3585;-2.3316,-1.6266,8.0961;-2.0271,-2.6724,7.9016;-2.9236,-1.6687,9.0291;-1.0832,-.7669,8.3089;-.5886,-1.0879,9.244;-1.3886,.2816,8.4713;-.0662,-.8367,7.1687;-.55,-.5596,6.2126;.2597,-1.8868,7.0499;1.164,.053,7.3721;1.8892,-.1579,6.5654;1.6668,-.2288,8.3166;.8589,1.551,7.3847;.2287,1.8391,8.2441;1.7868,2.1453,7.4452;.3262,1.8536,6.4643;-4.7425,-2.8893,7.0737;-5.0255,-2.3406,8.0153;-3.2065,-1.1487,6.952;-2.7891,-.3794,6.2937;-3.1585,3.2272,8.517;-3.974,3.6779,9.1102;-2.7745,3.999,7.8284;-2.3436,2.9645,9.2149;-3.6407,1.9956,7.755;-4.4306,2.2869,7.0377;-2.8061,1.6009,7.1506;-4.1746,.9089,8.6829;-4.9764,1.3371,9.3171;-3.4025,.5583,9.3886;-4.8255,-.2888,8.0245;-5.1929,-1.2561,8.7615;-5.4568,-.022,7.147;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263634215233</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">0.001719393093 0.000261764469 0.026503736688 0.008408481259</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">-0.117015128 -0.000079106 0.000119790 0.000333050 0.001639542 0.002651475 0.003049464 0.003391959 0.004111311 0.004393354 0.005687582 0.005754547 0.006678870 0.007604322 0.008264691 0.008573277 0.009958492 0.010519812 0.011556840 0.013216828 0.014829919 0.018550303 0.020051909 0.022246028 0.023016595 0.025630273 0.026690157 0.028725483 0.031201349 0.039072198 0.039305954 0.040641667 0.044181943 0.047015391 0.048154107 0.051090739 0.051763190 0.052846859 0.053672720 0.054253348 0.055701106 0.058033520 0.058898717 0.061284132 0.064026719 0.065550848 0.066266419 0.067352105 0.072414115 0.075329869 0.077568339 0.078751046 0.082866484 0.083774639 0.086354936 0.087735688 0.093752610 0.095367867 0.097451336 0.106568130 0.109279513 0.112113923 0.114259861 0.116209342 0.116643058 0.118494555 0.124671078 0.129843728 0.133137630 0.136461461 0.142142465 0.144887270 0.149212894 0.150118591 0.155309374 0.160725457 0.177554372 0.183032022 0.188219850 0.190690309 0.200997600 0.204311013 0.209884270 0.212681236 0.218422762 0.230035422 0.234339603 0.251197981 0.263076523 0.269040276 0.288421406 0.301225021 0.308525890 0.340107922 0.371252954 0.394097771 0.408434042 0.460246892 0.511021911 0.556278492 0.573806809 0.611135713 0.628258607 0.657821901 0.700396036 0.758958041 0.772392695 0.776706705 0.779942374 0.791662960 0.793184728 0.796191690 0.811046060 0.825403645 0.830163922 0.848129388 0.852028478 0.864283001 0.879030833 0.893464227 0.903742240 0.906596027 0.912896793 0.922836711 0.923909037 0.932899930 0.942109875 0.962296225 0.989970167 1.005073847 1.036140191 1.043029815 1.090372675 1.096127228 1.304004433</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">147</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.35026652" y3="-1.84985171" z3="1.81058636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70447285" y3="-0.88272627" z3="2.20832828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.7299052" y3="-1.93737478" z3="0.77834013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.24690553" y3="-1.80858427" z3="1.7604254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8167744" y3="-3.02468079" z3="2.66810344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5433606" y3="-3.97010406" z3="2.16620299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92103555" y3="-3.02098639" z3="2.73195053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23388551" y3="-3.04862824" z3="4.0829521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.13096" y3="-3.11782887" z3="4.02839903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.58254794" y3="-3.95603388" z3="4.60513178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6161496" y3="-1.82830437" z3="4.93426148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71776595" y3="-1.7308518" z3="4.94843656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19160639" y3="-0.90583955" z3="4.50524994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14356528" y3="-1.99189798" z3="6.35183859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33264684" y3="-1.62586443" z3="8.09078729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02651651" y3="-2.67077064" z3="7.8955146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92413555" y3="-1.66975048" z3="9.02267382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08562607" y3="-0.76553731" z3="8.30870432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59184106" y3="-1.09035461" z3="9.24329143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39275271" y3="0.28160687" z3="8.47641631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06657624" y3="-0.82761031" z3="7.16981182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54901299" y3="-0.54566456" z3="6.21386696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26193772" y3="-1.87648869" z3="7.04566564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16142039" y3="0.06360999" z3="7.37920582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88757208" y3="-0.14137351" z3="6.57201847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66408221" y3="-0.22239969" z3="8.3222817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85298039" y3="1.56098771" z3="7.39976024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22313136" y3="1.84318448" z3="8.2612147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.7796513" y3="2.15658116" z3="7.46232377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31894881" y3="1.86739055" z3="6.48168912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74141263" y3="-2.88902786" z3="7.06716557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02685399" y3="-2.33802274" z3="8.00728163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20604625" y3="-1.14718852" z3="6.94572573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78731259" y3="-0.37861961" z3="6.28754936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13866732" y3="3.22124856" z3="8.52696909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94887158" y3="3.67679901" z3="9.12287549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74803349" y3="3.99231684" z3="7.84196758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32548739" y3="2.94767785" z3="9.22320893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63263523" y3="1.99818977" z3="7.75876544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42169589" y3="2.30041999" z3="7.04506794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80288112" y3="1.60057647" z3="7.15007706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.173154" y3="0.91010455" z3="8.68150202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97527872" y3="1.33917677" z3="9.31457264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40423584" y3="0.55514999" z3="9.38851465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82580678" y3="-0.28415983" z3="8.01819063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.1968219" y3="-1.25466486" z3="8.75156202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45370428" y3="-0.01449265" z3="7.13892344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3503,-1.8499,1.8106;-4.7045,-.8827,2.2083;-4.7299,-1.9374,.7783;-3.2469,-1.8086,1.7604;-4.8168,-3.0247,2.6681;-4.5434,-3.9701,2.1662;-5.921,-3.021,2.732;-4.2339,-3.0486,4.083;-3.131,-3.1178,4.0284;-4.5825,-3.956,4.6051;-4.6161,-1.8283,4.9343;-5.7178,-1.7309,4.9484;-4.1916,-.9058,4.5052;-4.1436,-1.9919,6.3518;-2.3326,-1.6259,8.0908;-2.0265,-2.6708,7.8955;-2.9241,-1.6698,9.0227;-1.0856,-.7655,8.3087;-.5918,-1.0904,9.2433;-1.3928,.2816,8.4764;-.0666,-.8276,7.1698;-.549,-.5457,6.2139;.2619,-1.8765,7.0457;1.1614,.0636,7.3792;1.8876,-.1414,6.572;1.6641,-.2224,8.3223;.853,1.561,7.3998;.2231,1.8432,8.2612;1.7797,2.1566,7.4623;.3189,1.8674,6.4817;-4.7414,-2.889,7.0672;-5.0269,-2.338,8.0073;-3.206,-1.1472,6.9457;-2.7873,-.3786,6.2875;-3.1387,3.2212,8.527;-3.9489,3.6768,9.1229;-2.748,3.9923,7.842;-2.3255,2.9477,9.2232;-3.6326,1.9982,7.7588;-4.4217,2.3004,7.0451;-2.8029,1.6006,7.1501;-4.1732,.9101,8.6815;-4.9753,1.3392,9.3146;-3.4042,.5551,9.3885;-4.8258,-.2842,8.0182;-5.1968,-1.2547,8.7516;-5.4537,-.0145,7.1389;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263633832557</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">0.001493053850 0.000239155972 0.025348529954 0.008358188776</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">-0.117016367 -0.000039637 0.000097955 0.000326216 0.001624380 0.002689453 0.003035449 0.003408959 0.004111335 0.004351566 0.005687407 0.005699909 0.006655443 0.007607945 0.008263958 0.008575486 0.009957808 0.010528542 0.011548350 0.013237781 0.014837885 0.018544936 0.020055295 0.022255429 0.023016248 0.025624510 0.026690448 0.028732503 0.031202501 0.039092483 0.039307402 0.040643477 0.044190531 0.047020763 0.048164905 0.051099815 0.051759181 0.052855824 0.053686079 0.054253470 0.055711051 0.058033991 0.058900204 0.061282716 0.064026055 0.065556127 0.066266483 0.067352656 0.072415274 0.075336119 0.077569426 0.078750695 0.082866306 0.083775581 0.086354436 0.087736055 0.093753521 0.095366903 0.097454897 0.106570606 0.109281751 0.112114588 0.114260273 0.116207478 0.116645824 0.118496793 0.124669761 0.129843365 0.133136359 0.136460056 0.142143972 0.144887737 0.149213889 0.150125758 0.155309220 0.160725830 0.177564490 0.183033641 0.188221014 0.190689522 0.201002723 0.204309690 0.209888063 0.212680968 0.218420271 0.230046107 0.234343848 0.251196646 0.263094133 0.269045262 0.288404639 0.301233380 0.308542802 0.340133335 0.371254220 0.394107469 0.408435617 0.460243958 0.511030955 0.556282328 0.573808967 0.611146820 0.628262366 0.657817803 0.700394449 0.758957093 0.772392857 0.776720040 0.779942535 0.791663257 0.793186973 0.796192773 0.811054061 0.825403946 0.830166358 0.848136801 0.852026427 0.864289993 0.879026554 0.893463303 0.903755593 0.906594052 0.912897778 0.922851420 0.923887124 0.932893363 0.942123150 0.962288824 0.989966728 1.005097161 1.036137943 1.043029473 1.090378485 1.096247763 1.304148040</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">148</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33804524" y3="-1.83586315" z3="1.81809601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69955505" y3="-0.8722046" z3="2.2177404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71238867" y3="-1.92179672" z3="0.78378646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23474436" y3="-1.78818115" z3="1.77312375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.80247348" y3="-3.01660071" z3="2.66880749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52166568" y3="-3.95866238" z3="2.16467587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90709474" y3="-3.01871345" z3="2.72716333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22597602" y3="-3.04364059" z3="4.08617972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12243769" y3="-3.10701152" z3="4.03656006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.57224952" y3="-3.95503197" z3="4.60314562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61851022" y3="-1.82841208" z3="4.94031617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72079832" y3="-1.73875059" z3="4.95314289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19959267" y3="-0.90210186" z3="4.51421266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14684682" y3="-1.9917678" z3="6.35802901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3348114" y3="-1.62503567" z3="8.09601559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03157725" y3="-2.67123505" z3="7.90263525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92506018" y3="-1.66538453" z3="9.02936154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08544549" y3="-0.76663354" z3="8.30786774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59083147" y3="-1.08748308" z3="9.24324841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.38994782" y3="0.28209892" z3="8.47003386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06877045" y3="-0.83793783" z3="7.16753411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5528242" y3="-0.56196994" z3="6.21098202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25742876" y3="-1.88813547" z3="7.05002292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16131034" y3="0.0522243" z3="7.36868664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88586306" y3="-0.15971568" z3="6.56185609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66492879" y3="-0.22813495" z3="8.31302267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85575152" y3="1.55014019" z3="7.37939896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22722409" y3="1.83930647" z3="8.23948373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78361424" y3="2.14451639" z3="7.43697524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.3212769" y3="1.85120168" z3="6.4597109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74468664" y3="-2.8886268" z3="7.07334695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02823877" y3="-2.33900305" z3="8.01435032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20937828" y3="-1.14693351" z3="6.95167327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79149522" y3="-0.3779999" z3="6.29336234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1522734" y3="3.22572393" z3="8.52367986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96511151" y3="3.67881441" z3="9.11820621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76535353" y3="3.99698193" z3="7.83649187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33803216" y3="2.958163" z3="9.22069463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64000454" y3="1.99794231" z3="7.75914896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43012128" y3="2.29407012" z3="7.04408199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80799349" y3="1.60222169" z3="7.15212185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17585559" y3="0.91036466" z3="8.68502743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97706496" y3="1.33878595" z3="9.3197366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40425635" y3="0.55777383" z3="9.39031371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82819145" y3="-0.28567778" z3="8.02471748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19689719" y3="-1.25490567" z3="8.75993489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45828063" y3="-0.01744147" z3="7.14664837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.338,-1.8359,1.8181;-4.6996,-.8722,2.2177;-4.7124,-1.9218,.7838;-3.2347,-1.7882,1.7731;-4.8025,-3.0166,2.6688;-4.5217,-3.9587,2.1647;-5.9071,-3.0187,2.7272;-4.226,-3.0436,4.0862;-3.1224,-3.107,4.0366;-4.5722,-3.955,4.6031;-4.6185,-1.8284,4.9403;-5.7208,-1.7388,4.9531;-4.1996,-.9021,4.5142;-4.1468,-1.9918,6.358;-2.3348,-1.625,8.096;-2.0316,-2.6712,7.9026;-2.9251,-1.6654,9.0294;-1.0854,-.7666,8.3079;-.5908,-1.0875,9.2432;-1.3899,.2821,8.47;-.0688,-.8379,7.1675;-.5528,-.562,6.211;.2574,-1.8881,7.05;1.1613,.0522,7.3687;1.8859,-.1597,6.5619;1.6649,-.2281,8.313;.8558,1.5501,7.3794;.2272,1.8393,8.2395;1.7836,2.1445,7.437;.3213,1.8512,6.4597;-4.7447,-2.8886,7.0733;-5.0282,-2.339,8.0144;-3.2094,-1.1469,6.9517;-2.7915,-.378,6.2934;-3.1523,3.2257,8.5237;-3.9651,3.6788,9.1182;-2.7654,3.997,7.8365;-2.338,2.9582,9.2207;-3.64,1.9979,7.7591;-4.4301,2.2941,7.0441;-2.808,1.6022,7.1521;-4.1759,.9104,8.685;-4.9771,1.3388,9.3197;-3.4043,.5578,9.3903;-4.8282,-.2857,8.0247;-5.1969,-1.2549,8.7599;-5.4583,-.0174,7.1466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263637374195</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">0.000285298652 0.000057374770 0.026436942239 0.008379677558</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001577294521 0.001051529681</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117018016 -0.000087813 0.000057991 0.000286288 0.001622087 0.002715908 0.003034375 0.003423584 0.004110977 0.004345926 0.005688594 0.005702163 0.006660721 0.007612586 0.008263187 0.008576388 0.009956206 0.010527945 0.011545243 0.013260030 0.014847782 0.018552568 0.020057414 0.022272303 0.023017607 0.025626431 0.026691048 0.028734416 0.031203776 0.039168474 0.039310135 0.040648641 0.044200294 0.047027797 0.048177933 0.051104315 0.051758735 0.052869991 0.053706882 0.054252817 0.055724495 0.058034995 0.058903855 0.061284575 0.064028268 0.065567409 0.066268178 0.067354658 0.072418482 0.075341457 0.077571273 0.078751103 0.082866209 0.083776949 0.086358066 0.087739433 0.093755271 0.095366439 0.097452140 0.106574400 0.109283296 0.112116749 0.114262562 0.116211182 0.116650903 0.118500185 0.124672669 0.129848506 0.133138983 0.136460785 0.142145025 0.144890206 0.149214084 0.150136003 0.155309453 0.160725268 0.177572790 0.183036004 0.188226524 0.190689811 0.201012845 0.204312384 0.209891593 0.212685065 0.218427971 0.230060467 0.234345932 0.251202173 0.263116814 0.269051369 0.288418769 0.301250540 0.308582416 0.340162391 0.371256033 0.394123352 0.408440394 0.460248700 0.511047653 0.556290572 0.573811644 0.611158071 0.628267456 0.657822317 0.700396611 0.758957465 0.772395248 0.776739177 0.779943444 0.791663833 0.793195311 0.796198909 0.811063409 0.825406094 0.830169233 0.848144639 0.852030525 0.864298117 0.879027108 0.893469855 0.903770649 0.906597528 0.912898420 0.922874439 0.923891161 0.932895729 0.942143973 0.962290397 0.989969469 1.005126397 1.036144413 1.043036081 1.090391384 1.096387484 1.304334379</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">149</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33712124" y3="-1.846081" z3="1.81287929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70866594" y3="-0.88439525" z3="2.20812388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70982386" y3="-1.94083529" z3="0.77860961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23441743" y3="-1.78738048" z3="1.76807654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.79098226" y3="-3.02796398" z3="2.66815601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50011433" y3="-3.96948484" z3="2.16867263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89571422" y3="-3.04050067" z3="2.72470342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21618305" y3="-3.04461776" z3="4.0862884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11190026" y3="-3.09834716" z3="4.03871734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.555058" y3="-3.95740573" z3="4.60623164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6207157" y3="-1.82949952" z3="4.93587249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72369588" y3="-1.74812485" z3="4.94589874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20723812" y3="-0.90160455" z3="4.50798593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15313335" y3="-1.98641772" z3="6.35518692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34137028" y3="-1.62220765" z3="8.0923454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03884393" y3="-2.66836296" z3="7.89659361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93288489" y3="-1.66441072" z3="9.02567471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.09097244" y3="-0.76527884" z3="8.30509297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59627446" y3="-1.08799697" z3="9.23973404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39394283" y3="0.2836301" z3="8.4684869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07511678" y3="-0.8367113" z3="7.16400263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56010572" y3="-0.56162861" z3="6.20791037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25124142" y3="-1.88683149" z3="7.04673913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15468196" y3="0.05415914" z3="7.36403905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87946189" y3="-0.15841103" z3="6.55744755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65842057" y3="-0.22460609" z3="8.30898059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.84832369" y3="1.55195919" z3="7.37256666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22105501" y3="1.84262995" z3="8.23302754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.77608715" y3="2.14714426" z3="7.42760777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31207899" y3="1.85067594" z3="6.45299671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7529072" y3="-2.88104003" z3="7.0713253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03625828" y3="-2.33138573" z3="8.01103067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21581794" y3="-1.14168985" z3="6.94886373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79725773" y3="-0.37340313" z3="6.29018394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.13465679" y3="3.22135588" z3="8.54269303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.94207527" y3="3.67525569" z3="9.14464315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.74456556" y3="3.99620864" z3="7.86098956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.31972265" y3="2.9413322" z3="9.23412744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63452108" y3="2.00331923" z3="7.76961794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42484346" y3="2.31102401" z3="7.05930817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80735083" y3="1.60551953" z3="7.15703168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17568295" y3="0.91346366" z3="8.689418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97556998" y3="1.34219457" z3="9.32556031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40624098" y3="0.55449842" z3="9.39394952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83210091" y3="-0.27759792" z3="8.0242796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20460314" y3="-1.24626348" z3="8.75709799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.460385" y3="-0.00454852" z3="7.14658335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3371,-1.8461,1.8129;-4.7087,-.8844,2.2081;-4.7098,-1.9408,.7786;-3.2344,-1.7874,1.7681;-4.791,-3.028,2.6682;-4.5001,-3.9695,2.1687;-5.8957,-3.0405,2.7247;-4.2162,-3.0446,4.0863;-3.1119,-3.0983,4.0387;-4.5551,-3.9574,4.6062;-4.6207,-1.8295,4.9359;-5.7237,-1.7481,4.9459;-4.2072,-.9016,4.508;-4.1531,-1.9864,6.3552;-2.3414,-1.6222,8.0923;-2.0388,-2.6684,7.8966;-2.9329,-1.6644,9.0257;-1.091,-.7653,8.3051;-.5963,-1.088,9.2397;-1.3939,.2836,8.4685;-.0751,-.8367,7.164;-.5601,-.5616,6.2079;.2512,-1.8868,7.0467;1.1547,.0542,7.364;1.8795,-.1584,6.5574;1.6584,-.2246,8.309;.8483,1.552,7.3726;.2211,1.8426,8.233;1.7761,2.1471,7.4276;.3121,1.8507,6.453;-4.7529,-2.881,7.0713;-5.0363,-2.3314,8.011;-3.2158,-1.1417,6.9489;-2.7973,-.3734,6.2902;-3.1347,3.2214,8.5427;-3.9421,3.6753,9.1446;-2.7446,3.9962,7.861;-2.3197,2.9413,9.2341;-3.6345,2.0033,7.7696;-4.4248,2.311,7.0593;-2.8074,1.6055,7.157;-4.1757,.9135,8.6894;-4.9756,1.3422,9.3256;-3.4062,.5545,9.3939;-4.8321,-.2776,8.0243;-5.2046,-1.2463,8.7571;-5.4604,-.0045,7.1466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263633649114</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">0.001033516589 0.000196999933 0.019784757709 0.006506335185</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">-0.117019366 0.000043161 0.000137855 0.000220257 0.001533818 0.002751382 0.003032120 0.003419783 0.004051234 0.004306212 0.005646203 0.005686551 0.006645371 0.007614134 0.008225546 0.008564828 0.009959046 0.010540621 0.011551147 0.013297501 0.014842195 0.018507828 0.020068516 0.022270582 0.022963758 0.025626214 0.026691334 0.028735296 0.031205004 0.038995534 0.039313251 0.040650742 0.044205151 0.047037001 0.048185841 0.051100683 0.051751432 0.052881664 0.053717104 0.054252788 0.055739152 0.058032572 0.058900264 0.061288380 0.064030206 0.065564701 0.066263417 0.067353363 0.072420557 0.075333366 0.077570509 0.078750261 0.082865593 0.083776280 0.086355133 0.087739441 0.093758287 0.095355979 0.097444846 0.106574297 0.109286280 0.112117503 0.114260257 0.116215934 0.116655360 0.118501240 0.124641910 0.129847125 0.133130429 0.136458966 0.142142980 0.144890468 0.149213441 0.150140196 0.155301366 0.160721571 0.177581138 0.183036557 0.188223511 0.190684457 0.201014533 0.204256068 0.209894509 0.212670291 0.218374605 0.230042608 0.234355773 0.251189943 0.263115844 0.269049183 0.288449899 0.301243059 0.308581602 0.340174199 0.371251388 0.394124035 0.408440557 0.460250895 0.511050658 0.556292039 0.573812902 0.611159836 0.628280315 0.657835400 0.700382116 0.758956032 0.772390477 0.776739472 0.779936991 0.791658602 0.793196396 0.796205415 0.811076655 0.825402620 0.830170907 0.848116493 0.852022484 0.864304358 0.879020912 0.893424100 0.903780744 0.906576087 0.912888645 0.922872016 0.923909703 0.932896934 0.942123295 0.962294935 0.989967437 1.005127043 1.036139059 1.043013988 1.090389070 1.096432461 1.304421617</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">150</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33792118" y3="-1.84028366" z3="1.81577177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70019049" y3="-0.87626397" z3="2.21379399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71246644" y3="-1.92847251" z3="0.78171535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23471208" y3="-1.7917045" z3="1.77036171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.80111124" y3="-3.01997987" z3="2.66865852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51947261" y3="-3.96266021" z3="2.16622067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90571586" y3="-3.02298168" z3="2.72709827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22443916" y3="-3.04422073" z3="4.08598623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12082316" y3="-3.10663595" z3="4.03642999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56978338" y3="-3.95519021" z3="4.6043827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6181319" y3="-1.8280988" z3="4.93840667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72046343" y3="-1.73902455" z3="4.95050742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19945269" y3="-0.90205702" z3="4.51150456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14755524" y3="-1.9899989" z3="6.35656024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33618198" y3="-1.62371399" z3="8.09486744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03310706" y3="-2.66989151" z3="7.90090409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92665058" y3="-1.66452248" z3="9.02816184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08656049" y3="-0.76568838" z3="8.30704608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59206821" y3="-1.08694118" z3="9.24235467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39069662" y3="0.28315142" z3="8.46942491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06998003" y3="-0.83731267" z3="7.16661439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55407801" y3="-0.56138239" z3="6.21011084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25585083" y3="-1.88763079" z3="7.04920204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16037633" y3="0.05248313" z3="7.36751625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88478336" y3="-0.15986567" z3="6.56066861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66398021" y3="-0.227808" z3="8.31188185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85528121" y3="1.55050969" z3="7.37784584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22733394" y3="1.84028746" z3="8.23813092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78341162" y3="2.14464049" z3="7.43469355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32038998" y3="1.85131079" z3="6.45827788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74565952" y3="-2.88669926" z3="7.07181669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.029639" y3="-2.33726428" z3="8.01250123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21058986" y3="-1.14494376" z3="6.95065364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79257767" y3="-0.37585628" z3="6.29257155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14954008" y3="3.22521799" z3="8.53026723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96186003" y3="3.67800377" z3="9.12594164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76159677" y3="3.99771049" z3="7.84498307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33561692" y3="2.95484879" z3="9.22664098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63895488" y3="1.99973491" z3="7.76286496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42880661" y3="2.29847933" z3="7.0484827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80742886" y3="1.60417943" z3="7.15493907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17613277" y3="0.91097528" z3="8.68652318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97727039" y3="1.33897656" z3="9.32160735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40513973" y3="0.55664057" z3="9.39163304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82912334" y3="-0.28364753" z3="8.02427483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19886587" y3="-1.25314518" z3="8.758373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45852736" y3="-0.0139269" z3="7.14617841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3379,-1.8403,1.8158;-4.7002,-.8763,2.2138;-4.7125,-1.9285,.7817;-3.2347,-1.7917,1.7704;-4.8011,-3.02,2.6687;-4.5195,-3.9627,2.1662;-5.9057,-3.023,2.7271;-4.2244,-3.0442,4.086;-3.1208,-3.1066,4.0364;-4.5698,-3.9552,4.6044;-4.6181,-1.8281,4.9384;-5.7205,-1.739,4.9505;-4.1995,-.9021,4.5115;-4.1476,-1.99,6.3566;-2.3362,-1.6237,8.0949;-2.0331,-2.6699,7.9009;-2.9267,-1.6645,9.0282;-1.0866,-.7657,8.307;-.5921,-1.0869,9.2424;-1.3907,.2832,8.4694;-.07,-.8373,7.1666;-.5541,-.5614,6.2101;.2559,-1.8876,7.0492;1.1604,.0525,7.3675;1.8848,-.1599,6.5607;1.664,-.2278,8.3119;.8553,1.5505,7.3778;.2273,1.8403,8.2381;1.7834,2.1446,7.4347;.3204,1.8513,6.4583;-4.7457,-2.8867,7.0718;-5.0296,-2.3373,8.0125;-3.2106,-1.1449,6.9507;-2.7926,-.3759,6.2926;-3.1495,3.2252,8.5303;-3.9619,3.678,9.1259;-2.7616,3.9977,7.845;-2.3356,2.9548,9.2266;-3.639,1.9997,7.7629;-4.4288,2.2985,7.0485;-2.8074,1.6042,7.1549;-4.1761,.911,8.6865;-4.9773,1.339,9.3216;-3.4051,.5566,9.3916;-4.8291,-.2836,8.0243;-5.1989,-1.2531,8.7584;-5.4585,-.0139,7.1462;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263637856280</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">0.000071687079 0.000023046557 0.031445015568 0.008708830745</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.006277281869 0.004184854579</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117019776 0.000000882 0.000147346 0.000176791 0.001515859 0.002754386 0.003031474 0.003418559 0.004051257 0.004295200 0.005631035 0.005683057 0.006644287 0.007615496 0.008211751 0.008559101 0.009958936 0.010534568 0.011541812 0.013300869 0.014847821 0.018484866 0.020068517 0.022277112 0.022940787 0.025613321 0.026691465 0.028719709 0.031205491 0.039024729 0.039319340 0.040655259 0.044209417 0.047040991 0.048194620 0.051096865 0.051750104 0.052893095 0.053730470 0.054252602 0.055751138 0.058031517 0.058900307 0.061289547 0.064033450 0.065568384 0.066264238 0.067355664 0.072419699 0.075335979 0.077571415 0.078748947 0.082864916 0.083771170 0.086352976 0.087740336 0.093755403 0.095347939 0.097438352 0.106575042 0.109285454 0.112117785 0.114259576 0.116213323 0.116653477 0.118503360 0.124637045 0.129847232 0.133129098 0.136459218 0.142142956 0.144891557 0.149213271 0.150145257 0.155301745 0.160718037 0.177581246 0.183034948 0.188227613 0.190682677 0.201016240 0.204239429 0.209893601 0.212668110 0.218364076 0.230044030 0.234350130 0.251188581 0.263122661 0.269050553 0.288410291 0.301248581 0.308607385 0.340178219 0.371251645 0.394135969 0.408437984 0.460255878 0.511063305 0.556297299 0.573814015 0.611162891 0.628285387 0.657839683 0.700378109 0.758955910 0.772392603 0.776752358 0.779936859 0.791658233 0.793201503 0.796207085 0.811081132 0.825403041 0.830172465 0.848114419 0.852024331 0.864311024 0.879018186 0.893415881 0.903784027 0.906579878 0.912888723 0.922872627 0.923914969 0.932899826 0.942120480 0.962289729 0.989966067 1.005133493 1.036140143 1.042995949 1.090395923 1.096477914 1.304495886</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">151</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32604241" y3="-1.83391574" z3="1.81947718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.6988555" y3="-0.87343993" z3="2.21655989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69467378" y3="-1.9243777" z3="0.78351966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22297482" y3="-1.77564236" z3="1.77968516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78287723" y3="-3.01843528" z3="2.6690307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49078761" y3="-3.9581522" z3="2.16682643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88770475" y3="-3.03113933" z3="2.72264329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21234897" y3="-3.03880418" z3="4.08896127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10797072" y3="-3.09166576" z3="4.04419386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.5520928" y3="-3.95335189" z3="4.60476667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62047608" y3="-1.82702712" z3="4.94101461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.7235545" y3="-1.74787994" z3="4.94884682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20816941" y3="-0.89669548" z3="4.51694602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15264379" y3="-1.98723195" z3="6.36027924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34143749" y3="-1.6208079" z3="8.09876347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.042177" y3="-2.66845042" z3="7.9070239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92943625" y3="-1.65726047" z3="9.03353583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08874407" y3="-0.76589961" z3="8.3050062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59381206" y3="-1.08365156" z3="9.24129444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3895713" y3="0.28481552" z3="8.46225967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07442665" y3="-0.84750305" z3="7.16309554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56001924" y3="-0.57803052" z3="6.20539307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24923341" y3="-1.8993331" z3="7.05298392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15800912" y3="0.04149796" z3="7.35441224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88019664" y3="-0.17865904" z3="6.54766756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66312422" y3="-0.23236383" z3="8.29982015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85579444" y3="1.54021917" z3="7.35357932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23042013" y3="1.83793153" z3="8.2131367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78516156" y3="2.13298423" z3="7.40324853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31923949" y3="1.83480837" z3="6.43290742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75082852" y3="-2.88421055" z3="7.07528412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0340189" y3="-2.3355613" z3="8.01607292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21635998" y3="-1.14180429" z3="6.95495287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79839678" y3="-0.37233465" z3="6.29722546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15649909" y3="3.2285225" z3="8.53873467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96928613" y3="3.68009226" z3="9.13458216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76913914" y3="4.00187335" z3="7.85420467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3424883" y3="2.95833218" z3="9.23517267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6448083" y3="2.00334902" z3="7.77014239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43557066" y3="2.30202268" z3="7.05674671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81328119" y3="1.60964047" z3="7.16101174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17972508" y3="0.91268109" z3="8.69294493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97962336" y3="1.33921801" z3="9.33059124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40689363" y3="0.557527" z3="9.39566847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83387401" y3="-0.28099895" z3="8.02989863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20357049" y3="-1.25139133" z3="8.76303828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46350306" y3="-0.01015858" z3="7.15220117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.326,-1.8339,1.8195;-4.6989,-.8734,2.2166;-4.6947,-1.9244,.7835;-3.223,-1.7756,1.7797;-4.7829,-3.0184,2.669;-4.4908,-3.9582,2.1668;-5.8877,-3.0311,2.7226;-4.2123,-3.0388,4.089;-3.108,-3.0917,4.0442;-4.5521,-3.9534,4.6048;-4.6205,-1.827,4.941;-5.7236,-1.7479,4.9488;-4.2082,-.8967,4.5169;-4.1526,-1.9872,6.3603;-2.3414,-1.6208,8.0988;-2.0422,-2.6685,7.907;-2.9294,-1.6573,9.0335;-1.0887,-.7659,8.305;-.5938,-1.0837,9.2413;-1.3896,.2848,8.4623;-.0744,-.8475,7.1631;-.56,-.578,6.2054;.2492,-1.8993,7.053;1.158,.0415,7.3544;1.8802,-.1787,6.5477;1.6631,-.2324,8.2998;.8558,1.5402,7.3536;.2304,1.8379,8.2131;1.7852,2.133,7.4032;.3192,1.8348,6.4329;-4.7508,-2.8842,7.0753;-5.034,-2.3356,8.0161;-3.2164,-1.1418,6.955;-2.7984,-.3723,6.2972;-3.1565,3.2285,8.5387;-3.9693,3.6801,9.1346;-2.7691,4.0019,7.8542;-2.3425,2.9583,9.2352;-3.6448,2.0033,7.7701;-4.4356,2.302,7.0567;-2.8133,1.6096,7.161;-4.1797,.9127,8.6929;-4.9796,1.3392,9.3306;-3.4069,.5575,9.3957;-4.8339,-.281,8.0299;-5.2036,-1.2514,8.763;-5.4635,-.0102,7.1522;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263636756004</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">0.000422731157 0.000091600546 0.014340846632 0.004021041952</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">-0.117020584 0.000024258 0.000143957 0.000258761 0.001451635 0.002710011 0.003026691 0.003391664 0.004054128 0.004281999 0.005593987 0.005686422 0.006623735 0.007614463 0.008190412 0.008544571 0.009958102 0.010513171 0.011536370 0.013274615 0.014845514 0.018442747 0.020067868 0.022282577 0.022888482 0.025601888 0.026687675 0.028672492 0.031203918 0.038943155 0.039323697 0.040658683 0.044210103 0.047039248 0.048198082 0.051072660 0.051751313 0.052894313 0.053736243 0.054252307 0.055753998 0.058024795 0.058892192 0.061290001 0.064028192 0.065560202 0.066262235 0.067353918 0.072413794 0.075335580 0.077571293 0.078746195 0.082865653 0.083764499 0.086352845 0.087739686 0.093751063 0.095343229 0.097426016 0.106575954 0.109282798 0.112117426 0.114257429 0.116211275 0.116648659 0.118504073 0.124621949 0.129849907 0.133130680 0.136457810 0.142139324 0.144891892 0.149212963 0.150146343 0.155301299 0.160702680 0.177566995 0.183037000 0.188224614 0.190675800 0.201019882 0.204177989 0.209887164 0.212671487 0.218323620 0.230037373 0.234351903 0.251185204 0.263125501 0.269044266 0.288395384 0.301238676 0.308600278 0.340183008 0.371251726 0.394137333 0.408433924 0.460255631 0.511063900 0.556295895 0.573813557 0.611163156 0.628285889 0.657841039 0.700376036 0.758956158 0.772391547 0.776751555 0.779933865 0.791656237 0.793201064 0.796208370 0.811080606 0.825402619 0.830172243 0.848112316 0.852023843 0.864311444 0.879017176 0.893383579 0.903784246 0.906579297 0.912886226 0.922873126 0.923915405 0.932899833 0.942103224 0.962289058 0.989966503 1.005117682 1.036139255 1.042955238 1.090395951 1.096479068 1.304488166</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">152</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33055184" y3="-1.83215709" z3="1.82029574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70087447" y3="-0.87157908" z3="2.2190685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70086691" y3="-1.92073762" z3="0.78472488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22762911" y3="-1.77579725" z3="1.77882767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7887099" y3="-3.01691546" z3="2.66891981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49895368" y3="-3.95651783" z3="2.16541647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89342859" y3="-3.02742835" z3="2.72338299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21679839" y3="-3.04079101" z3="4.08815438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1126706" y3="-3.09615947" z3="4.04230456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55812314" y3="-3.95509649" z3="4.6034125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62093261" y3="-1.82892601" z3="4.94183126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72378966" y3="-1.74740463" z3="4.95214792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20751276" y3="-0.8996348" z3="4.5169801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15164867" y3="-1.98967142" z3="6.36040068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.3391854" y3="-1.62337712" z3="8.09764157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03786686" y3="-2.67026272" z3="7.90469385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92863773" y3="-1.66218587" z3="9.03182334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08811597" y3="-0.76660907" z3="8.30635734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59313294" y3="-1.0856519" z3="9.24214487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39066445" y3="0.28314534" z3="8.46567855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07292744" y3="-0.84342983" z3="7.16503057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55816628" y3="-0.57142093" z3="6.20803097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25223298" y3="-1.89438228" z3="7.05169058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15807579" y3="0.04665826" z3="7.36062245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88185513" y3="-0.17004568" z3="6.55433171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66218036" y3="-0.22918407" z3="8.30607223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8536811" y3="1.5448399" z3="7.36367465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22593149" y3="1.83907352" z3="8.22257609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78208632" y3="2.13887439" z3="7.41758938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31884878" y3="1.8413344" z3="6.44268619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75010038" y3="-2.88580258" z3="7.07600916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03268816" y3="-2.33660779" z3="8.01689894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21427882" y3="-1.14476945" z3="6.95393951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79643181" y3="-0.37601992" z3="6.29536086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15110363" y3="3.22588616" z3="8.53030203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96194936" y3="3.67876142" z3="9.12791358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76466447" y3="3.99839118" z3="7.84410653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33562387" y3="2.95536821" z3="9.22473966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64244427" y3="2.00041042" z3="7.76411844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43376949" y3="2.29919922" z3="7.05137581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81231317" y3="1.60455415" z3="7.15450601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17784455" y3="0.91193088" z3="8.68909211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97791592" y3="1.3400027" z3="9.32544373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40552054" y3="0.55796789" z3="9.39295072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83172624" y3="-0.28295914" z3="8.02823323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20079934" y3="-1.25195935" z3="8.76314939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46201456" y3="-0.01357654" z3="7.15070034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3306,-1.8322,1.8203;-4.7009,-.8716,2.2191;-4.7009,-1.9207,.7847;-3.2276,-1.7758,1.7788;-4.7887,-3.0169,2.6689;-4.499,-3.9565,2.1654;-5.8934,-3.0274,2.7234;-4.2168,-3.0408,4.0882;-3.1127,-3.0962,4.0423;-4.5581,-3.9551,4.6034;-4.6209,-1.8289,4.9418;-5.7238,-1.7474,4.9521;-4.2075,-.8996,4.517;-4.1516,-1.9897,6.3604;-2.3392,-1.6234,8.0976;-2.0379,-2.6703,7.9047;-2.9286,-1.6622,9.0318;-1.0881,-.7666,8.3064;-.5931,-1.0857,9.2421;-1.3907,.2831,8.4657;-.0729,-.8434,7.165;-.5582,-.5714,6.208;.2522,-1.8944,7.0517;1.1581,.0467,7.3606;1.8819,-.17,6.5543;1.6622,-.2292,8.3061;.8537,1.5448,7.3637;.2259,1.8391,8.2226;1.7821,2.1389,7.4176;.3188,1.8413,6.4427;-4.7501,-2.8858,7.076;-5.0327,-2.3366,8.0169;-3.2143,-1.1448,6.9539;-2.7964,-.376,6.2954;-3.1511,3.2259,8.5303;-3.9619,3.6788,9.1279;-2.7647,3.9984,7.8441;-2.3356,2.9554,9.2247;-3.6424,2.0004,7.7641;-4.4338,2.2992,7.0514;-2.8123,1.6046,7.1545;-4.1778,.9119,8.6891;-4.9779,1.34,9.3254;-3.4055,.558,9.393;-4.8317,-.283,8.0282;-5.2008,-1.252,8.7631;-5.462,-.0136,7.1507;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263637949506</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">0.000107323655 0.000034523695 0.019071313136 0.005855863629</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004192924661 0.002795283108</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117021679 -0.000010243 0.000109228 0.000303099 0.001417155 0.002701960 0.003028236 0.003386777 0.004054646 0.004273114 0.005578478 0.005686232 0.006623247 0.007614189 0.008169757 0.008533213 0.009957051 0.010507123 0.011526399 0.013276684 0.014838570 0.018415792 0.020069266 0.022279075 0.022865402 0.025595359 0.026687389 0.028657901 0.031203315 0.038896631 0.039325069 0.040660660 0.044210869 0.047041179 0.048202253 0.051064686 0.051752398 0.052896414 0.053737696 0.054253069 0.055756339 0.058024114 0.058892191 0.061290421 0.064029118 0.065559249 0.066261079 0.067354191 0.072411666 0.075335207 0.077571367 0.078744556 0.082865987 0.083758857 0.086352982 0.087738244 0.093749041 0.095337321 0.097419966 0.106576082 0.109282081 0.112116614 0.114255866 0.116206770 0.116647072 0.118504489 0.124615963 0.129849553 0.133130825 0.136457432 0.142138784 0.144892423 0.149213649 0.150148190 0.155301322 0.160696517 0.177563053 0.183036759 0.188222442 0.190674151 0.201019694 0.204150104 0.209885647 0.212673292 0.218301093 0.230040150 0.234344829 0.251184305 0.263127870 0.269043222 0.288370225 0.301235684 0.308594536 0.340190190 0.371251231 0.394136234 0.408435855 0.460253970 0.511062858 0.556296795 0.573814220 0.611164528 0.628290035 0.657841249 0.700372833 0.758956047 0.772390938 0.776751991 0.779932754 0.791655964 0.793200453 0.796209456 0.811083153 0.825400400 0.830171707 0.848112299 0.852022748 0.864313430 0.879015593 0.893365935 0.903786325 0.906576860 0.912886089 0.922874284 0.923911748 0.932898016 0.942099034 0.962283378 0.989966512 1.005115392 1.036137869 1.042930045 1.090393602 1.096487026 1.304488193</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">153</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33878925" y3="-1.84014569" z3="1.81614505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.7019051" y3="-0.8765895" z3="2.21452508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71325183" y3="-1.92824167" z3="0.78210089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23559026" y3="-1.79057064" z3="1.77076634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.80060133" y3="-3.0206099" z3="2.66862698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.51802499" y3="-3.96277105" z3="2.16576154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90519937" y3="-3.02480243" z3="2.72726844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22385959" y3="-3.04448457" z3="4.08597321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12016919" y3="-3.10610821" z3="4.03637584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56854885" y3="-3.95579221" z3="4.60415485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61851177" y3="-1.82875181" z3="4.93838461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72083938" y3="-1.74000541" z3="4.94971435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19992069" y3="-0.90234907" z3="4.51209616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14814535" y3="-1.99093109" z3="6.35667013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33671249" y3="-1.62406183" z3="8.09504097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03310691" y3="-2.67013247" z3="7.90139312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92719065" y3="-1.66480302" z3="9.02818528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08751284" y3="-0.76549709" z3="8.30738759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59273488" y3="-1.08703457" z3="9.24244675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39217706" y3="0.28312603" z3="8.4704458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07098258" y3="-0.83586847" z3="7.16679654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55513176" y3="-0.55935615" z3="6.2104277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25525057" y3="-1.88599538" z3="7.04854626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15901167" y3="0.05428748" z3="7.36827976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88356136" y3="-0.15754219" z3="6.56145901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66256794" y3="-0.22616666" z3="8.31258041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85346166" y3="1.55224299" z3="7.3790507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2249046" y3="1.84149183" z3="8.23910581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78137302" y3="2.14658202" z3="7.43662214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31901091" y3="1.85328385" z3="6.45928644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74658036" y3="-2.88726155" z3="7.0721336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0307121" y3="-2.33716427" z3="8.01248453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21101901" y3="-1.14584298" z3="6.95051096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79277575" y3="-0.37719007" z3="6.2920826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14443184" y3="3.22302723" z3="8.52953578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95449634" y3="3.67703518" z3="9.12737707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75634109" y3="3.99526146" z3="7.84409631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32950597" y3="2.95029161" z3="9.22390859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.63815664" y3="1.9993156" z3="7.76203145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.42869774" y3="2.30051557" z3="7.04944544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.80871761" y3="1.60242653" z3="7.1521316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17604644" y3="0.91091433" z3="8.68576561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97696025" y3="1.33943845" z3="9.3207882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40530165" y3="0.55619813" z3="9.3909518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82954539" y3="-0.28350491" z3="8.02358342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19991215" y3="-1.25278351" z3="8.75776492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45851932" y3="-0.01374263" z3="7.14514221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3388,-1.8401,1.8161;-4.7019,-.8766,2.2145;-4.7133,-1.9282,.7821;-3.2356,-1.7906,1.7708;-4.8006,-3.0206,2.6686;-4.518,-3.9628,2.1658;-5.9052,-3.0248,2.7273;-4.2239,-3.0445,4.086;-3.1202,-3.1061,4.0364;-4.5685,-3.9558,4.6042;-4.6185,-1.8288,4.9384;-5.7208,-1.74,4.9497;-4.1999,-.9023,4.5121;-4.1481,-1.9909,6.3567;-2.3367,-1.6241,8.095;-2.0331,-2.6701,7.9014;-2.9272,-1.6648,9.0282;-1.0875,-.7655,8.3074;-.5927,-1.087,9.2424;-1.3922,.2831,8.4704;-.071,-.8359,7.1668;-.5551,-.5594,6.2104;.2553,-1.886,7.0485;1.159,.0543,7.3683;1.8836,-.1575,6.5615;1.6626,-.2262,8.3126;.8535,1.5522,7.3791;.2249,1.8415,8.2391;1.7814,2.1466,7.4366;.319,1.8533,6.4593;-4.7466,-2.8873,7.0721;-5.0307,-2.3372,8.0125;-3.211,-1.1458,6.9505;-2.7928,-.3772,6.2921;-3.1444,3.223,8.5295;-3.9545,3.677,9.1274;-2.7563,3.9953,7.8441;-2.3295,2.9503,9.2239;-3.6382,1.9993,7.762;-4.4287,2.3005,7.0494;-2.8087,1.6024,7.1521;-4.176,.9109,8.6858;-4.977,1.3394,9.3208;-3.4053,.5562,9.391;-4.8295,-.2835,8.0236;-5.1999,-1.2528,8.7578;-5.4585,-.0137,7.1451;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263637790336</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">0.000191964237 0.000055519863 0.010340492676 0.003016879068</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002344186636 0.001562791091</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117022855 0.000033041 0.000157141 0.000294884 0.001335233 0.002685958 0.003035604 0.003384531 0.004054730 0.004262201 0.005551442 0.005657959 0.006629344 0.007602858 0.007984395 0.008479267 0.009953182 0.010362147 0.011381228 0.013120681 0.014823372 0.018220429 0.020048486 0.022247615 0.022734263 0.025480178 0.026684236 0.028488414 0.031203064 0.038792120 0.039336282 0.040668290 0.044212785 0.047036439 0.048211714 0.050996177 0.051748353 0.052892570 0.053748227 0.054254237 0.055755209 0.058011488 0.058879623 0.061293110 0.064034441 0.065553145 0.066259537 0.067355316 0.072393868 0.075327561 0.077571346 0.078741234 0.082865928 0.083708439 0.086349389 0.087730767 0.093711132 0.095272433 0.097366880 0.106571685 0.109281191 0.112115164 0.114248809 0.116194078 0.116646902 0.118506084 0.124579446 0.129847730 0.133128610 0.136457172 0.142137534 0.144885030 0.149212813 0.150150547 0.155301365 0.160632375 0.177514833 0.183018811 0.188224110 0.190665916 0.201010777 0.203921969 0.209823965 0.212668888 0.218189652 0.230033680 0.234321865 0.251183583 0.263132369 0.269044776 0.288295173 0.301210573 0.308603800 0.340166355 0.371251464 0.394136571 0.408431629 0.460248813 0.511041560 0.556297207 0.573814373 0.611161851 0.628293103 0.657836329 0.700363873 0.758954713 0.772391210 0.776755534 0.779928586 0.791655564 0.793199477 0.796206360 0.811085964 0.825394124 0.830171759 0.848110151 0.852020637 0.864311023 0.878949116 0.893279979 0.903785452 0.906564401 0.912875168 0.922871665 0.923899317 0.932881161 0.942077577 0.962240098 0.989963947 1.005082771 1.036131905 1.042826209 1.090391165 1.096494363 1.304508783</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">154</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.33441178" y3="-1.8351632" z3="1.81881175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.70138252" y3="-0.87339701" z3="2.21783616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70674938" y3="-1.92309975" z3="0.78392679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.23139158" y3="-1.78186761" z3="1.77545467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.79423091" y3="-3.01835227" z3="2.66871605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.5076845" y3="-3.95892794" z3="2.16517306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89889204" y3="-3.02601704" z3="2.72498417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22021594" y3="-3.04284231" z3="4.08709916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11629365" y3="-3.10112636" z3="4.03960791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56318566" y3="-3.9559187" z3="4.60342181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6199663" y3="-1.82941279" z3="4.94053021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72258236" y3="-1.74456481" z3="4.9516002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20420657" y3="-0.90149079" z3="4.51495429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15017473" y3="-1.99070424" z3="6.35892991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33807994" y3="-1.62385775" z3="8.09656684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03538812" y3="-2.67027719" z3="7.90331746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92816319" y3="-1.66375981" z3="9.03021165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08811671" y3="-0.76590596" z3="8.30707156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59315295" y3="-1.08603817" z3="9.2425119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39188756" y3="0.28321578" z3="8.468172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07226309" y3="-0.83931237" z3="7.1661008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55703231" y3="-0.56502836" z3="6.20946304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25360682" y3="-1.8897958" z3="7.05019831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15809044" y3="0.05102314" z3="7.36470093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88251067" y3="-0.16332562" z3="6.55836712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66172297" y3="-0.22684977" z3="8.30979116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85290032" y3="1.54905374" z3="7.37118831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22425223" y3="1.84085036" z3="8.23027931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78094588" y3="2.14340774" z3="7.42736722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31871577" y3="1.84756823" z3="6.45048281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74866424" y3="-2.88681757" z3="7.07456683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03199927" y3="-2.33705294" z3="8.01515491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21284951" y3="-1.1456976" z3="6.95244142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79484906" y3="-0.37717392" z3="6.2937123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.1459446" y3="3.22343372" z3="8.52895794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95525203" y3="3.67752295" z3="9.1277204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.75869621" y3="3.99557368" z3="7.84286448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33021703" y3="2.95085966" z3="9.22236658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64044293" y3="1.99946138" z3="7.76240229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43179944" y3="2.3002876" z3="7.0505592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81162672" y3="1.60241346" z3="7.15178345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17718061" y3="0.91136693" z3="8.68708875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97762173" y3="1.33991457" z3="9.32266964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40567601" y3="0.55714911" z3="9.39169947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83087054" y3="-0.28345375" z3="8.02589706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20052066" y3="-1.25240273" z3="8.76072567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46056675" y3="-0.01413067" z3="7.14790487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3344,-1.8352,1.8188;-4.7014,-.8734,2.2178;-4.7067,-1.9231,.7839;-3.2314,-1.7819,1.7755;-4.7942,-3.0184,2.6687;-4.5077,-3.9589,2.1652;-5.8989,-3.026,2.725;-4.2202,-3.0428,4.0871;-3.1163,-3.1011,4.0396;-4.5632,-3.9559,4.6034;-4.62,-1.8294,4.9405;-5.7226,-1.7446,4.9516;-4.2042,-.9015,4.515;-4.1502,-1.9907,6.3589;-2.3381,-1.6239,8.0966;-2.0354,-2.6703,7.9033;-2.9282,-1.6638,9.0302;-1.0881,-.7659,8.3071;-.5932,-1.086,9.2425;-1.3919,.2832,8.4682;-.0723,-.8393,7.1661;-.557,-.565,6.2095;.2536,-1.8898,7.0502;1.1581,.051,7.3647;1.8825,-.1633,6.5584;1.6617,-.2268,8.3098;.8529,1.5491,7.3712;.2243,1.8409,8.2303;1.7809,2.1434,7.4274;.3187,1.8476,6.4505;-4.7487,-2.8868,7.0746;-5.032,-2.3371,8.0152;-3.2128,-1.1457,6.9524;-2.7948,-.3772,6.2937;-3.1459,3.2234,8.529;-3.9553,3.6775,9.1277;-2.7587,3.9956,7.8429;-2.3302,2.9509,9.2224;-3.6404,1.9995,7.7624;-4.4318,2.3003,7.0506;-2.8116,1.6024,7.1518;-4.1772,.9114,8.6871;-4.9776,1.3399,9.3227;-3.4057,.5571,9.3917;-4.8309,-.2835,8.0259;-5.2005,-1.2524,8.7607;-5.4606,-.0141,7.1479;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263638264630</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">0.000058996663 0.000017947076 0.015151002042 0.004400302358</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.007627550046 0.005085033364</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117024881 -0.000006917 0.000148164 0.000361120 0.001278313 0.002669651 0.002968564 0.003361555 0.003996557 0.004244371 0.005448886 0.005643206 0.006610857 0.007509756 0.007773449 0.008446097 0.009949132 0.010218674 0.011269524 0.013042783 0.014768694 0.018014261 0.020041602 0.022170900 0.022662202 0.025425629 0.026680175 0.028383585 0.031197526 0.038571424 0.039326492 0.040669750 0.044213491 0.047035861 0.048217134 0.050948523 0.051746293 0.052890039 0.053752286 0.054252476 0.055756808 0.058005335 0.058873430 0.061291449 0.064036412 0.065539504 0.066257736 0.067353165 0.072371814 0.075310423 0.077571335 0.078739704 0.082865436 0.083656527 0.086342484 0.087722629 0.093683753 0.095224974 0.097311879 0.106563806 0.109281153 0.112114293 0.114243788 0.116188496 0.116648632 0.118504895 0.124547298 0.129845082 0.133123461 0.136457893 0.142135734 0.144874583 0.149207621 0.150152047 0.155294203 0.160584323 0.177475059 0.182994686 0.188225466 0.190659433 0.200998438 0.203725954 0.209759931 0.212666286 0.218085887 0.230007351 0.234295082 0.251178073 0.263128646 0.269044341 0.288260583 0.301177203 0.308608198 0.340144660 0.371244401 0.394129602 0.408430079 0.460244123 0.511002487 0.556293857 0.573811826 0.611152524 0.628287719 0.657812190 0.700346016 0.758953367 0.772386441 0.776750571 0.779912189 0.791650846 0.793190922 0.796201538 0.811077372 0.825388300 0.830169534 0.848090850 0.852012621 0.864283091 0.878860130 0.893212498 0.903778197 0.906530192 0.912860584 0.922864128 0.923855677 0.932859534 0.942023362 0.962202875 0.989961862 1.005066600 1.036123124 1.042735701 1.090388929 1.096468991 1.304493073</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">155</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.3278741" y3="-1.82926145" z3="1.82217451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69913379" y3="-0.8692969" z3="2.22168793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69709368" y3="-1.91677174" z3="0.78618396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22485376" y3="-1.77226119" z3="1.78191168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78587139" y3="-3.01528825" z3="2.66905785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49494645" y3="-3.95408595" z3="2.16466379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89065767" y3="-3.02675614" z3="2.72270821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21521632" y3="-3.03984651" z3="4.08885429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11096103" y3="-3.09435024" z3="4.04389694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55631508" y3="-3.95489361" z3="4.60287011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62117798" y3="-1.82901334" z3="4.94301066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72407945" y3="-1.74836787" z3="4.95210504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20815533" y3="-0.89885154" z3="4.5195051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15222871" y3="-1.99055908" z3="6.3617239">
                           <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="-1.08866397" y3="-0.76642" z3="8.30659447">
                           <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="-1.39120284" y3="0.28361523" z3="8.4647533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07385707" y3="-0.84483159" z3="7.16497794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55933876" y3="-0.57408159" z3="6.20768269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25107966" y3="-1.89601426" z3="7.05297228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15734814" y3="0.04532986" z3="7.35879798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88088219" y3="-0.17314572" z3="6.552825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66151207" y3="-0.22881981" z3="8.30465131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85338163" y3="1.54362369" z3="7.35895335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22521081" y3="1.83959246" z3="8.21698804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78190108" y3="2.1374506" z3="7.41221622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31914889" y3="1.83863292" z3="6.43710566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75080207" y3="-2.88666429" z3="7.07727194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03349964" y3="-2.33716988" z3="8.01806851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21500061" y3="-1.14546395" z3="6.95527611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79710026" y3="-0.37681226" z3="6.29660679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15106375" y3="3.22527751" z3="8.52964661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96065271" y3="3.67830495" z3="9.12889332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76565148" y3="3.99779419" z3="7.84294294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33432338" y3="2.95426629" z3="9.22250646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64436548" y3="2.00026849" z3="7.76394447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4367314" y3="2.29975588" z3="7.052638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.8154753" y3="1.60417042" z3="7.15276714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17882372" y3="0.91169693" z3="8.68944025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97858476" y3="1.33958659" z3="9.32630587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40586595" y3="0.55808642" z3="9.39278434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8327174" y3="-0.28346452" z3="8.02898488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20179482" y3="-1.25243047" z3="8.76406593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46289633" y3="-0.01441731" z3="7.1511974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3279,-1.8293,1.8222;-4.6991,-.8693,2.2217;-4.6971,-1.9168,.7862;-3.2249,-1.7723,1.7819;-4.7859,-3.0153,2.6691;-4.4949,-3.9541,2.1647;-5.8907,-3.0268,2.7227;-4.2152,-3.0398,4.0889;-3.111,-3.0944,4.0439;-4.5563,-3.9549,4.6029;-4.6212,-1.829,4.943;-5.7241,-1.7484,4.9521;-4.2082,-.8989,4.5195;-4.1522,-1.9906,6.3617;-2.3399,-1.6233,8.0993;-2.0389,-2.6704,7.9075;-2.9288,-1.6608,9.0337;-1.0887,-.7664,8.3066;-.5934,-1.0843,9.2426;-1.3912,.2836,8.4648;-.0739,-.8448,7.165;-.5593,-.5741,6.2077;.2511,-1.896,7.053;1.1573,.0453,7.3588;1.8809,-.1731,6.5528;1.6615,-.2288,8.3047;.8534,1.5436,7.359;.2252,1.8396,8.217;1.7819,2.1375,7.4122;.3191,1.8386,6.4371;-4.7508,-2.8867,7.0773;-5.0335,-2.3372,8.0181;-3.215,-1.1455,6.9553;-2.7971,-.3768,6.2966;-3.1511,3.2253,8.5296;-3.9607,3.6783,9.1289;-2.7657,3.9978,7.8429;-2.3343,2.9543,9.2225;-3.6444,2.0003,7.7639;-4.4367,2.2998,7.0526;-2.8155,1.6042,7.1528;-4.1788,.9117,8.6894;-4.9786,1.3396,9.3263;-3.4059,.5581,9.3928;-4.8327,-.2835,8.029;-5.2018,-1.2524,8.7641;-5.4629,-.0144,7.1512;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263638388211</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">0.000128579486 0.000035468011 0.006004264773 0.001662996713</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003499780668 0.002333187112</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117026768 0.000036223 0.000166579 0.000350827 0.001090939 0.002612537 0.002857785 0.003326600 0.003963188 0.004212126 0.005269754 0.005624390 0.006610852 0.007010619 0.007656499 0.008427742 0.009912604 0.010033911 0.011154177 0.012912888 0.014734969 0.017748651 0.020030378 0.022077290 0.022565179 0.025318374 0.026674481 0.028219226 0.031194845 0.038286887 0.039329292 0.040673269 0.044215348 0.047026488 0.048220614 0.050858819 0.051743990 0.052881086 0.053756297 0.054252914 0.055746990 0.057987871 0.058858061 0.061292633 0.064037516 0.065521036 0.066252969 0.067353067 0.072351196 0.075288639 0.077571052 0.078734246 0.082866156 0.083579817 0.086342627 0.087708360 0.093636462 0.095153985 0.097241401 0.106555038 0.109279524 0.112112236 0.114232259 0.116176434 0.116646765 0.118505098 0.124488341 0.129845294 0.133123271 0.136457217 0.142133699 0.144864565 0.149207151 0.150152680 0.155293854 0.160519516 0.177405998 0.182968910 0.188223378 0.190646857 0.200977200 0.203402800 0.209682255 0.212659074 0.217902161 0.229976452 0.234251663 0.251172395 0.263132824 0.269042468 0.288169694 0.301156292 0.308597783 0.340107766 0.371243115 0.394122113 0.408428829 0.460230814 0.510972503 0.556290755 0.573805295 0.611142657 0.628282104 0.657786412 0.700332900 0.758952536 0.772384263 0.776749186 0.779904159 0.791649091 0.793179165 0.796198532 0.811068539 0.825378697 0.830166515 0.848059208 0.851998464 0.864252240 0.878758254 0.893050761 0.903766873 0.906504206 0.912840943 0.922848255 0.923798231 0.932834233 0.941952244 0.962138641 0.989958023 1.005033270 1.036117694 1.042556397 1.090376094 1.096439867 1.304446814</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">156</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32587535" y3="-1.82700487" z3="1.82355404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69854036" y3="-0.86791466" z3="2.22373557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69434969" y3="-1.91396543" z3="0.78720127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.22296383" y3="-1.76859226" z3="1.78405375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78319068" y3="-3.01447693" z3="2.66889236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.49057021" y3="-3.95246929" z3="2.16398971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.88799904" y3="-3.02733713" z3="2.72133199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21391738" y3="-3.03985827" z3="4.08916889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10957893" y3="-3.0930503" z3="4.04527044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55447005" y3="-3.95573615" z3="4.60219411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62195332" y3="-1.83013497" z3="4.94396729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72496491" y3="-1.75107044" z3="4.95330986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21011783" y3="-0.89950146" z3="4.52052203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15331981" y3="-1.99095725" z3="6.36272819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34077358" y3="-1.62311961" z3="8.10003586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03960864" y3="-2.6702798" z3="7.90848934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92970982" y3="-1.66053377" z3="9.03449459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08960377" y3="-0.7660206" z3="8.30675447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59427622" y3="-1.08313258" z3="9.24302796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39212899" y3="0.28407603" z3="8.46400138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07487558" y3="-0.84523401" z3="7.16514375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.56057117" y3="-0.57537315" z3="6.20767329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25037324" y3="-1.89644165" z3="7.05395293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15609491" y3="0.0454953" z3="7.35805625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88011618" y3="-0.17408861" z3="6.55275024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65989567" y3="-0.22708627" z3="8.3046249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.8517815" y3="1.54373583" z3="7.35566572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22267702" y3="1.84083278" z3="8.2126379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78011468" y3="2.13789373" z3="7.40899815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.31839613" y3="1.83719193" z3="6.43285829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75191652" y3="-2.8869126" z3="7.07847912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03460714" y3="-2.33723378" z3="8.01916953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21603577" y3="-1.14576699" z3="6.95600818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79821028" y3="-0.37742285" z3="6.29694418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14762952" y3="3.22339855" z3="8.52930937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95464845" y3="3.67748283" z3="9.13116503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76245649" y3="3.995759" z3="7.8423197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32957816" y3="2.95005947" z3="9.21971592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.6452625" y3="2.00007741" z3="7.76371786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.43868713" y3="2.30167757" z3="7.05448374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.81856028" y3="1.60284137" z3="7.15032677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.17969394" y3="0.91179543" z3="8.68952425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.97922811" y3="1.33988594" z3="9.32655046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40661403" y3="0.55817514" z3="9.39271421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83371834" y3="-0.28346907" z3="8.02939872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20278784" y3="-1.25218827" z3="8.76483134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46393965" y3="-0.01466804" z3="7.15160893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3259,-1.827,1.8236;-4.6985,-.8679,2.2237;-4.6943,-1.914,.7872;-3.223,-1.7686,1.7841;-4.7832,-3.0145,2.6689;-4.4906,-3.9525,2.164;-5.888,-3.0273,2.7213;-4.2139,-3.0399,4.0892;-3.1096,-3.0931,4.0453;-4.5545,-3.9557,4.6022;-4.622,-1.8301,4.944;-5.725,-1.7511,4.9533;-4.2101,-.8995,4.5205;-4.1533,-1.991,6.3627;-2.3408,-1.6231,8.1;-2.0396,-2.6703,7.9085;-2.9297,-1.6605,9.0345;-1.0896,-.766,8.3068;-.5943,-1.0831,9.243;-1.3921,.2841,8.464;-.0749,-.8452,7.1651;-.5606,-.5754,6.2077;.2504,-1.8964,7.054;1.1561,.0455,7.3581;1.8801,-.1741,6.5528;1.6599,-.2271,8.3046;.8518,1.5437,7.3557;.2227,1.8408,8.2126;1.7801,2.1379,7.409;.3184,1.8372,6.4329;-4.7519,-2.8869,7.0785;-5.0346,-2.3372,8.0192;-3.216,-1.1458,6.956;-2.7982,-.3774,6.2969;-3.1476,3.2234,8.5293;-3.9546,3.6775,9.1312;-2.7625,3.9958,7.8423;-2.3296,2.9501,9.2197;-3.6453,2.0001,7.7637;-4.4387,2.3017,7.0545;-2.8186,1.6028,7.1503;-4.1797,.9118,8.6895;-4.9792,1.3399,9.3266;-3.4066,.5582,9.3927;-4.8337,-.2835,8.0294;-5.2028,-1.2522,8.7648;-5.4639,-.0147,7.1516;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263638686118</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">0.000101603509 0.000027921283 0.008883192383 0.002385634611</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004428980899 0.002952653932</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117029394 0.000005500 0.000136974 0.000356902 0.000737590 0.002463149 0.002739655 0.003324262 0.003926292 0.004182900 0.005066578 0.005606625 0.006459165 0.006641063 0.007656073 0.008419461 0.009828717 0.010001617 0.011103154 0.012849668 0.014703871 0.017534231 0.020028707 0.021994238 0.022518596 0.025272457 0.026669403 0.028111383 0.031193610 0.038005195 0.039331013 0.040675862 0.044217347 0.047023721 0.048224727 0.050791787 0.051744354 0.052875630 0.053760441 0.054252647 0.055739001 0.057974746 0.058845240 0.061291120 0.064038474 0.065506101 0.066248844 0.067356360 0.072331126 0.075268473 0.077570832 0.078730766 0.082866594 0.083516300 0.086342802 0.087698412 0.093595617 0.095096157 0.097179929 0.106547193 0.109278104 0.112109134 0.114220204 0.116165838 0.116646006 0.118504310 0.124432577 0.129844107 0.133122933 0.136457071 0.142132504 0.144852543 0.149207766 0.150152888 0.155293468 0.160469504 0.177342375 0.182947634 0.188222674 0.190635256 0.200952424 0.203108806 0.209614495 0.212654492 0.217724122 0.229947144 0.234210726 0.251168842 0.263136064 0.269042082 0.288052461 0.301135065 0.308599341 0.340088136 0.371238884 0.394113999 0.408433914 0.460222694 0.510949431 0.556289066 0.573799973 0.611137013 0.628274901 0.657741004 0.700314499 0.758951455 0.772380501 0.776747441 0.779897345 0.791647757 0.793167470 0.796193037 0.811057753 0.825372986 0.830161024 0.848027153 0.851979008 0.864210714 0.878688925 0.892888808 0.903761814 0.906474034 0.912829795 0.922823536 0.923711449 0.932805642 0.941902473 0.962075562 0.989955694 1.005008973 1.036114747 1.042375709 1.090363641 1.096412174 1.304402618</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">157</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32123549" y3="-1.82395476" z3="1.82553752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.69395253" y3="-0.8650886" z3="2.22629518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68837226" y3="-1.90954272" z3="0.78864003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2181937" y3="-1.76604814" z3="1.78756932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78009756" y3="-3.01217229" z3="2.66900332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.48702697" y3="-3.94968604" z3="2.16345526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.8850011" y3="-3.02481587" z3="2.71997821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21274115" y3="-3.03897557" z3="4.09006698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.10831522" y3="-3.09201071" z3="4.04757392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.55386207" y3="-3.95544172" z3="4.60161789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.62207679" y3="-1.8301041" z3="4.94536242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72511913" y3="-1.75166905" z3="4.95382586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.21055272" y3="-0.89881158" z3="4.52297866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15370079" y3="-1.99152372" z3="6.36421927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.34145087" y3="-1.62228041" z3="8.10190837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.04066118" y3="-2.66977807" z3="7.91159869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92992449" y3="-1.6583382" z3="9.03666754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08999697" y3="-0.76512151" z3="8.30671766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59461628" y3="-1.08026142" z3="9.24362438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.3923196" y3="0.28546624" z3="8.461628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07555125" y3="-0.84735782" z3="7.16502984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5614114" y3="-0.57965108" z3="6.20705721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.24914977" y3="-1.89897343" z3="7.05631483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15588745" y3="0.04323867" z3="7.35539997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.87983891" y3="-0.17928187" z3="6.55088179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.65938838" y3="-0.22671478" z3="8.30284622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85246882" y3="1.54162191" z3="7.34828569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22270711" y3="1.84164861" z3="8.20375471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78110253" y3="2.13538235" z3="7.40069218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32017269" y3="1.83267105" z3="6.42406829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.75220008" y3="-2.88758212" z3="7.07983345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03515571" y3="-2.33789728" z3="8.02049847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21683837" y3="-1.1459318" z3="6.95757322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79924389" y3="-0.37744769" z3="6.29851777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.14930842" y3="3.22290638" z3="8.5299713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95514661" y3="3.67647909" z3="9.13385435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.76550495" y3="3.99587825" z3="7.84285494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32988495" y3="2.94896783" z3="9.21851221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.64848241" y3="2.00020954" z3="7.76438291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44305711" y3="2.30243606" z3="7.05669876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82289148" y3="1.60322307" z3="7.14931419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18151347" y3="0.91142777" z3="8.69042851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98082433" y3="1.33889889" z3="9.32812256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40762304" y3="0.55828899" z3="9.39297939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83514135" y3="-0.28416894" z3="8.03053966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20380743" y3="-1.25295856" z3="8.76605615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46539657" y3="-0.01581755" z3="7.15261478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3212,-1.824,1.8255;-4.694,-.8651,2.2263;-4.6884,-1.9095,.7886;-3.2182,-1.766,1.7876;-4.7801,-3.0122,2.669;-4.487,-3.9497,2.1635;-5.885,-3.0248,2.72;-4.2127,-3.039,4.0901;-3.1083,-3.092,4.0476;-4.5539,-3.9554,4.6016;-4.6221,-1.8301,4.9454;-5.7251,-1.7517,4.9538;-4.2106,-.8988,4.523;-4.1537,-1.9915,6.3642;-2.3415,-1.6223,8.1019;-2.0407,-2.6698,7.9116;-2.9299,-1.6583,9.0367;-1.09,-.7651,8.3067;-.5946,-1.0803,9.2436;-1.3923,.2855,8.4616;-.0756,-.8474,7.165;-.5614,-.5797,6.2071;.2491,-1.899,7.0563;1.1559,.0432,7.3554;1.8798,-.1793,6.5509;1.6594,-.2267,8.3028;.8525,1.5416,7.3483;.2227,1.8416,8.2038;1.7811,2.1354,7.4007;.3202,1.8327,6.4241;-4.7522,-2.8876,7.0798;-5.0352,-2.3379,8.0205;-3.2168,-1.1459,6.9576;-2.7992,-.3774,6.2985;-3.1493,3.2229,8.53;-3.9551,3.6765,9.1339;-2.7655,3.9959,7.8429;-2.3299,2.949,9.2185;-3.6485,2.0002,7.7644;-4.4431,2.3024,7.0567;-2.8229,1.6032,7.1493;-4.1815,.9114,8.6904;-4.9808,1.3389,9.3281;-3.4076,.5583,9.393;-4.8351,-.2842,8.0305;-5.2038,-1.253,8.7661;-5.4654,-.0158,7.1526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263639069696</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">0.000082668506 0.000027187240 0.014816418244 0.003433267600</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.005443427239 0.003628951493</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117034347 0.000007725 0.000098939 0.000287227 0.000452111 0.002226113 0.002627904 0.003306625 0.003901877 0.004128051 0.004932778 0.005594305 0.006320038 0.006640676 0.007655505 0.008416782 0.009785836 0.010000106 0.011078669 0.012827603 0.014704932 0.017468343 0.020027927 0.021974508 0.022503705 0.025238112 0.026668398 0.028070653 0.031191572 0.037953634 0.039333348 0.040676754 0.044221507 0.047022376 0.048229182 0.050765124 0.051746241 0.052870945 0.053766873 0.054252349 0.055733805 0.057968842 0.058840521 0.061291436 0.064038502 0.065502434 0.066248246 0.067356121 0.072326108 0.075261152 0.077568821 0.078729749 0.082866777 0.083483636 0.086343734 0.087693640 0.093581960 0.095077334 0.097147569 0.106539465 0.109275457 0.112108610 0.114214718 0.116162465 0.116643025 0.118503848 0.124412659 0.129848567 0.133123220 0.136456957 0.142130571 0.144845443 0.149206336 0.150155764 0.155293003 0.160458164 0.177326426 0.182943672 0.188219742 0.190629470 0.200946707 0.203020023 0.209581882 0.212654884 0.217657928 0.229895809 0.234190937 0.251164585 0.263143675 0.269040404 0.287992773 0.301132386 0.308571213 0.340078157 0.371226384 0.394104503 0.408427950 0.460212207 0.510940959 0.556286707 0.573797457 0.611126362 0.628275079 0.657717955 0.700309178 0.758949942 0.772374259 0.776745739 0.779895510 0.791640423 0.793156372 0.796185609 0.811052860 0.825371045 0.830156438 0.848010544 0.851951323 0.864182896 0.878623285 0.892820053 0.903748285 0.906438021 0.912814809 0.922807749 0.923649021 0.932781368 0.941790957 0.962050500 0.989952030 1.004993897 1.036113686 1.042330298 1.090357759 1.096392194 1.304372844</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">158</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31961332" y3="-1.8274526" z3="1.82378493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.68375601" y3="-0.8651661" z3="2.22445384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.68915118" y3="-1.91072616" z3="0.78753037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21610929" y3="-1.77870621" z3="1.78400646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.78694612" y3="-3.01131714" z3="2.66885379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.50184339" y3="-3.95167696" z3="2.16383446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.89195526" y3="-3.01516504" z3="2.72103522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.21832161" y3="-3.04118246" z3="4.0893318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.11426655" y3="-3.10161241" z3="4.04562727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.56498545" y3="-3.95500213" z3="4.60196986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.6188795" y3="-1.82909534" z3="4.94422412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.72154709" y3="-1.74418373" z3="4.95427849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.20273484" y3="-0.90056794" z3="4.5202815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.15002017" y3="-1.99140095" z3="6.36281464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33958677" y3="-1.62041548" z3="8.102078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.03823976" y3="-2.66782902" z3="7.91229876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92836022" y3="-1.65650887" z3="9.03663859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08860773" y3="-0.76254484" z3="8.30684102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59354316" y3="-1.07660487" z3="9.24428612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39141578" y3="0.28807832" z3="8.4605702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07367131" y3="-0.84570711" z3="7.16566746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55892095" y3="-0.57763864" z3="6.2074366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25004879" y3="-1.89765741" z3="7.05719177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.15867863" y3="0.04356432" z3="7.356472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.8826909" y3="-0.17997991" z3="6.55227835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66151391" y3="-0.22683922" z3="8.30420079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85707449" y3="1.54233804" z3="7.34903015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22729422" y3="1.84322763" z3="8.20418201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78641154" y3="2.13498687" z3="7.40182504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32556985" y3="1.83391967" z3="6.42451069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.7476553" y3="-2.88872718" z3="7.07761216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.03236006" y3="-2.33963865" z3="8.01829343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21466102" y3="-1.14491606" z3="6.9571928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79764781" y3="-0.37548528" z3="6.29888935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15421457" y3="3.22309497" z3="8.53242099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96116665" y3="3.67533029" z3="9.13583845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77062947" y3="3.99698668" z3="7.84623519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33514993" y3="2.94959113" z3="9.22156769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65124547" y3="2.00033082" z3="7.76553655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44576246" y3="2.30198308" z3="7.05751985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82468599" y3="1.60489046" z3="7.15076378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1833409" y3="0.91017463" z3="8.6904533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98350406" y3="1.33608819" z3="9.328098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40928037" y3="0.55753317" z3="9.39306637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83503954" y3="-0.28574474" z3="8.02931982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20307713" y3="-1.25555908" z3="8.76397728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46487017" y3="-0.01772946" z3="7.15103253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3196,-1.8275,1.8238;-4.6838,-.8652,2.2245;-4.6892,-1.9107,.7875;-3.2161,-1.7787,1.784;-4.7869,-3.0113,2.6689;-4.5018,-3.9517,2.1638;-5.892,-3.0152,2.721;-4.2183,-3.0412,4.0893;-3.1143,-3.1016,4.0456;-4.565,-3.955,4.602;-4.6189,-1.8291,4.9442;-5.7215,-1.7442,4.9543;-4.2027,-.9006,4.5203;-4.15,-1.9914,6.3628;-2.3396,-1.6204,8.1021;-2.0382,-2.6678,7.9123;-2.9284,-1.6565,9.0366;-1.0886,-.7625,8.3068;-.5935,-1.0766,9.2443;-1.3914,.2881,8.4606;-.0737,-.8457,7.1657;-.5589,-.5776,6.2074;.25,-1.8977,7.0572;1.1587,.0436,7.3565;1.8827,-.18,6.5523;1.6615,-.2268,8.3042;.8571,1.5423,7.349;.2273,1.8432,8.2042;1.7864,2.135,7.4018;.3256,1.8339,6.4245;-4.7477,-2.8887,7.0776;-5.0324,-2.3396,8.0183;-3.2147,-1.1449,6.9572;-2.7976,-.3755,6.2989;-3.1542,3.2231,8.5324;-3.9612,3.6753,9.1358;-2.7706,3.997,7.8462;-2.3351,2.9496,9.2216;-3.6512,2.0003,7.7655;-4.4458,2.302,7.0575;-2.8247,1.6049,7.1508;-4.1833,.9102,8.6905;-4.9835,1.3361,9.3281;-3.4093,.5575,9.3931;-4.835,-.2857,8.0293;-5.2031,-1.2556,8.764;-5.4649,-.0177,7.151;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263640131804</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">0.000228880840 0.000051638600 0.020942695479 0.004928879732</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001966088558 0.001310725706</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117035852 0.000026418 0.000138044 0.000226506 0.000385905 0.002248218 0.002601419 0.003299782 0.003907417 0.004131158 0.004920957 0.005590726 0.006300133 0.006642519 0.007655229 0.008416434 0.009782632 0.010004452 0.011076231 0.012825782 0.014705239 0.017459850 0.020027660 0.021970600 0.022501835 0.025238342 0.026668697 0.028068271 0.031191112 0.037955279 0.039335067 0.040678828 0.044224438 0.047023577 0.048233737 0.050763005 0.051747343 0.052872411 0.053772313 0.054252227 0.055736827 0.057968578 0.058840360 0.061291221 0.064039212 0.065504979 0.066248230 0.067358102 0.072326046 0.075261755 0.077568837 0.078729812 0.082867366 0.083480794 0.086342767 0.087693254 0.093580809 0.095075702 0.097145510 0.106539510 0.109274339 0.112108159 0.114214338 0.116159449 0.116638966 0.118504366 0.124410529 0.129851302 0.133123724 0.136457267 0.142130381 0.144846519 0.149206442 0.150158739 0.155292934 0.160458144 0.177326955 0.182945470 0.188220925 0.190628698 0.200948074 0.203015012 0.209584583 0.212653250 0.217657760 0.229899554 0.234186023 0.251162124 0.263152099 0.269039371 0.287968423 0.301136264 0.308584837 0.340082268 0.371225736 0.394105500 0.408428593 0.460212742 0.510943898 0.556290654 0.573797898 0.611128670 0.628274955 0.657717396 0.700307283 0.758950397 0.772374752 0.776748932 0.779895245 0.791639709 0.793157876 0.796184876 0.811053614 0.825371185 0.830156622 0.848010729 0.851950885 0.864184783 0.878623299 0.892819876 0.903747845 0.906437468 0.912816010 0.922812475 0.923647212 0.932780731 0.941787403 0.962048974 0.989951624 1.005002587 1.036112640 1.042327235 1.090361713 1.096439414 1.304425409</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">159</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31920843" y3="-1.83570721" z3="1.8196383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.67157429" y3="-0.86865834" z3="2.21947812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69256617" y3="-1.91692056" z3="0.7845943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21532838" y3="-1.79922453" z3="1.77658421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.79710282" y3="-3.01272272" z3="2.66841554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.52278609" y3="-3.95713642" z3="2.16494843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90199705" y3="-3.00502798" z3="2.72291557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.22596125" y3="-3.04499971" z3="4.08784632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12260009" y3="-3.11530419" z3="4.04206751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.57971145" y3="-3.95466398" z3="4.60298158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61431732" y3="-1.82783788" z3="4.94109516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71629445" y3="-1.73355302" z3="4.9525097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.19133431" y3="-0.9034421" z3="4.51489219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.1452908" y3="-1.99111729" z3="6.35960731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33761626" y3="-1.61793597" z3="8.10143254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0350085" y3="-2.66505324" z3="7.912115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92729733" y3="-1.65460081" z3="9.03539772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08769506" y3="-0.75878412" z3="8.30719865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59320213" y3="-1.07213175" z3="9.24516462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39159297" y3="0.29162539" z3="8.46027618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.07168425" y3="-0.84142055" z3="7.16696316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.55596179" y3="-0.57238866" z3="6.20850776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2516989" y3="-1.89341689" z3="7.05791926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16089934" y3="0.04711698" z3="7.35952555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88556133" y3="-0.17652331" z3="6.55598244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.6626679" y3="-0.2240077" z3="8.30758418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86022766" y3="1.54603491" z3="7.3524302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22980864" y3="1.84702411" z3="8.20708006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78986928" y3="2.1380518" z3="7.40625136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.32976179" y3="1.83830194" z3="6.42752225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.74235971" y3="-2.88956119" z3="7.07340146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02976308" y3="-2.34086771" z3="8.01375529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.21195794" y3="-1.14344656" z3="6.95555645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79524753" y3="-0.3730459" z3="6.2981834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15378341" y3="3.22076754" z3="8.53823281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95938771" y3="3.67190407" z3="9.14433558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77025531" y3="3.99651768" z3="7.85415019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3340151" y3="2.94390859" z3="9.22535857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65331934" y3="2.00115084" z3="7.76785123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44846187" y3="2.30605591" z3="7.06185815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82801323" y3="1.60672816" z3="7.15069026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.1853422" y3="0.9086532" z3="8.69002917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98660713" y3="1.33249991" z3="9.32771243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41163972" y3="0.55558188" z3="9.39281734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83490543" y3="-0.28693397" z3="8.0261509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.2033492" y3="-1.25761874" z3="8.75928913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46343977" y3="-0.01853264" z3="7.14705427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3192,-1.8357,1.8196;-4.6716,-.8687,2.2195;-4.6926,-1.9169,.7846;-3.2153,-1.7992,1.7766;-4.7971,-3.0127,2.6684;-4.5228,-3.9571,2.1649;-5.902,-3.005,2.7229;-4.226,-3.045,4.0878;-3.1226,-3.1153,4.0421;-4.5797,-3.9547,4.603;-4.6143,-1.8278,4.9411;-5.7163,-1.7336,4.9525;-4.1913,-.9034,4.5149;-4.1453,-1.9911,6.3596;-2.3376,-1.6179,8.1014;-2.035,-2.6651,7.9121;-2.9273,-1.6546,9.0354;-1.0877,-.7588,8.3072;-.5932,-1.0721,9.2452;-1.3916,.2916,8.4603;-.0717,-.8414,7.167;-.556,-.5724,6.2085;.2517,-1.8934,7.0579;1.1609,.0471,7.3595;1.8856,-.1765,6.556;1.6627,-.224,8.3076;.8602,1.546,7.3524;.2298,1.847,8.2071;1.7899,2.1381,7.4063;.3298,1.8383,6.4275;-4.7424,-2.8896,7.0734;-5.0298,-2.3409,8.0138;-3.212,-1.1434,6.9556;-2.7952,-.373,6.2982;-3.1538,3.2208,8.5382;-3.9594,3.6719,9.1443;-2.7703,3.9965,7.8542;-2.334,2.9439,9.2254;-3.6533,2.0012,7.7679;-4.4485,2.3061,7.0619;-2.828,1.6067,7.1507;-4.1853,.9087,8.69;-4.9866,1.3325,9.3277;-3.4116,.5556,9.3928;-4.8349,-.2869,8.0262;-5.2033,-1.2576,8.7593;-5.4634,-.0185,7.1471;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263641234352</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">0.000250052264 0.000055300478 0.014073910103 0.003214722339</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001799623775 0.001199749183</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117035395 0.000043579 0.000109965 0.000222388 0.000394255 0.002254826 0.002604328 0.003299913 0.003907765 0.004133513 0.004921908 0.005590612 0.006299341 0.006642159 0.007655377 0.008416645 0.009782957 0.010005403 0.011075885 0.012825109 0.014705945 0.017459833 0.020027338 0.021971183 0.022501274 0.025238585 0.026668804 0.028067971 0.031191007 0.037956225 0.039335483 0.040679300 0.044224292 0.047023159 0.048233658 0.050762243 0.051746791 0.052872315 0.053772853 0.054252057 0.055736802 0.057968490 0.058839472 0.061290862 0.064038695 0.065504517 0.066248225 0.067358670 0.072326227 0.075261761 0.077568629 0.078729943 0.082867373 0.083479510 0.086338980 0.087693173 0.093580459 0.095074883 0.097144829 0.106539148 0.109273200 0.112107641 0.114213646 0.116156478 0.116636156 0.118504269 0.124410097 0.129850951 0.133122432 0.136457472 0.142130544 0.144846844 0.149206282 0.150158757 0.155293045 0.160458638 0.177327194 0.182945306 0.188221221 0.190628864 0.200946892 0.203014752 0.209584862 0.212651720 0.217657774 0.229898486 0.234182105 0.251159666 0.263152033 0.269039201 0.287943479 0.301138047 0.308587134 0.340078802 0.371225825 0.394105519 0.408426866 0.460212611 0.510944170 0.556290951 0.573797521 0.611128752 0.628274748 0.657716730 0.700304925 0.758950416 0.772375125 0.776749084 0.779895272 0.791639582 0.793157973 0.796182229 0.811053407 0.825371454 0.830156640 0.848010694 0.851951794 0.864184808 0.878623245 0.892816456 0.903746944 0.906437524 0.912815722 0.922810146 0.923645779 0.932780446 0.941787261 0.962046601 0.989951504 1.005001371 1.036112022 1.042326213 1.090362380 1.096444830 1.304433426</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">160</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.31832814" y3="-1.8406178" z3="1.81676107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.66276378" y3="-0.87035077" z3="2.21562425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.69386642" y3="-1.92057757" z3="0.78238141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21431138" y3="-1.81257235" z3="1.77200678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.8038509" y3="-3.01266568" z3="2.66808392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.53686" y3="-3.95989185" z3="2.16599132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.90859092" y3="-2.99691907" z3="2.72362348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23149415" y3="-3.04671061" z3="4.08695229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.12865738" y3="-3.12377061" z3="4.04008059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.59016" y3="-3.95349344" z3="4.60373299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.61161119" y3="-1.82632181" z3="4.93919756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.71309308" y3="-1.72595905" z3="4.95205627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.1843341" y3="-0.90478842" z3="4.511184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.14230064" y3="-1.99016051" z3="6.35753839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33589884" y3="-1.61705966" z3="8.10055457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.0327896" y3="-2.66394449" z3="7.91075081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92599145" y3="-1.65459654" z3="9.034238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08643729" y3="-0.75745753" z3="8.30735917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59288741" y3="-1.07016051" z3="9.2460534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39081639" y3="0.29294065" z3="8.45953167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06913988" y3="-0.84044141" z3="7.16828409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.5525024" y3="-0.57210437" z3="6.20914258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.2546971" y3="-1.89241085" z3="7.06020122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16300936" y3="0.04852305" z3="7.36174636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.88872087" y3="-0.1753506" z3="6.5591763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66371443" y3="-0.2219828" z3="8.31059397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86196077" y3="1.54738215" z3="7.35348816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.23056419" y3="1.84867015" z3="8.2073224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.79141972" y3="2.13966162" z3="7.40797309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33242092" y3="1.8389529" z3="6.42782992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73891938" y3="-2.88959221" z3="7.07051067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.0273413" y3="-2.34165458" z3="8.01117434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20985711" y3="-1.14225007" z3="6.95452921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.79322784" y3="-0.37110238" z3="6.29797243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15680667" y3="3.22112792" z3="8.54127359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.96269404" y3="3.67026789" z3="9.1483524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77469958" y3="3.99833858" z3="7.85805735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33639297" y3="2.94454724" z3="9.22754833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65490645" y3="2.00185028" z3="7.76961654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.4503728" y3="2.3065827" z3="7.06403872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82920093" y3="1.60907952" z3="7.15201349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18568365" y3="0.90774683" z3="8.69057023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98737317" y3="1.32997823" z3="9.32875093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41158506" y3="0.55469403" z3="9.39292265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83398759" y3="-0.28764756" z3="8.02524093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20204083" y3="-1.25944946" z3="8.75728497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.46221671" y3="-0.01900189" z3="7.146035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3183,-1.8406,1.8168;-4.6628,-.8704,2.2156;-4.6939,-1.9206,.7824;-3.2143,-1.8126,1.772;-4.8039,-3.0127,2.6681;-4.5369,-3.9599,2.166;-5.9086,-2.9969,2.7236;-4.2315,-3.0467,4.087;-3.1287,-3.1238,4.0401;-4.5902,-3.9535,4.6037;-4.6116,-1.8263,4.9392;-5.7131,-1.726,4.9521;-4.1843,-.9048,4.5112;-4.1423,-1.9902,6.3575;-2.3359,-1.6171,8.1006;-2.0328,-2.6639,7.9108;-2.926,-1.6546,9.0342;-1.0864,-.7575,8.3074;-.5929,-1.0702,9.2461;-1.3908,.2929,8.4595;-.0691,-.8404,7.1683;-.5525,-.5721,6.2091;.2547,-1.8924,7.0602;1.163,.0485,7.3617;1.8887,-.1754,6.5592;1.6637,-.222,8.3106;.862,1.5474,7.3535;.2306,1.8487,8.2073;1.7914,2.1397,7.408;.3324,1.839,6.4278;-4.7389,-2.8896,7.0705;-5.0273,-2.3417,8.0112;-3.2099,-1.1423,6.9545;-2.7932,-.3711,6.298;-3.1568,3.2211,8.5413;-3.9627,3.6703,9.1484;-2.7747,3.9983,7.8581;-2.3364,2.9445,9.2275;-3.6549,2.0019,7.7696;-4.4504,2.3066,7.064;-2.8292,1.6091,7.152;-4.1857,.9077,8.6906;-4.9874,1.33,9.3288;-3.4116,.5547,9.3929;-4.834,-.2876,8.0252;-5.202,-1.2594,8.7573;-5.4622,-.019,7.146;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263642031690</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">0.000208712793 0.000048885385 0.018595717296 0.004632238483</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002156072913 0.001437381942</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117035108 0.000030229 0.000120161 0.000214693 0.000394131 0.002239055 0.002599956 0.003300562 0.003907878 0.004129539 0.004922305 0.005590326 0.006298230 0.006640628 0.007657031 0.008416878 0.009783661 0.010006096 0.011075774 0.012825430 0.014706143 0.017459854 0.020027800 0.021971360 0.022500840 0.025240667 0.026668729 0.028068052 0.031190899 0.037956358 0.039335430 0.040679320 0.044224183 0.047023044 0.048233348 0.050761753 0.051746339 0.052872300 0.053772859 0.054251920 0.055736602 0.057968507 0.058838997 0.061290049 0.064038471 0.065504283 0.066248197 0.067358365 0.072325582 0.075261377 0.077568393 0.078729493 0.082866906 0.083478458 0.086335289 0.087692028 0.093580083 0.095074368 0.097143732 0.106538672 0.109272481 0.112107339 0.114212744 0.116154366 0.116633154 0.118504088 0.124409798 0.129850082 0.133121212 0.136457456 0.142130386 0.144846578 0.149206172 0.150158774 0.155292841 0.160458904 0.177327106 0.182944952 0.188220647 0.190628944 0.200946012 0.203014445 0.209584848 0.212648831 0.217657253 0.229895242 0.234178919 0.251157698 0.263151807 0.269039115 0.287911284 0.301138154 0.308586206 0.340074128 0.371225527 0.394104916 0.408422388 0.460211831 0.510943738 0.556290869 0.573797285 0.611128377 0.628274506 0.657714485 0.700303089 0.758950366 0.772374746 0.776748967 0.779895128 0.791639543 0.793157612 0.796180378 0.811053267 0.825371440 0.830156490 0.848010426 0.851951500 0.864184556 0.878622723 0.892811651 0.903746231 0.906435618 0.912815437 0.922805505 0.923640364 0.932778204 0.941784800 0.962042179 0.989949902 1.004997098 1.036111392 1.042325115 1.090361969 1.096441383 1.304430951</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">161</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32114123" y3="-1.84926705" z3="1.81185236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.65633849" y3="-0.87510544" z3="2.20906341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70008251" y3="-1.92894546" z3="0.77872474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2170845" y3="-1.8305854" z3="1.76395334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.81384826" y3="-3.01489483" z3="2.66769356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.55545571" y3="-3.9655082" z3="2.16761613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.91826029" y3="-2.9903635" z3="2.72581313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.23847921" y3="-3.04933699" z3="4.08536738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1363105" y3="-3.13425214" z3="4.03618963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.60232516" y3="-3.95230548" z3="4.60507573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60832762" y3="-1.82448617" z3="4.93566834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70910059" y3="-1.71608233" z3="4.94927713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.17512743" y3="-0.90651648" z3="4.50584646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13879161" y3="-1.98957331" z3="6.35395312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33376477" y3="-1.61704111" z3="8.09848831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02933094" y3="-2.66337421" z3="7.90769708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92497097" y3="-1.65630485" z3="9.03139355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.0854342" y3="-0.75647635" z3="8.30807468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59288994" y3="-1.07007539" z3="9.24696877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39103917" y3="0.29342625" z3="8.46135716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0664365" y3="-0.83662352" z3="7.17033424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54869289" y3="-0.56759353" z3="6.21090692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.25886643" y3="-1.88800918" z3="7.06131183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16417686" y3="0.05374406" z3="7.36693837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.891334" y3="-0.16782429" z3="6.56509209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66387446" y3="-0.2174174" z3="8.31603115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86097567" y3="1.55213799" z3="7.36047657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22813045" y3="1.85132894" z3="8.21394099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78951397" y3="2.14568011" z3="7.41697503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33213901" y3="1.84419374" z3="6.43462705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73563707" y3="-2.88938543" z3="7.06616877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02519225" y3="-2.34168772" z3="8.00686774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20694292" y3="-1.14172434" z3="6.95200712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78989921" y3="-0.37014745" z3="6.2962099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15399929" y3="3.21962278" z3="8.54465595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95876028" y3="3.66724426" z3="9.15444967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77305848" y3="3.99864986" z3="7.86282913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33232999" y3="2.94106508" z3="9.22873971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65384245" y3="2.00246802" z3="7.77062117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.44987258" y3="2.30954517" z3="7.06666928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.82917517" y3="1.61042977" z3="7.15115955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18461119" y3="0.90676947" z3="8.68969045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98676979" y3="1.32778334" z3="9.32809691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.41078669" y3="0.5530268" z3="9.39199928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.8321141" y3="-0.2879654" z3="8.02241501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.20078824" y3="-1.26031142" z3="8.75325935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45948264" y3="-0.01859397" z3="7.14280458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3211,-1.8493,1.8119;-4.6563,-.8751,2.2091;-4.7001,-1.9289,.7787;-3.2171,-1.8306,1.764;-4.8138,-3.0149,2.6677;-4.5555,-3.9655,2.1676;-5.9183,-2.9904,2.7258;-4.2385,-3.0493,4.0854;-3.1363,-3.1343,4.0362;-4.6023,-3.9523,4.6051;-4.6083,-1.8245,4.9357;-5.7091,-1.7161,4.9493;-4.1751,-.9065,4.5058;-4.1388,-1.9896,6.354;-2.3338,-1.617,8.0985;-2.0293,-2.6634,7.9077;-2.925,-1.6563,9.0314;-1.0854,-.7565,8.3081;-.5929,-1.0701,9.247;-1.391,.2934,8.4614;-.0664,-.8366,7.1703;-.5487,-.5676,6.2109;.2589,-1.888,7.0613;1.1642,.0537,7.3669;1.8913,-.1678,6.5651;1.6639,-.2174,8.316;.861,1.5521,7.3605;.2281,1.8513,8.2139;1.7895,2.1457,7.417;.3321,1.8442,6.4346;-4.7356,-2.8894,7.0662;-5.0252,-2.3417,8.0069;-3.2069,-1.1417,6.952;-2.7899,-.3701,6.2962;-3.154,3.2196,8.5447;-3.9588,3.6672,9.1544;-2.7731,3.9986,7.8628;-2.3323,2.9411,9.2287;-3.6538,2.0025,7.7706;-4.4499,2.3095,7.0667;-2.8292,1.6104,7.1512;-4.1846,.9068,8.6897;-4.9868,1.3278,9.3281;-3.4108,.553,9.392;-4.8321,-.288,8.0224;-5.2008,-1.2603,8.7533;-5.4595,-.0186,7.1428;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263642724488</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">0.000153454612 0.000041580990 0.010598619046 0.002463845593</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002932463174 0.001954975449</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117034903 0.000061933 0.000105301 0.000216258 0.000394098 0.002231142 0.002599116 0.003301296 0.003908356 0.004128609 0.004922932 0.005590649 0.006298814 0.006639879 0.007657442 0.008417238 0.009784925 0.010006340 0.011075863 0.012824956 0.014706416 0.017460079 0.020027940 0.021971385 0.022500535 0.025240904 0.026668623 0.028068216 0.031190852 0.037957060 0.039335299 0.040679261 0.044224024 0.047022682 0.048233164 0.050761268 0.051745845 0.052872287 0.053773147 0.054251938 0.055736374 0.057968421 0.058838247 0.061289509 0.064038011 0.065504042 0.066248162 0.067358339 0.072325118 0.075261469 0.077568127 0.078729217 0.082866584 0.083477702 0.086331498 0.087691065 0.093579742 0.095073573 0.097143518 0.106538311 0.109271682 0.112106786 0.114211791 0.116151882 0.116630204 0.118503949 0.124409643 0.129849414 0.133119832 0.136457453 0.142130334 0.144846243 0.149206196 0.150158660 0.155292693 0.160459851 0.177327468 0.182944627 0.188220362 0.190629146 0.200944688 0.203014419 0.209584981 0.212646266 0.217656631 0.229894039 0.234176468 0.251155477 0.263151616 0.269038771 0.287885859 0.301137950 0.308585150 0.340071243 0.371225997 0.394104854 0.408419715 0.460211728 0.510943900 0.556290797 0.573797010 0.611128349 0.628274187 0.657713639 0.700300858 0.758950308 0.772374667 0.776748938 0.779895163 0.791639534 0.793157587 0.796178073 0.811053265 0.825371388 0.830156498 0.848010361 0.851951443 0.864184487 0.878622714 0.892808317 0.903745336 0.906435498 0.912815057 0.922803299 0.923639195 0.932777882 0.941784697 0.962040164 0.989949365 1.004995430 1.036110748 1.042324195 1.090361462 1.096441315 1.304431753</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">162</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32031852" y3="-1.85277282" z3="1.80955548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.64949639" y3="-0.87619985" z3="2.20578445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70082026" y3="-1.93156649" z3="0.77687999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21625228" y3="-1.84053279" z3="1.7605887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.81893588" y3="-3.01451914" z3="2.66733701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.56605433" y3="-3.96726339" z3="2.16848585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.9231721" y3="-2.9838345" z3="2.72596756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24287499" y3="-3.05040305" z3="4.08464674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.1411692" y3="-3.14046728" z3="4.03484893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61053933" y3="-3.9511244" z3="4.60558051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60651031" y3="-1.82323029" z3="4.93422165">
                           <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="-4.17006046" y3="-0.90760234" z3="4.50285918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13687214" y3="-1.98863497" z3="6.3523645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33241566" y3="-1.61710077" z3="8.09757328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02755336" y3="-2.66314065" z3="7.90591939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92395909" y3="-1.65748811" z3="9.03021682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08451917" y3="-0.75620503" z3="8.30842343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59294674" y3="-1.06935398" z3="9.24800824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39059643" y3="0.29363253" z3="8.46101788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.0641405" y3="-0.83637371" z3="7.17190938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54563896" y3="-0.56869739" z3="6.21165777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26245878" y3="-1.8875361" z3="7.06418543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16533688" y3="0.05545547" z3="7.36920758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89389104" y3="-0.16612393" z3="6.56855259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66401015" y3="-0.21429916" z3="8.3193249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.86060821" y3="1.55359126" z3="7.36088513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.2262603" y3="1.8528985" z3="8.21322658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78847797" y3="2.14811002" z3="7.4181606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33278842" y3="1.84421503" z3="6.4339956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73359641" y3="-2.88912299" z3="7.06389156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02350312" y3="-2.34214293" z3="8.00506763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20532249" y3="-1.1409873" z3="6.95125107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78811317" y3="-0.36894714" z3="6.29607871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15538665" y3="3.21985023" z3="8.54635273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95993731" y3="3.66626542" z3="9.15710593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77573543" y3="3.99967455" z3="7.86480446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.33293965" y3="2.94158282" z3="9.2294554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65467014" y3="2.00288305" z3="7.77187498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.45128773" y3="2.30979752" z3="7.06863819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83008436" y3="1.61192205" z3="7.15170115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18416948" y3="0.9060779" z3="8.69032593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98641093" y3="1.3259168" z3="9.32939396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40981376" y3="0.55229287" z3="9.39201338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83098269" y3="-0.28847054" z3="8.02209313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19935025" y3="-1.26164218" z3="8.75218666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45831769" y3="-0.01879931" z3="7.14258521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3203,-1.8528,1.8096;-4.6495,-.8762,2.2058;-4.7008,-1.9316,.7769;-3.2163,-1.8405,1.7606;-4.8189,-3.0145,2.6673;-4.5661,-3.9673,2.1685;-5.9232,-2.9838,2.726;-4.2429,-3.0504,4.0846;-3.1412,-3.1405,4.0348;-4.6105,-3.9511,4.6056;-4.6065,-1.8232,4.9342;-5.7068,-1.7102,4.9491;-4.1701,-.9076,4.5029;-4.1369,-1.9886,6.3524;-2.3324,-1.6171,8.0976;-2.0276,-2.6631,7.9059;-2.924,-1.6575,9.0302;-1.0845,-.7562,8.3084;-.5929,-1.0694,9.248;-1.3906,.2936,8.461;-.0641,-.8364,7.1719;-.5456,-.5687,6.2117;.2625,-1.8875,7.0642;1.1653,.0555,7.3692;1.8939,-.1661,6.5686;1.664,-.2143,8.3193;.8606,1.5536,7.3609;.2263,1.8529,8.2132;1.7885,2.1481,7.4182;.3328,1.8442,6.434;-4.7336,-2.8891,7.0639;-5.0235,-2.3421,8.0051;-3.2053,-1.141,6.9513;-2.7881,-.3689,6.2961;-3.1554,3.2199,8.5464;-3.9599,3.6663,9.1571;-2.7757,3.9997,7.8648;-2.3329,2.9416,9.2295;-3.6547,2.0029,7.7719;-4.4513,2.3098,7.0686;-2.8301,1.6119,7.1517;-4.1842,.9061,8.6903;-4.9864,1.3259,9.3294;-3.4098,.5523,9.392;-4.831,-.2885,8.0221;-5.1994,-1.2616,8.7522;-5.4583,-.0188,7.1426;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263643036917</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">0.000151327676 0.000038624493 0.013864679912 0.003475129135</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002973679447 0.001982452965</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117034697 0.000037413 0.000105671 0.000221958 0.000393795 0.002212221 0.002600715 0.003306418 0.003908472 0.004123531 0.004921417 0.005590513 0.006297367 0.006643042 0.007662954 0.008417250 0.009786772 0.010007385 0.011076153 0.012826860 0.014706886 0.017458780 0.020029935 0.021971948 0.022500911 0.025248815 0.026668534 0.028069434 0.031190806 0.037961697 0.039335492 0.040679199 0.044224156 0.047024088 0.048233287 0.050761051 0.051745558 0.052872323 0.053773631 0.054251932 0.055736261 0.057968673 0.058837930 0.061289235 0.064038278 0.065505946 0.066248132 0.067358852 0.072324493 0.075261044 0.077568043 0.078728976 0.082866098 0.083477040 0.086328606 0.087690017 0.093579333 0.095072878 0.097142896 0.106538127 0.109271033 0.112107043 0.114211062 0.116150201 0.116627834 0.118503898 0.124409543 0.129848640 0.133118944 0.136457620 0.142130232 0.144846097 0.149206360 0.150158706 0.155292649 0.160459950 0.177327523 0.182944703 0.188220199 0.190629306 0.200944017 0.203013853 0.209585067 0.212644257 0.217656445 0.229893230 0.234176163 0.251153603 0.263154581 0.269039174 0.287865571 0.301141242 0.308584772 0.340068027 0.371230029 0.394106459 0.408416886 0.460211378 0.510944679 0.556290900 0.573796859 0.611128334 0.628274824 0.657713485 0.700299387 0.758950370 0.772374618 0.776749186 0.779895243 0.791640042 0.793157625 0.796177492 0.811053327 0.825371453 0.830156698 0.848010270 0.851951344 0.864184431 0.878622591 0.892805614 0.903745007 0.906435216 0.912814892 0.922802661 0.923639903 0.932777902 0.941784640 0.962038364 0.989948892 1.004994014 1.036111925 1.042323381 1.090361292 1.096442402 1.304433655</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">163</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.3214592" y3="-1.85930216" z3="1.80575452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.64343728" y3="-0.87970822" z3="2.20044126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70425342" y3="-1.93800844" z3="0.77397764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.2174484" y3="-1.85439747" z3="1.75466962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.82583213" y3="-3.01579776" z3="2.66705369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.57952828" y3="-3.97110085" z3="2.16992682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92973201" y3="-2.97830792" z3="2.7273688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24789199" y3="-3.05186829" z3="4.08363681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14675697" y3="-3.14796105" z3="4.03245464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61966205" y3="-3.94958413" z3="4.60665966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60391241" y3="-1.8213645" z3="4.93154732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70363077" y3="-1.7020544" z3="4.94633005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16260234" y3="-0.90846869" z3="4.49924037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13449206" y3="-1.98812984" z3="6.34980639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33103316" y3="-1.61742226" z3="8.09632709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02522137" y3="-2.66306744" z3="7.90392682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92345629" y3="-1.6590369" z3="9.02834989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08394088" y3="-0.75588379" z3="8.30926641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59322212" y3="-1.06961076" z3="9.24906076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39089485" y3="0.2936336" z3="8.4625142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06222841" y3="-0.83416399" z3="7.17384159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54301707" y3="-0.56712094" z3="6.21316787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26607995" y3="-1.88475319" z3="7.06636926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16546474" y3="0.05969723" z3="7.37279086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89538957" y3="-0.16054151" z3="6.57308248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66333984" y3="-0.20915089" z3="8.3234684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85813691" y3="1.55724824" z3="7.36404328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22202642" y3="1.85551796" z3="8.21539087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78489583" y3="2.15341374" z3="7.42275567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33119553" y3="1.84689041" z3="6.43640135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73181335" y3="-2.8887012" z3="7.06061433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02239128" y3="-2.34187478" z3="8.00188679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20324166" y3="-1.14080498" z3="6.94959154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78550576" y3="-0.36852132" z3="6.2950599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15245421" y3="3.21836159" z3="8.54948703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95584444" y3="3.66343486" z3="9.16294014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77398815" y3="3.99989156" z3="7.86910413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.3287363" y3="2.93826736" z3="9.23039222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65360039" y3="2.00328281" z3="7.773042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.45082105" y3="2.31233136" z3="7.07138693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83012688" y3="1.61281115" z3="7.1510636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18308868" y3="0.90524617" z3="8.6900342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98547404" y3="1.32423076" z3="9.32945832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40886741" y3="0.55077039" z3="9.39152947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.82959513" y3="-0.2885817" z3="8.02029987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19859135" y3="-1.2621821" z3="8.7493668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45621931" y3="-0.0182204" z3="7.14047016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3215,-1.8593,1.8058;-4.6434,-.8797,2.2004;-4.7043,-1.938,.774;-3.2174,-1.8544,1.7547;-4.8258,-3.0158,2.6671;-4.5795,-3.9711,2.1699;-5.9297,-2.9783,2.7274;-4.2479,-3.0519,4.0836;-3.1468,-3.148,4.0325;-4.6197,-3.9496,4.6067;-4.6039,-1.8214,4.9315;-5.7036,-1.7021,4.9463;-4.1626,-.9085,4.4992;-4.1345,-1.9881,6.3498;-2.331,-1.6174,8.0963;-2.0252,-2.6631,7.9039;-2.9235,-1.659,9.0283;-1.0839,-.7559,8.3093;-.5932,-1.0696,9.2491;-1.3909,.2936,8.4625;-.0622,-.8342,7.1738;-.543,-.5671,6.2132;.2661,-1.8848,7.0664;1.1655,.0597,7.3728;1.8954,-.1605,6.5731;1.6633,-.2092,8.3235;.8581,1.5572,7.364;.222,1.8555,8.2154;1.7849,2.1534,7.4228;.3312,1.8469,6.4364;-4.7318,-2.8887,7.0606;-5.0224,-2.3419,8.0019;-3.2032,-1.1408,6.9496;-2.7855,-.3685,6.2951;-3.1525,3.2184,8.5495;-3.9558,3.6634,9.1629;-2.774,3.9999,7.8691;-2.3287,2.9383,9.2304;-3.6536,2.0033,7.773;-4.4508,2.3123,7.0714;-2.8301,1.6128,7.1511;-4.1831,.9052,8.69;-4.9855,1.3242,9.3295;-3.4089,.5508,9.3915;-4.8296,-.2886,8.0203;-5.1986,-1.2622,8.7494;-5.4562,-.0182,7.1405;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.263643039893</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">0.000126089327 0.000037450438 0.004261326954 0.001082523088</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.003568898422 0.002379265615</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.117034585 0.000052312 0.000104845 0.000222155 0.000395046 0.002206473 0.002600694 0.003309423 0.003913934 0.004122569 0.004921330 0.005592769 0.006297697 0.006643868 0.007664676 0.008417521 0.009787718 0.010008660 0.011076374 0.012826342 0.014707321 0.017459643 0.020030441 0.021971847 0.022500687 0.025252036 0.026668533 0.028069800 0.031190851 0.037967259 0.039335511 0.040679171 0.044224168 0.047024697 0.048233510 0.050760955 0.051745315 0.052872360 0.053774570 0.054251935 0.055736234 0.057968842 0.058837374 0.061289402 0.064037955 0.065507932 0.066248212 0.067359337 0.072324659 0.075261011 0.077567853 0.078728883 0.082865896 0.083476551 0.086325444 0.087689510 0.093579334 0.095072184 0.097142778 0.106538027 0.109270648 0.112106919 0.114210197 0.116148707 0.116625633 0.118503844 0.124409498 0.129848122 0.133117818 0.136457627 0.142130255 0.144845866 0.149206375 0.150158663 0.155292578 0.160462297 0.177327783 0.182944530 0.188220138 0.190630151 0.200942988 0.203014134 0.209585309 0.212642606 0.217656097 0.229892584 0.234174429 0.251151832 0.263155393 0.269039624 0.287845911 0.301143664 0.308583916 0.340068574 0.371233914 0.394108398 0.408416041 0.460211885 0.510945889 0.556291577 0.573796886 0.611128328 0.628274997 0.657713158 0.700297749 0.758950518 0.772374696 0.776749223 0.779895284 0.791640317 0.793157664 0.796176000 0.811053282 0.825371418 0.830157513 0.848010561 0.851951703 0.864184586 0.878622802 0.892804019 0.903744508 0.906435187 0.912814565 0.922801000 0.923640125 0.932777983 0.941785068 0.962037308 0.989948703 1.004992908 1.036115319 1.042323607 1.090360979 1.096443042 1.304437672</array>
            </module>
            <module dictRef="cc:irc" id="irc">
               <module id="irc-center">
                  <molecule cmlx:templateRef="atom" id="irc-center.0">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.32059365" y3="-1.85709968" z3="1.80698227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.64464489" y3="-0.87844755" z3="2.2021201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70263975" y3="-1.9356585" z3="0.77487525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.21660752" y3="-1.85013614" z3="1.75672036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.82353062" y3="-3.01517632" z3="2.66704691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-4.57528454" y3="-3.96970852" z3="2.16944663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.92751086" y3="-2.97958031" z3="2.72656895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.24644333" y3="-3.05145127" z3="4.08393132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.14516595" y3="-3.14579565" z3="4.03337807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-4.61712356" y3="-3.95006658" z3="4.60623034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-4.60477621" y3="-1.82204651" z3="4.93241108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-5.70465352" y3="-1.70468642" z3="4.94746291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-4.16495626" y3="-0.90846183" z3="4.50020171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-4.13540758" y3="-1.98817244" z3="6.350634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.33156079" y3="-1.61751507" z3="8.09669316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-2.02603061" y3="-2.66323499" z3="7.90433487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92370181" y3="-1.65894843" z3="9.02890546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.08424748" y3="-0.75616242" z3="8.30911683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.59336901" y3="-1.06961229" z3="9.24894921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-1.39096533" y3="0.29343698" z3="8.46204415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-0.06277999" y3="-0.83507292" z3="7.17350264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.54379994" y3="-0.56836948" z3="6.21277571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="0.26547798" y3="-1.88575712" z3="7.06635078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.16509753" y3="0.05873364" z3="7.37174906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.89491878" y3="-0.16208489" z3="6.57205428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.66307598" y3="-0.20971074" z3="8.32256681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.85803142" y3="1.55637593" z3="7.36224033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.22207616" y3="1.85516552" z3="8.21354562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.78489242" y3="2.15238322" z3="7.42050194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.33102269" y3="1.84566069" z3="6.43450061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.73258599" y3="-2.88875821" z3="7.06161855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-5.02287823" y3="-2.3419852" z3="8.0029309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-3.20399269" y3="-1.14084609" z3="6.95020675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.78634573" y3="-0.36866782" z3="6.29547578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-3.15266811" y3="3.21856603" z3="8.54856999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-3.95608332" y3="3.66442262" z3="9.16125416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-2.77362591" y3="3.99930429" z3="7.86771958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-2.32934454" y3="2.93876172" z3="9.23000838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-3.65379515" y3="2.00309894" z3="7.77287218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-4.45090283" y3="2.31171357" z3="7.07094094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-2.83023577" y3="1.61229338" z3="7.15124643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-4.18334667" y3="0.90550081" z3="8.69034083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-4.98565882" y3="1.32478616" z3="9.32967802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.40909906" y3="0.5511573" z3="9.39186206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.83000768" y3="-0.28850874" z3="8.02103004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-5.19883694" y3="-1.2620182" z3="8.75039994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-5.45687639" y3="-0.01828316" z3="7.14135598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 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 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" 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="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.3206,-1.8571,1.807;-4.6446,-.8784,2.2021;-4.7026,-1.9357,.7749;-3.2166,-1.8501,1.7567;-4.8235,-3.0152,2.667;-4.5753,-3.9697,2.1694;-5.9275,-2.9796,2.7266;-4.2464,-3.0515,4.0839;-3.1452,-3.1458,4.0334;-4.6171,-3.9501,4.6062;-4.6048,-1.822,4.9324;-5.7047,-1.7047,4.9475;-4.165,-.9085,4.5002;-4.1354,-1.9882,6.3506;-2.3316,-1.6175,8.0967;-2.026,-2.6632,7.9043;-2.9237,-1.6589,9.0289;-1.0842,-.7562,8.3091;-.5934,-1.0696,9.2489;-1.391,.2934,8.462;-.0628,-.8351,7.1735;-.5438,-.5684,6.2128;.2655,-1.8858,7.0664;1.1651,.0587,7.3717;1.8949,-.1621,6.5721;1.6631,-.2097,8.3226;.858,1.5564,7.3622;.2221,1.8552,8.2135;1.7849,2.1524,7.4205;.331,1.8457,6.4345;-4.7326,-2.8888,7.0616;-5.0229,-2.342,8.0029;-3.204,-1.1408,6.9502;-2.7863,-.3687,6.2955;-3.1527,3.2186,8.5486;-3.9561,3.6644,9.1613;-2.7736,3.9993,7.8677;-2.3293,2.9388,9.23;-3.6538,2.0031,7.7729;-4.4509,2.3117,7.0709;-2.8302,1.6123,7.1512;-4.1833,.9055,8.6903;-4.9857,1.3248,9.3297;-3.4091,.5512,9.3919;-4.83,-.2885,8.021;-5.1988,-1.262,8.7504;-5.4569,-.0183,7.1414;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.263643301884</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-908.90068140 18.93031260 24.02330080 32.72805919 35.89052128 44.19940409 66.32949929 88.52148474 99.61973752 116.89656836 133.38482916 155.54494345 166.78799069 179.53748339 201.50173172 214.10677781 228.25948754 245.67756517 262.44162822 286.37075240 291.86779636 304.67334940 333.67038503 341.77958023 392.16886506 420.75845938 454.30307887 465.35809599 516.38695834 533.22572118 564.63886646 630.14714044 669.72190956 750.76238818 756.79686593 763.56151562 796.92361305 815.64195992 826.61210466 851.62403451 874.53844057 899.78649286 911.94995542 929.06520319 935.53605639 942.97049031 966.89212444 974.92919817 1007.17659401 1020.97927854 1027.80206154 1040.49001792 1063.70945450 1089.63322442 1100.39435037 1109.54894424 1117.39917383 1131.20549267 1134.29855207 1140.47141408 1148.06689916 1162.47616954 1165.68103277 1207.12772119 1224.01730106 1233.53414340 1251.22442392 1270.35037844 1277.10649180 1296.04270110 1301.37643659 1318.38980750 1320.29349940 1331.63157937 1337.41383589 1347.75541307 1361.26044102 1379.76625890 1387.98782257 1391.12017862 1392.64630063 1411.74929589 1419.26714195 1430.30350971 1430.60448440 1431.47965102 1436.16056565 1472.99736907 1474.07990618 1479.33721907 1485.20222308 1485.70161495 1487.20970914 1490.12507586 1493.26996998 1494.94868147 1497.31972368 1498.51123414 1502.96768729 1503.81098156 1505.86048780 1508.48120362 1540.99360777 1636.36098144 1682.61958809 1869.34619960 2966.73227825 3025.00309844 3027.14810598 3028.52155106 3029.98119544 3030.06258838 3032.05690552 3033.38967051 3034.20283375 3036.32324541 3041.73447504 3042.57981011 3043.85962259 3073.50684297 3078.64452129 3083.70605322 3087.08593692 3096.09463249 3101.13060070 3104.35537945 3113.26797802 3117.59283477 3120.32395378 3121.87670576 3123.46049256 3128.52121625 3129.25243580 3130.57605624 3190.05901395</array>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-3.88468147" y3="-2.74159938" z3="-1.78017069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-4.7799243" y3="-1.10216579" z3="-0.64923628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.49825943" y3="-1.72430533" z3="-0.08594159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.30138748" y3="-0.150166" z3="-0.86220313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.57788163" y3="-0.8232488" z3="0.25586359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.08439001" y3="-1.77733551" z3="0.52129332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.9288756" y3="-0.3751154" z3="1.20121498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53831498" y3="0.12174158" z3="-0.36546623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.04141677" y3="1.05914751" z3="-0.66859781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.08433553" y3="-0.33284148" z3="-1.26108915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.46351177" y3="0.4703715" z3="0.62575334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="0.82040499" y3="-0.02626874" z3="1.61420943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.27988959" y3="-0.54578191" z3="2.42773863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.09129697" y3="0.95945843" z3="2.03412246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.08772508" y3="-0.81088966" z3="1.26619722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.78235865" y3="-0.76049783" z3="2.12494179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="2.60417893" y3="-0.31101007" z3="0.42803416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="1.84402864" y3="-2.28044471" z3="0.91940865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="1.11526243" y3="-2.35753055" z3="0.08967089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.36797803" y3="-2.77369852" z3="1.7873076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="3.10982944" y3="-3.05154113" z3="0.53335986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.85268636" y3="-4.12084452" z3="0.426686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="3.84011382" y3="-2.99410623" z3="1.36250717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="3.76760819" y3="-2.56899336" z3="-0.75961624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="4.15047516" y3="-1.53751433" z3="-0.67074047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="4.62047024" y3="-3.21249503" z3="-1.03570015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="3.04853195" y3="-2.58671527" z3="-1.59910429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.81213817" y3="1.20735524" z3="1.62998957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-1.0527534" y3="2.0396001" z3="1.63157232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.1186833" y3="0.1535852" z3="0.43584294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="0.10140984" y3="-0.42442341" z3="-0.4679413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="3.34696689" y3="1.65048391" z3="-2.26793892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="3.56816245" y3="2.71515545" z3="-2.46079384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="3.53456429" y3="1.0917275" z3="-3.20034494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="4.06710273" y3="1.29168807" z3="-1.51085217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="1.91099796" y3="1.45872099" z3="-1.78688186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.20720986" y3="1.78926163" z3="-2.57349249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.72491258" y3="0.38112847" z3="-1.64003432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="1.62325842" y3="2.22012592" z3="-0.49677966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.84768028" y3="3.29408878" z3="-0.65329048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="2.2895811" y3="1.90117514" z3="0.32263185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="0.19169874" y3="2.20950819" z3="-0.00450906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-0.0652801" y3="2.75588571" z3="1.11404787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-0.55913775" y3="2.2973992" z3="-0.82202507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a32 a46" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" 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/C15H30O2/c1-4-7-10-11-13-15(12-8-5-2)17-18-16-14-9-6-3/h13-14H,4-12H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,35,24,5,39,21,8,42,18,15,11,33,45,14,46,31,32/CRV:13.3,14.3,15.3,18.2/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOH2C3HCHHHCHHCHHC3OH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s32s45;s45;/rC:-4.4356,-1.8012,-1.9632;-3.8102,-1.1677,-2.6163;-5.3489,-2.0525,-2.529;-3.8847,-2.7416,-1.7802;-4.7799,-1.1022,-.6492;-5.4983,-1.7243,-.0859;-5.3014,-.1502,-.8622;-3.5779,-.8232,.2559;-3.0844,-1.7773,.5213;-3.9289,-.3751,1.2012;-2.5383,.1217,-.3655;-3.0414,1.0591,-.6686;-2.0843,-.3328,-1.2611;-1.4635,.4704,.6258;.8204,-.0263,1.6142;.2799,-.5458,2.4277;1.0913,.9595,2.0341;2.0877,-.8109,1.2662;2.7824,-.7605,2.1249;2.6042,-.311,.428;1.844,-2.2804,.9194;1.1153,-2.3575,.0897;1.368,-2.7737,1.7873;3.1098,-3.0515,.5334;2.8527,-4.1208,.4267;3.8401,-2.9941,1.3625;3.7676,-2.569,-.7596;4.1505,-1.5375,-.6707;4.6205,-3.2125,-1.0357;3.0485,-2.5867,-1.5991;-1.8121,1.2074,1.63;-1.0528,2.0396,1.6316;-.1187,.1536,.4358;.1014,-.4244,-.4679;3.347,1.6505,-2.2679;3.5682,2.7152,-2.4608;3.5346,1.0917,-3.2003;4.0671,1.2917,-1.5109;1.911,1.4587,-1.7869;1.2072,1.7893,-2.5735;1.7249,.3811,-1.64;1.6233,2.2201,-.4968;1.8477,3.2941,-.6533;2.2896,1.9012,.3226;.1917,2.2095,-.0045;-.0653,2.7559,1.114;-.5591,2.2974,-.822;</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">-739.263643301884</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429524359328</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834118942556</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">0.447461581294</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451238319571</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812404982313</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">0.000054117274</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">0.000119996248</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379202221764</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884441080120</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">-739.263643301884</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429524359328</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.834118942556</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">0.447461581294</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451238319571</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.812404982313</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">0.000054117274</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">0.000119996248</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.379202221764</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.884441080120</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-4.32059365" y3="-1.85709968" z3="1.80698227">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-4.64464489" y3="-0.87844755" z3="2.2021201">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="-4.70263975" y3="-1.9356585" z3="0.77487525">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-3.21660752" y3="-1.85013614" z3="1.75672036">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-4.82353062" y3="-3.01517632" z3="2.66704691">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-4.57528454" y3="-3.96970852" z3="2.16944663">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-5.92751086" y3="-2.97958031" z3="2.72656895">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-4.24644333" y3="-3.05145127" z3="4.08393132">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-3.14516595" y3="-3.14579565" z3="4.03337807">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-4.61712356" y3="-3.95006658" z3="4.60623034">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-4.60477621" y3="-1.82204651" z3="4.93241108">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-5.70465352" y3="-1.70468642" z3="4.94746291">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-4.16495626" y3="-0.90846183" z3="4.50020171">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="C" id="a14" x3="-4.13540758" y3="-1.98817244" z3="6.350634">
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